Editor’s Choice Articles

Editor’s Choice articles are based on recommendations by the scientific editors of MDPI journals from around the world. Editors select a small number of articles recently published in the journal that they believe will be particularly interesting to readers, or important in the respective research area. The aim is to provide a snapshot of some of the most exciting work published in the various research areas of the journal.

Order results
Result details
Results per page
Select all
Export citation of selected articles as:
12 pages, 3476 KiB  
Article
Preparation of Large Volume Solid Argon Crystal and Its Feasibility Test as a Scintillation Material
by Lei Zhang, Chenkai Qiao, Jingjun Zhu, Yu Liu, Yulu Yan, Shin-Ted Lin, Shukui Liu, Changjian Tang and Haoyang Xing
Crystals 2022, 12(10), 1416; https://doi.org/10.3390/cryst12101416 - 7 Oct 2022
Cited by 3 | Viewed by 1904
Abstract
An important background to the liquid argon detectors is that they are caused by the diffusion of radioactive isotopes in a scintillator (liquid phase). This radioactive isotope is produced in argon’s surrounding devices, such as circulation pipelines and liquid argon containers. The solid [...] Read more.
An important background to the liquid argon detectors is that they are caused by the diffusion of radioactive isotopes in a scintillator (liquid phase). This radioactive isotope is produced in argon’s surrounding devices, such as circulation pipelines and liquid argon containers. The solid argon as a scintillation material in the detector can inhibit the diffusion and drift of radioactive isotopes in a solid phase scintillator. Additionally, the structure of a solid argon detector is simple and reduces the total source of radioactive background. In the CDEX-300 detection system, solid argon could substitute for liquid argon as the veto detector, preventing radioactive isotopes drifting to the central main detector (HPGe detectors array) surface to reduce backgrounds. Therefore, solid argon has great potential in the experiments since it is especially helpful to get the lower background in a larger active volume than liquid argon required in those low background detection experiments. This work introduces the preparation process and device of the large volume transparent crystalline argon, the acquisition of scintillation light, and the pulse amplitude spectrum of 137Cs obtained from a prototype detector of transparent solid argon crystal. The results show that the scheme proposed in this study can successfully produce a large volume transparent crystalline argon detector, the scintillation light signals can be effectively obtained from the solid argon scintillator, and the corresponding pulse amplitude spectrum is given. This work indicates that it is feasible to develop a solid argon crystal scintillation detector by using our approach. Full article
(This article belongs to the Special Issue Optoelectronics and Photonics in Crystals)
Show Figures

Figure 1

26 pages, 7177 KiB  
Article
A Lection in Humbleness: Crystallization of Chiral and Zwitterionic APIs Baclofen and Phenibut
by Marco Herbst, Daniel Komisarek, Till Strothmann and Vera Vasylyeva
Crystals 2022, 12(10), 1393; https://doi.org/10.3390/cryst12101393 - 1 Oct 2022
Cited by 5 | Viewed by 2096
Abstract
Crystallization and multicomponent crystal formation of active pharmaceutical ingredients Baclofen and Phenibut with dicarboxylic acid co-formers are discussed. The crystallization process of several crystalline entities is elucidated via single crystal—as well as powder X-ray—diffraction, followed by thermal analysis and phase stability studies over [...] Read more.
Crystallization and multicomponent crystal formation of active pharmaceutical ingredients Baclofen and Phenibut with dicarboxylic acid co-formers are discussed. The crystallization process of several crystalline entities is elucidated via single crystal—as well as powder X-ray—diffraction, followed by thermal analysis and phase stability studies over time. Both APIs form increasingly complex crystalline phases with co-formers malic and tartaric acid, where phase purity of a desired compound is not necessarily a given. Therefore, the influence of different solution and milling environments during crystallization on the outcome is studied. Emphasis is laid on how molecular influences such as the chirality, propensity to form hydrates as well as low solubility of Baclofen and Phenibut impede attempts to gather high-quality single crystals. The results highlight that targeted crystallization of these compounds with dicarboxylic acids can be difficult and unreliable. Full article
Show Figures

Graphical abstract

18 pages, 3145 KiB  
Article
The Family of MII3(TeIVO3)2(OH)2 (M = Mg, Mn, Co, Ni) Compounds—Prone to Inclusion of Foreign Components into Large Hexagonal Channels
by Felix Eder, Matthias Weil, Owen P. Missen, Uwe Kolitsch and Eugen Libowitzky
Crystals 2022, 12(10), 1380; https://doi.org/10.3390/cryst12101380 - 28 Sep 2022
Cited by 3 | Viewed by 2198
Abstract
MII3(TeIVO3)2(OH)2 (M = Mg, Mn, Co, Ni) compounds crystallize isotypically in the hexagonal space group P63mc (No. 186) with unit-cell parameters of a ≈ 13 Å, c ≈ 5 [...] Read more.
MII3(TeIVO3)2(OH)2 (M = Mg, Mn, Co, Ni) compounds crystallize isotypically in the hexagonal space group P63mc (No. 186) with unit-cell parameters of a ≈ 13 Å, c ≈ 5 Å. In the crystal structure, a framework with composition M3(TeO3)2(OH)1.50.5+ defines large hexagonal channels extending along [001] where the remaining OH anions are located. Crystal-growth studies under mild hydrothermal conditions with subsequent structure analyses on basis of X-ray diffraction methods revealed that parts of other anions present in solution such as CO32−, SO42−, SeO42−, NO3, Cl or Br could partly replace the OH anions in the channels. The incorporation of such anions into the M3(TeO3)2(OH)2 structure was confirmed by energy-dispersive X-ray spectrometry (EDS) measurements and Raman spectroscopy of selected single-crystals. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
Show Figures

Figure 1

16 pages, 4261 KiB  
Article
Composition Engineering of (Lu,Gd,Tb)3(Al,Ga)5O12:Ce Film/Gd3(Al,Ga)5O12:Ce Substrate Scintillators
by Oleg Sidletskiy, Vitalii Gorbenko, Tetiana Zorenko, Yurii Syrotych, Sandra Witkiwicz-Łukaszek, Jiri A. Mares, Romana Kucerkova, Martin Nikl, Iaroslav Gerasymov, Daniil Kurtsev, Alexander Fedorov and Yuriy Zorenko
Crystals 2022, 12(10), 1366; https://doi.org/10.3390/cryst12101366 - 27 Sep 2022
Cited by 6 | Viewed by 1899
Abstract
The paper addresses the development of composite scintillation materials providing simultaneous real-time monitoring of different types of ionizing radiation (α-, β-particles, γ-rays) in mixed fluxes of particles and quanta. The detectors are based on composite heavy oxide scintillators consisting of a thin single-crystalline [...] Read more.
The paper addresses the development of composite scintillation materials providing simultaneous real-time monitoring of different types of ionizing radiation (α-, β-particles, γ-rays) in mixed fluxes of particles and quanta. The detectors are based on composite heavy oxide scintillators consisting of a thin single-crystalline film and a bulk single-crystal substrate. The film and substrate respond to certain types of ionizing particles, forming together an all-in-one composite scintillator capable of distinguishing the type of radiation through the different time characteristics of the scintillation response. Here, we report the structure, composition, and scintillation properties under different ionizing radiations of (Lu,Gd,Tb)3(Al,Ga)5O12:Ce films deposited using liquid phase epitaxy onto Gd3(Al1−xGax)5O12:Ce (GAGG:Ce) single-crystal substrates. The most promising compositions with the highest light yields and the largest differences in scintillation decay timing under irradiation with α-, β-particles, and γ-rays were selected. Such detectors are promising for environmental security purposes, medical tomography, and other radiation detection applications. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
Show Figures

Figure 1

17 pages, 5427 KiB  
Article
Control of 11-Aza:4-X-SalA Cocrystal Polymorphs Using Heteroseeds That Switch On/Off Halogen Bonding
by Keyao Li, Monalisa Roy, Madiha Nisar, Lawrence W-Y. Wong, Herman H-Y. Sung, Richard K. Haynes and Ian D. Williams
Crystals 2022, 12(10), 1368; https://doi.org/10.3390/cryst12101368 - 27 Sep 2022
Viewed by 1460
Abstract
A family of: 1:1 cocrystals 11-Aza:4-X-SalA have been prepared from the potent anti-malarial compound 11-azaartemisinin with 4-halosalicylic acids. When X = 4-Cl, 4-Br and 4-I, two conformational polymorphs can be isolated in each case. Monoclinic type-I was found previously for parent 11-Aza:SalA ( [...] Read more.
A family of: 1:1 cocrystals 11-Aza:4-X-SalA have been prepared from the potent anti-malarial compound 11-azaartemisinin with 4-halosalicylic acids. When X = 4-Cl, 4-Br and 4-I, two conformational polymorphs can be isolated in each case. Monoclinic type-I was found previously for parent 11-Aza:SalA (1) and 11-Aza:4-Br-SalA (3a) which have polar 21 stacks of molecular pairs with no short halogen bond contacts between stacks. Orthorhombic type-II is found for 4-Cl (3b) and 4-I (4b) from solution growth. This has a translational stack of molecular pairs involving a conformational change of the acid-lactam hetero-synthon and supramolecular association of stacks via halogen bonds. Notably, phase pure polymorph type-I can be formed for 4-Cl (3a) and 4-I (4a) by hetero-seeding with 11-Aza:SalA, whist conversely phase pure type-II for 4-Br (2b) can be formed using homo-seeding from liquid assisted grinding (LAG) product. This work demonstrates both the viability of engineering polymorphic cocrystal forms using hetero-seeds and the involvement of halogen bonds in helping to discriminate quite different polymorphic types. Full article
(This article belongs to the Special Issue Advances in Functional Cocrystals)
Show Figures

Figure 1

12 pages, 4374 KiB  
Article
The Microstructures and Mechanical Properties of a Welded Ni-Based Hastelloy X Superalloy
by Yuan Liu, Qingqing Ding, Xiao Wei, Yuefei Zhang, Ze Zhang and Hongbin Bei
Crystals 2022, 12(10), 1336; https://doi.org/10.3390/cryst12101336 - 21 Sep 2022
Cited by 2 | Viewed by 2005
Abstract
The Hastelloy X superalloy is a widely used solid-solution Ni-based sheet alloy for gas turbines, aero-engine combustion chambers, and other hot-end components. To investigate the effect of microstructure, especially grain size, on its weldability, Hastelloy X alloy bars are homogenized, cold-rolled to thin [...] Read more.
The Hastelloy X superalloy is a widely used solid-solution Ni-based sheet alloy for gas turbines, aero-engine combustion chambers, and other hot-end components. To investigate the effect of microstructure, especially grain size, on its weldability, Hastelloy X alloy bars are homogenized, cold-rolled to thin sheets, and recrystallized under different conditions to obtain equiaxed grain microstructures with average grain sizes of ~5 μm, ~12 μm, and ~90 μm. The laser welding process is used for joining the alloy sheets, and then the alloy’s weldability is investigated through microstructural and mechanical property characterizations. The microstructures in weld consist of coarse columnar grains with dendrite, and grain sizes of these columnar grains are almost the same when grain size of Hastelloy X base metal increases from ~5 μm to ~90 μm. Moreover, although all welds exhibit lower yield strengths (YS), ultimate tensile strengths (UTS), and elongations to fracture (EF) than the base metal, the degrees of reduction in them become slight when the grain size of base metal increases from ~5 μm to ~90 μm. Full article
Show Figures

Figure 1

8 pages, 301 KiB  
Article
Effective Chiral Interactions between Nonchiral Rigid Macromolecules in a Chiral Solvent and the Induced Cholesteric Liquid Crystal Phase
by Mikhail A. Osipov and Alexey S. Merekalov
Crystals 2022, 12(9), 1318; https://doi.org/10.3390/cryst12091318 - 18 Sep 2022
Cited by 1 | Viewed by 1588
Abstract
It has been shown that a nonchiral anisotropic macromolecule embedded in a chiral dielectric solvent possesses an effective optical activity proportional to the optical activity of the solvent. As a result, there exists an effective chiral interaction between the macromolecules, which creates a [...] Read more.
It has been shown that a nonchiral anisotropic macromolecule embedded in a chiral dielectric solvent possesses an effective optical activity proportional to the optical activity of the solvent. As a result, there exists an effective chiral interaction between the macromolecules, which creates a torque acting on the primary axes of the two interacting molecules. A general expression for the effective chiral interaction potential has been derived in terms of the effective polarizability and the effective gyration tensor of the macromolecule in the chiral solvent. Explicit expressions for the components of the effective polarizability and the gyration have been obtained using the model of a hard rod filled with anisotropic dielectric and embedded into the isotropic chiral dielectric medium. The theory predicts the formation of the cholesteric helical structure in the nematic polymer liquid crystal phase induced by a chiral solvent. Full article
Show Figures

Figure 1

12 pages, 634 KiB  
Article
Selection Criterion of Stable Dendritic Growth for a Ternary (Multicomponent) Melt with a Forced Convective Flow
by Dmitri V. Alexandrov, Sergei I. Osipov, Peter K. Galenko and Liubov V. Toropova
Crystals 2022, 12(9), 1288; https://doi.org/10.3390/cryst12091288 - 12 Sep 2022
Viewed by 1434
Abstract
A stable growth mode of a single dendritic crystal solidifying in an undercooled ternary (multicomponent) melt is studied with allowance for a forced convective flow. The steady-state temperature, solute concentrations and fluid velocity components are found for two- and three-dimensional problems. The stability [...] Read more.
A stable growth mode of a single dendritic crystal solidifying in an undercooled ternary (multicomponent) melt is studied with allowance for a forced convective flow. The steady-state temperature, solute concentrations and fluid velocity components are found for two- and three-dimensional problems. The stability criterion and the total undercooling balance are derived accounting for surface tension anisotropy at the solid-melt interface. The theory under consideration is compared with experimental data and phase-field modeling for Ni98Zr1Al1 alloy. Full article
(This article belongs to the Special Issue Phase Transition in External Fields)
Show Figures

Figure 1

15 pages, 8307 KiB  
Article
Chiral π-Conjugated Liquid Crystals: Impacts of Ethynyl Linker and Bilateral Symmetry on the Molecular Packing and Functions
by Atsushi Seki, Kazuki Shimizu and Ken’ichi Aoki
Crystals 2022, 12(9), 1278; https://doi.org/10.3390/cryst12091278 - 9 Sep 2022
Cited by 1 | Viewed by 2174
Abstract
Recently, various chiral aromatic compounds, including chiral π-conjugated liquid crystals, have been developed for their unique photofunctions. One of the typical photofunctions is the bulk photovoltaic effect of ferroelectric π-conjugated liquid crystals, which integrates a polar environment based on molecular chirality with an [...] Read more.
Recently, various chiral aromatic compounds, including chiral π-conjugated liquid crystals, have been developed for their unique photofunctions. One of the typical photofunctions is the bulk photovoltaic effect of ferroelectric π-conjugated liquid crystals, which integrates a polar environment based on molecular chirality with an extended π-conjugation system. Tuning the spectral properties and molecular packing is essential for improving the optical functions of the chiral π-conjugated liquid crystals. Herein, we examined the effects of an ethynyl linker and bilateral symmetry on the liquid-crystalline (LC) properties and π-conjugated system through detailed characterization via polarizing optical microscopy, differential scanning calorimetry, and X-ray diffraction analysis. The spreading of the π-conjugated system was evaluated using UV–vis absorption and photoluminescence spectroscopy. Bilateral symmetry affects the LC and photoluminescent properties. Hetero-substitution with a sparse ethynyl linker likely allows the formation of an interdigitated smectic LC structure. Because the molecular packing and photophysical properties can affect the photo- and electrical functions, we believe this study can promote the molecular design of novel functional π-conjugated materials, such as chiral ferroelectric π-conjugated liquid crystals, exhibiting the bulk photovoltaic effect. Full article
(This article belongs to the Special Issue State-of-the-Art Liquid Crystals Research in Japan)
Show Figures

Figure 1

13 pages, 2154 KiB  
Article
Synthesis and Magnetic Properties of Carbon Doped and Reduced SrTiO3 Nanoparticles
by Marina V. Makarova, Andrey Prokhorov, Alexander Stupakov, Jaromir Kopeček, Jan Drahokoupil, Vladimir Trepakov and Alexander Dejneka
Crystals 2022, 12(9), 1275; https://doi.org/10.3390/cryst12091275 - 8 Sep 2022
Cited by 4 | Viewed by 1928
Abstract
We report on the studies of the synthesis, structural, and magnetic properties of undoped SrTiO3 (STO), carbon-doped STO:C, and reduced STO STO:R nanoparticles. Fine (~20–30 nm) and coarse (~100 nm) nanoparticles with a single phase of cubic perovskite-type structure were sintered by [...] Read more.
We report on the studies of the synthesis, structural, and magnetic properties of undoped SrTiO3 (STO), carbon-doped STO:C, and reduced STO STO:R nanoparticles. Fine (~20–30 nm) and coarse (~100 nm) nanoparticles with a single phase of cubic perovskite-type structure were sintered by thermal decomposition of SrTiO(C2O4)2. Magnetization loops of fine STO:C and STO:R nanoparticles at low temperatures and an almost linear decrease in magnetization with temperature indicate the realization of a soft, ferromagnetic state in them, with a pronounced disorder effect characteristic of doped dilute magnetic semiconductors. Oxidation and particle size increase suppress the magnetic manifestations, demonstrating the importance of surface-related defects and oxygen deficiency in the emergence of magnetism. It was found that oxygen vacancies and doping with carbon make similar contributions to the magnetization, while complementary electron paramagnetic resonance, together with magnetization measurement studies, show that the most probable state of oxygen vacancies, which determine the appearance of magnetic properties, are charged F+ oxygen vacancies and C-impurity centers, which tend to segregate on the surface of nanoparticles. Full article
Show Figures

Figure 1

13 pages, 2400 KiB  
Article
Neural Network Solver for Small Quantum Clusters
by Nicholas Walker, Samuel Kellar, Yi Zhang, Ka-Ming Tam and Juana Moreno
Crystals 2022, 12(9), 1269; https://doi.org/10.3390/cryst12091269 - 6 Sep 2022
Cited by 2 | Viewed by 2031
Abstract
Machine learning approaches have recently been applied to the study of various problems in physics. Most of these studies are focused on interpreting the data generated by conventional numerical methods or the data on an existing experimental database. An interesting question is whether [...] Read more.
Machine learning approaches have recently been applied to the study of various problems in physics. Most of these studies are focused on interpreting the data generated by conventional numerical methods or the data on an existing experimental database. An interesting question is whether it is possible to use a machine learning approach, in particular a neural network, for solving the many-body problem. In this paper, we present a neural network solver for the single impurity Anderson model, the paradigm of an interacting quantum problem in small clusters. We demonstrate that the neural-network-based solver provides quantitative accurate results for the spectral function as compared to the exact diagonalization method. This opens the possibility of utilizing the neural network approach as an impurity solver for other many-body numerical approaches, such as the dynamical mean field theory. Full article
(This article belongs to the Special Issue New Spin on Metal-Insulator Transitions)
Show Figures

Figure 1

10 pages, 2456 KiB  
Article
Ambient Pressure Synthesis of Re-Substituted MnGe and Its Magnetic Properties
by Vladislav O. Zhupanov, Roman A. Khalaniya, Alexey V. Bogach, Valeriy Yu. Verchenko, Maxim S. Likhanov and Andrei V. Shevelkov
Crystals 2022, 12(9), 1256; https://doi.org/10.3390/cryst12091256 - 5 Sep 2022
Cited by 3 | Viewed by 1841
Abstract
Due to their non-centrosymmetric structure, B20-type compounds have intriguing properties of chiral magnets and are the objects of study of topological spin textures. Among them is a high-pressure phase MnGe, which demonstrates properties of magnetic skyrmions. We report on the synthesis of an [...] Read more.
Due to their non-centrosymmetric structure, B20-type compounds have intriguing properties of chiral magnets and are the objects of study of topological spin textures. Among them is a high-pressure phase MnGe, which demonstrates properties of magnetic skyrmions. We report on the synthesis of an Mn1−xRexGe solid solution with the B20 structure, which can be prepared without the application of high pressure. Mn1−xRexGe (x = 0.169(6)) shows unconventional magnetic behavior, where the Neel temperature is only slightly reduced compared to a chiral-lattice helimagnet MnGe. Full article
(This article belongs to the Special Issue Feature Papers in Crystalline Metals and Alloys in 2022–2023)
Show Figures

Figure 1

22 pages, 1322 KiB  
Article
Numerical Analysis of Gas Flow Instabilities in Simplified Vertical HVPE GaN Reactors
by Markus Zenk, Gleb Lukin, Dirk Bastin, Roman Doradziński, Franziska C. Beyer, Elke Meissner and Jochen Friedrich
Crystals 2022, 12(9), 1248; https://doi.org/10.3390/cryst12091248 - 2 Sep 2022
Viewed by 1845
Abstract
This paper investigates the gas flow and the mass transport in simplified axial-symmetric vertical HVPE reactors for the growth of GaN bulk crystals through numerical simulations. We evaluate the relative significance of different flow and transport phenomena in dependence on the direction of [...] Read more.
This paper investigates the gas flow and the mass transport in simplified axial-symmetric vertical HVPE reactors for the growth of GaN bulk crystals through numerical simulations. We evaluate the relative significance of different flow and transport phenomena in dependence on the direction of gravity. The performed simulations show that buoyancy effects due to density differences between neighboring gas lines are the main factor causing the deformation of laminar flow patterns and the formation of recirculation cells within the growth zone. Baroclinic instabilities have been identified as the source for these phenomena. In contrast, typical vertical temperature gradients show only a minor impact on the stability of the gas flow within the growth zone in the vicinity of the growing crystal. Based on these results, major differences of the species transport in vertical HVPE reactors, where the flow is parallel or anti-parallel to the direction of gravity, referred to as down-flow and up-flow, respectively, are summarized. The performed analysis of the interplay and relative significance of different flow effects in the HVPE environment allows a general recommendation for reactor design and scaling with respect to stable gas flow conditions within the growth zone. Full article
(This article belongs to the Special Issue GaN-Based Materials and Devices)
Show Figures

Figure 1

12 pages, 4073 KiB  
Article
Magnussonite, Mn2+18 (As3+O3)6Mn1+x(H2O, Clx, ☐): Re-Examination of the Structure and the [Mn1+(As3+O3)6] Cluster
by Frank C. Hawthorne, John M. Hughes and Chi Ma
Crystals 2022, 12(9), 1221; https://doi.org/10.3390/cryst12091221 - 29 Aug 2022
Viewed by 1430
Abstract
The crystal structure of magnussonite, ideally Mn2+18[As3+6(Mn1+x)O18]2[(H2O, Clx, ☐) (H2O, ☐)]2, from Långban, Sweden, was refined to an R1-index of [...] Read more.
The crystal structure of magnussonite, ideally Mn2+18[As3+6(Mn1+x)O18]2[(H2O, Clx, ☐) (H2O, ☐)]2, from Långban, Sweden, was refined to an R1-index of 1.19% and the structure proposed by Moore and Araki (1979) is confirmed. Magnussonite has a densely packed structure of (Mnφn) polyhedra, φ = (O2−, H2O, Cl), and (As3+O3) triangular pyramids that is best envisaged as layers of polyhedra in the same way as many of the other manganese-arsenite-arsenate structures from Långban. There are two distinct layers in magnussonite; the two layers may be combined into a slab that stacks along the a-direction with rotations between adjacent slabs. A surprising feature of the dense-packed magnussonite atomic arrangement is an array of structural channels along [111] that contain much of the disorder that occurs in the magnussonite structure. The channels contain the partly occupied MX site on the central axis of the channel, and the CLW2 site (with extremely low occupancy), also on the central axis of the channel. The CLW2 site, previously unrecognized in the magnussonite structure, contains H2O, whereas the minor Cl in the structure resides in the CLW1 channel site, balancing the charge of the MX-site occupant. The MX site on the central axis of the channels displays a coordination known only in Långban minerals. In the local arrangement around the unoccupied MX site, the neighboring (As3+O3) groups project their associated stereoactive lone-pairs of electrons into the channel. Where the MX site is occupied by Mn, there are six lone-pairs of electrons pointing toward Mn; the 18-electron rule predicts/rationalizes formulae for this stable transition-metal cluster. The (As3+O3) groups and MX occupant form a [Mn+(As3+O3)6] arrangement in accord with the 18-electron rule where Mn+ contributes 6 3d electrons and the six lone-pairs of the [(As3+O3)6] arrangement contribute 12 electrons for a total of 18 electrons that form nine molecular orbitals that are metal-ligand bonds or non-bonding. Magnussonite and dixenite, another basic manganese-iron arsenate-arsenite-silicate mineral of the Långban-type deposits in Bergslagen, Sweden, are the only two minerals known with such local [M+(As3+O3)n] transition-metal clusters. The presence of these exotic clusters in structures containing densely packed Mn2+ octahedra is not understood at present. Full article
Show Figures

Figure 1

10 pages, 1790 KiB  
Article
Shape-Controlled Crystal Growth of Y3Al5O12:Ce Single Crystals with Application of Micro-Pulling-Down Method and Mo Crucibles, and Their Scintillation Properties
by Masao Yoshino, Atsushi Kotaki, Yuui Yokota, Takahiko Horiai and Akira Yoshikawa
Crystals 2022, 12(9), 1215; https://doi.org/10.3390/cryst12091215 - 28 Aug 2022
Viewed by 1590
Abstract
The technology to grow single crystals of the required shape directly from a melt has been researched extensively and developed in various industries and research fields. In this study, a micro-pulling-down method and a Mo crucible were applied to the shape-controlled crystal growth [...] Read more.
The technology to grow single crystals of the required shape directly from a melt has been researched extensively and developed in various industries and research fields. In this study, a micro-pulling-down method and a Mo crucible were applied to the shape-controlled crystal growth of Y3Al5O12:Ce (YAG:Ce). Three types of Mo crucibles with different die shapes were developed. Stable crystal growth of more than 50 mm in length was achieved with the same shape as the die, and scintillation light output of ~20,000 ph/MeV, which is comparable with those of the YAG:Ce crystal grown by Cz method, were obtained. The transmittance of grown crystals above 500 nm was above 70%. The standard deviation (σ) of the scintillation light output at each position of the 50-mm-long sample was found to be within ±16%. Full article
(This article belongs to the Special Issue Novel Scintillator Crystals)
Show Figures

Figure 1

10 pages, 2442 KiB  
Article
Enhanced THz Transmission by Bull’s Eye Structure Integrated with a Concentric Gold Hemisphere
by Mingqi Sun, Yueyang Liu, Yanpeng Shi, Yifei Zhang, Jinmei Song, Meiping Li, Shengnan Shi, Shan Zhang, Xiaodong Wang and Fuhua Yang
Crystals 2022, 12(9), 1210; https://doi.org/10.3390/cryst12091210 - 27 Aug 2022
Cited by 2 | Viewed by 2126
Abstract
In this work, a hemispheric gold particle is introduced to the conventional bull’s eye structure that enhances extraordinary optical transmission in the terahertz region. Transmission enhancement is a result of the coupling of surface plasmon polaritons generated by periodic grooves and localized surface [...] Read more.
In this work, a hemispheric gold particle is introduced to the conventional bull’s eye structure that enhances extraordinary optical transmission in the terahertz region. Transmission enhancement is a result of the coupling of surface plasmon polaritons generated by periodic grooves and localized surface plasmon resonances generated by the hemisphere particle. The maximum normalized-to-area transmission peak reaches 556 for the hemisphere-in-hole bull’s eye structure, which is significantly higher than conventional bull’s eye structure. Such a transmission property is insensitive to polarization direction. The physical mechanisms are thoroughly analyzed by geometric parameter optimization and electromagnetic simulations. The modified structure can reduce the number of grooves in need, thereby reducing the device area. This novel design can be instructive for future improvement of bull’s eye applications. Full article
(This article belongs to the Special Issue Terahertz Metamaterials and Active Modulation)
Show Figures

Figure 1

12 pages, 3195 KiB  
Article
Saturation Spectroscopic Studies on Yb3+ and Er3+ Ions in Li6Y(BO3)3 Single Crystals
by Gábor Mandula, Zsolt Kis, Krisztián Lengyel, László Kovács and Éva Tichy-Rács
Crystals 2022, 12(8), 1151; https://doi.org/10.3390/cryst12081151 - 16 Aug 2022
Viewed by 1431
Abstract
The results of a series of pump–probe spectral hole-burning experiments are presented on Yb3+- or Er3+-doped Li6Y(BO3)3 (LYB) single crystals in the temperature range of 2–14 K and 9–28 K, respectively. The spectral hole [...] Read more.
The results of a series of pump–probe spectral hole-burning experiments are presented on Yb3+- or Er3+-doped Li6Y(BO3)3 (LYB) single crystals in the temperature range of 2–14 K and 9–28 K, respectively. The spectral hole has a complex structure for Yb3+ with superposed narrow and broad bands, while a single absorption hole has been observed for Er3+. Population relaxation times (T1) at about 850 ± 60 μs and 1010 ± 50 μs and dipole relaxation times (T2) with values of 1100 ± 120 ns and 14.2 ± 0.3 ns have been obtained for the two components measured for the Yb3+:2F7/22F5/2 transition. T1 = 402 ± 8 μs and T2 = 11.9 ± 0.2 ns values have been found for the Er3+:4I15/24I11/2 excitation. The spectral diffusion rate at about 1 and 5 MHz/ms has been determined for the narrow and broad spectral line in Yb3+-doped crystal, respectively. The temperature dependence of the spectral hole halfwidth has also been investigated. Full article
(This article belongs to the Special Issue Optical and Spectroscopic Properties of Rare-Earth-Doped Crystals)
Show Figures

Figure 1

20 pages, 3290 KiB  
Article
First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals
by Sahib Hasan, Paul Rulis and Wai-Yim Ching
Crystals 2022, 12(8), 1139; https://doi.org/10.3390/cryst12081139 - 12 Aug 2022
Cited by 3 | Viewed by 2088
Abstract
Pyrophosphate crystals have a wide array of applications in industrial and biomedical fields. However, fundamental understanding of their electronic structure, optical, and mechanical properties is still scattered and incomplete. In the present research, we report a comprehensive theoretical investigation of 21 pyrophosphates A [...] Read more.
Pyrophosphate crystals have a wide array of applications in industrial and biomedical fields. However, fundamental understanding of their electronic structure, optical, and mechanical properties is still scattered and incomplete. In the present research, we report a comprehensive theoretical investigation of 21 pyrophosphates A2M (H2P2O7)2•2H2O with either triclinic or orthorhombic crystal structure. The molecule H2P2O7 is the dominant molecular unit, whereas A = (K, Rb, NH4, Tl), M = (Zn, Cu, Mg, Ni, Co, Mn), and H2O stand for the cation elements, transition metals, and the water molecules, respectively. The electronic structure, interatomic bonding, partial charge distribution, optical properties, and mechanical properties are investigated by first-principles calculations based on density functional theory (DFT). Most of these 21 crystals are theoretically investigated for the first time. The calculated results show a complex interplay between A, M, H2P2O7, and H2O, resulting in either metallic, half-metallic, or semi-conducting characteristics. The novel concept of total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals to correlate with the calculated properties, especially the mechanical properties. This work provides a large database for pyrophosphate crystals and a road map for potential applications of a wider variety of phosphates. Full article
(This article belongs to the Topic First-Principles Simulation—Nano-Theory)
Show Figures

Figure 1

15 pages, 959 KiB  
Article
Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes
by Martin Pimon, Andreas Grüneis, Peter Mohn and Thorsten Schumm
Crystals 2022, 12(8), 1128; https://doi.org/10.3390/cryst12081128 - 11 Aug 2022
Cited by 1 | Viewed by 1789
Abstract
Precision laser spectroscopy of the 229-thorium nuclear isomer transition in a solid-state environment would represent a significant milestone in the field of metrology, opening the door to the realization of a nuclear clock. Working toward this goal, experimental methods require knowledge of various [...] Read more.
Precision laser spectroscopy of the 229-thorium nuclear isomer transition in a solid-state environment would represent a significant milestone in the field of metrology, opening the door to the realization of a nuclear clock. Working toward this goal, experimental methods require knowledge of various properties of a large band-gap material, such as calcium fluoride doped with specific isotopes of the heavy elements thorium, actinium, cerium, neptunium, and uranium. By accurately determining the atomic structure of potential charge compensation schemes by using a generalized gradient approximation within the ab-initio framework of density functional theory, calculations of electric field gradients on the dopants become accessible, which cause a quadrupole splitting of the nuclear-level structure that can be probed experimentally. Band gaps and absorption coefficients in the range of the 229-thorium nuclear transition are estimated by using the G0W0 method and by solving the Bethe–Salpeter equation. Full article
(This article belongs to the Special Issue Defects in Crystals)
Show Figures

Figure 1

8 pages, 17495 KiB  
Article
Confirming the Unusual Temperature Dependence of the Electric-Field Gradient in Zn
by Heinz Haas, Dmitry Zyabkin, Juliana Schell, Thien T. Dang, Ian C. J. Yap, Ilaria Michelon, Daniel Gaertner, Adeleh Mokhles Gerami, Cornelia Noll and Reinhard Beck
Crystals 2022, 12(8), 1064; https://doi.org/10.3390/cryst12081064 - 29 Jul 2022
Viewed by 1537
Abstract
The electric-field gradient (EFG) at nuclei in solids is a sensitive probe of the charge distribution. Experimental data, which previously only existed in insulators, have been available for metals with the development of nuclear measuring techniques since about 1970. An early, systematic investigation [...] Read more.
The electric-field gradient (EFG) at nuclei in solids is a sensitive probe of the charge distribution. Experimental data, which previously only existed in insulators, have been available for metals with the development of nuclear measuring techniques since about 1970. An early, systematic investigation of the temperature dependence of the EFG in metals, originally based on results for Cd, but then also extended to various other systems, has suggested a proportionality to T3/2. However, later measurements in the structurally and electronically similar material Zn, which demonstrated much more complex behavior, were largely ignored at the time. The present experimental effort has confirmed the reliability of this unexpected behavior, which was previously unexplained. Full article
(This article belongs to the Section Crystal Engineering)
Show Figures

Figure 1

9 pages, 1008 KiB  
Article
Optimization of Blue Photorefractive Properties and Exponential Gain of Photorefraction in Sc-Doped Ru:Fe:LiNbO3 Crystals
by Lei Xu and Guanying Chen
Crystals 2022, 12(8), 1059; https://doi.org/10.3390/cryst12081059 - 29 Jul 2022
Cited by 2 | Viewed by 1439
Abstract
Sc:Ru:Fe:LiNbO3 crystals were grown from congruent melt by using the Czochralski method. A series of LiNbO3 crystals (Li/Nb = 48.6/51.4) with 0.1 wt% RuO2, 0.06 wt% Fe2O3 and various concentrations of Sc203 were [...] Read more.
Sc:Ru:Fe:LiNbO3 crystals were grown from congruent melt by using the Czochralski method. A series of LiNbO3 crystals (Li/Nb = 48.6/51.4) with 0.1 wt% RuO2, 0.06 wt% Fe2O3 and various concentrations of Sc203 were prepared. RF1 and RF4 refers to the samples containing 0 mol% Sc203 and 3 mol% Sc203, respectively. The photorefractive properties of RF4 were measured by Kr+ laser (λ = 476 nm blue light): ηs = 75.7%, τw = 11 s, M/# = 19.52, S = 2.85 cmJ−1, Γ = 31.8 cm−1 and ∆nmax = 6.66 × 10−5. The photorefractive properties of five systems (ηs, M/#, S, Γ and ∆nmax) under 476 nm wavelength from RF1 to RF4 continually increased the response time, while τw was continually shortened. Comparing the photorefractive properties of Sc (1 mol%):Ru (0.1 wt%):Fe (0.06 wt%): LiNbO3 measured by Kr+ laser (λ = 476 nm blue light) with Sc (1 mol%):Fe (0.06 wt%):LiNbO3 measured by He-Ne laser (633 nm red light), ηs increased by a factor of 1.9, Vw (response rate) increased by a factor of 13.9, M/# increased by a factor of 1.8 and S increased by a factor of 32. The ∆nmax improved by a factor of 1.4. A strong blue photorefraction was created by the two-center effect and the remarkable characteristic of being in phase between the two gratings recorded in shallow and deep trap centers. The photorefractive properties (ηS, τw, M/#, S, ∆nmax) were increased with an increase in Sc3+ ion concentration. Damage-resistant dopants such as Sc3+ ions were no longer resistant to damage, but they enhanced the photorefractive properties at the 476 nm wavelength. The experimental results clearly show that Sc-doped two-center Ru:Fe:LiNbO3 crystal is a promising candidate blue photorefraction material for volume holographic storage. Sc-doped LiNbO3 crystal can significantly enhance the blue photorefractive properties according to the experimental parameters. Therefore, the Sc:Ru:Fe:LiNbO3 crystal has better photorefractive properties than the Ru:Fe:LiNbO3 crystal. Full article
(This article belongs to the Special Issue Emerging Rare-Earth Doped Materials)
Show Figures

Figure 1

13 pages, 2934 KiB  
Article
TimeMaxyne: A Shot-Noise Limited, Time-Resolved Pump-and-Probe Acquisition System Capable of 50 GHz Frequencies for Synchrotron-Based X-ray Microscopy
by Markus Weigand, Sebastian Wintz, Joachim Gräfe, Matthias Noske, Hermann Stoll, Bartel Van Waeyenberge and Gisela Schütz
Crystals 2022, 12(8), 1029; https://doi.org/10.3390/cryst12081029 - 25 Jul 2022
Cited by 9 | Viewed by 2384
Abstract
With the advent of modern synchrotron sources, X-ray microscopy was developed as a vigorous tool for imaging material structures with element-specific, structural, chemical and magnetic sensitivity at resolutions down to 25 nm and below. Moreover, the X-ray time structure emitted from the synchrotron [...] Read more.
With the advent of modern synchrotron sources, X-ray microscopy was developed as a vigorous tool for imaging material structures with element-specific, structural, chemical and magnetic sensitivity at resolutions down to 25 nm and below. Moreover, the X-ray time structure emitted from the synchrotron source (short bunches of less than 100 ps width) provides a unique possibility to combine high spatial resolution with high temporal resolution for periodic processes by means of pump-and-probe measurements. To that end, TimeMaxyne was developed as a time-resolved acquisition setup for the scanning X-ray microscope MAXYMUS at the BESSY II synchrotron in order to perform high precision, high throughput pump-and-probe imaging. The setup combines a highly sensitive single photon detector, a real time photon sorting system and a dedicated synchronization scheme for aligning various types of sample excitations of up to 50 GHz bandwidth to the photon probe. Hence, TimeMaxyne has been demonstrated to be capable of shot-noise limited, time-resolved imaging, at time resolutions of 50 ps and below, only limited by the X-ray pulse widths of the synchrotron. Full article
(This article belongs to the Special Issue Advanced Imaging Methods)
Show Figures

Figure 1

19 pages, 56941 KiB  
Article
Effect of Abnormal Grains on the Mechanical Properties of FGH96 Solid-State Diffusion Bonding Joint
by Jingqing Zhang, Yong Shang, Qiaomu Liu, Junwu Wang, Yanling Pei, Shusuo Li and Shengkai Gong
Crystals 2022, 12(8), 1017; https://doi.org/10.3390/cryst12081017 - 22 Jul 2022
Cited by 1 | Viewed by 2108
Abstract
The hollow twin-web disk is designed to improve the thrust-to-weight ratio of the aero engine, where the welding joint microstructures determine the disk’s mechanical properties. This study aimed to elucidate the effect of abnormal grains formed in the welding region on the mechanical [...] Read more.
The hollow twin-web disk is designed to improve the thrust-to-weight ratio of the aero engine, where the welding joint microstructures determine the disk’s mechanical properties. This study aimed to elucidate the effect of abnormal grains formed in the welding region on the mechanical properties of FGH96 solid-state diffusion bonding joints. Digital image correlation using images captured by scanning electron microscopy (SEM-DIC) and electron backscattering diffraction (EBSD) technologies were applied. The results show that abnormally large grains (2.5 times that of the matrix), with preferred orientation in the bonding region, were detrimental to the joint mechanical properties. The yield and tensile strengths were 995.85 MPa and 1456.67 MPa, respectively, and the corresponding relative (ratio to the matrix) ones were 92.54% and 88.81%. After modifying the bonding process, the grain size in the bonding region was tailored to close to that of the matrix, and considerable twin boundaries (TBs) formed, leading to the relative tensile and yield strength reaching 98.86% and 99.37%. Furthermore, the failure mode changed to intragranular type from intergranular type. It demonstrates that tailoring the newborn grain size, introducing TBs inside, and eliminating preferred orientation during the welding process can be an efficient way to improve the joint mechanical properties. Full article
(This article belongs to the Special Issue Experiments and Simulations of Superalloys)
Show Figures

Figure 1

11 pages, 4252 KiB  
Article
DFT–Assisted Structure Determination from Powder X-ray Diffraction Data of a New Zonisamide/ϵ-Caprolactam Cocrystal
by Rafael Barbas, Anna Portell, Rafel Prohens and Antonio Frontera
Crystals 2022, 12(8), 1020; https://doi.org/10.3390/cryst12081020 - 22 Jul 2022
Cited by 1 | Viewed by 3447
Abstract
The crystal structure of a new zonisamide cocrystal, an anticonvulsant drug used to treat the symptoms of epilepsy and Parkinson’s disease, with ϵ-caprolactam is reported herein. The structure has been solved by direct space methodologies from powder X-ray diffraction data. The refinement of [...] Read more.
The crystal structure of a new zonisamide cocrystal, an anticonvulsant drug used to treat the symptoms of epilepsy and Parkinson’s disease, with ϵ-caprolactam is reported herein. The structure has been solved by direct space methodologies from powder X-ray diffraction data. The refinement of the structure was conducted by the Rietveld method assisted by the dispersion-corrected density-functional theory (D-DFT) calculations and periodic boundary conditions. Further analysis of the structure reveals several H-bonded synthons and self–assembled dimers that have been further analyzed by DFT calculations and other computational tools such as molecular electrostatic potential (MEP) surfaces and the quantum theory of “atom-in-molecules” (QTAIM). Full article
(This article belongs to the Special Issue Halogen Bonding in Ionic Crystals)
Show Figures

Figure 1

10 pages, 3217 KiB  
Article
TSFZ Growth of Eu-Substituted Large-Size LSCO Crystals
by Olesia Voloshyna, Vitaliy V. Romaka, Koushik Karmakar, Silvia Seiro, Andrey Maljuk and Bernd Büchner
Crystals 2022, 12(7), 998; https://doi.org/10.3390/cryst12070998 - 18 Jul 2022
Cited by 1 | Viewed by 1898
Abstract
The travelling solvent floating zone (TSFZ) growth of Eu-substituted LSCO (La1.81−xEuxSr0.19CuO4, with nominal x = 0 ÷ 0.4) single crystals was systematically explored for the first time. The substitution of La with Eu considerably decreased [...] Read more.
The travelling solvent floating zone (TSFZ) growth of Eu-substituted LSCO (La1.81−xEuxSr0.19CuO4, with nominal x = 0 ÷ 0.4) single crystals was systematically explored for the first time. The substitution of La with Eu considerably decreased the decomposition temperature. Optimal growth parameters were found to be: oxygen pressure 9.0–9.5 bars; Eu-free CuO-poor solvent (66 mol% CuO) with a molar ratio of La2O3:SrCO3:CuO = 4:4.5:16.5 and growth rate 0.6 mm/hour. The obtained single crystals were characterized with optical polarized microscopy, X-ray diffraction and energy-dispersive X-ray spectroscopy analysis. The solubility of Eu in LSCO appeared to be limited to x~0.36–0.38 under the used conditions. The substitution of La3+ with smaller Eu3+ ions led to a structural transition from tetragonal with space group I4/mmm for La1.81Sr0.19CuO4 (x = 0) to orthorhombic with space group Fmmm for La1.81−xSr0.19EuxCuO4 (x = 0.2, 0.3, 0.4), and to a substantial shrinking of the c-axis from 13.2446 Å (x = 0.0) to 13.1257 Å (x = 0.4). Such structural changes were accompanied by a dramatic decrease in the superconducting critical temperature, Tc, from 29.5 K for x = 0 to 13.8 K for 0.2. For x ≥ 0.3, no superconductivity was detected down to 4 K. Full article
(This article belongs to the Special Issue Solution-Based Processes in Semiconductors and Electronic Devices)
Show Figures

Figure 1

16 pages, 3517 KiB  
Article
Nanomechanical Characterization of Enzyme Induced Carbonate Precipitates
by Vinay Krishnan, Hamed Khodadadi Tirkolaei, Maryam Kazembeyki, Leon A. van Paassen, Christian G. Hoover, Jong Seto and Edward Kavazanjian, Jr.
Crystals 2022, 12(7), 995; https://doi.org/10.3390/cryst12070995 - 17 Jul 2022
Cited by 2 | Viewed by 2849
Abstract
The mechanical properties of calcium carbonate minerals formed by enzyme-induced carbonate precipitation (EICP) were studied using nanoindentation. Two types of precipitates were considered: (i) a “baseline” precipitate, synthesized via urea hydrolysis in an aqueous solution of urease enzyme, urea, and calcium chloride; and [...] Read more.
The mechanical properties of calcium carbonate minerals formed by enzyme-induced carbonate precipitation (EICP) were studied using nanoindentation. Two types of precipitates were considered: (i) a “baseline” precipitate, synthesized via urea hydrolysis in an aqueous solution of urease enzyme, urea, and calcium chloride; and (ii) a “modified” precipitate, synthesized from a similar solution, but with the inclusion of nonfat dry milk. While both precipitates predominantly comprised calcite, X-ray diffraction and Raman spectroscopy indicated broader peaks in the modified precipitate, implying differences in the crystal structure of the two precipitates. Both precipitates were polycrystalline and had a higher average indentation hardness (H) and a lower indentation modulus (M) compared with the values for single calcite crystals reported in the literature. The ductility of the precipitates was quantified by the ratio M/H. The modified precipitate had a higher average M/H, implying greater ductility. The increased ductility of the modified precipitate results in higher resistance to crack propagation. In sands biocemented using the modified EICP solution, the increased ductility of the precipitate, in addition to preferential precipitation at interparticle contacts, may contribute to relatively high unconfined compressive strengths at low carbonate contents. Full article
Show Figures

Graphical abstract

9 pages, 2683 KiB  
Article
Fully Relaxed, Crack-Free AlGaN with upto 50% Al Composition Grown on Porous GaN Pseudo-Substrate
by Nirupam Hatui, Henry Collins, Emmanuel Kayede, Shubhra S. Pasayat, Weiyi Li, Stacia Keller and Umesh K. Mishra
Crystals 2022, 12(7), 989; https://doi.org/10.3390/cryst12070989 - 16 Jul 2022
Cited by 2 | Viewed by 2231
Abstract
Fully relaxed, crack free, smooth AlxGa1−xN layers with up to 50% Al composition were demonstrated on pseudo-substrates composed of dense arrays of 10 × 10 µm2 compliant porous GaN-on-porous-GaN tiles. The AlGaN layers were grown in steps for [...] Read more.
Fully relaxed, crack free, smooth AlxGa1−xN layers with up to 50% Al composition were demonstrated on pseudo-substrates composed of dense arrays of 10 × 10 µm2 compliant porous GaN-on-porous-GaN tiles. The AlGaN layers were grown in steps for a total of 1.3 µm. The growth conditions necessary to demonstrate high quality films at higher Al compositions also suppressed any sidewall growth. Full article
Show Figures

Figure 1

20 pages, 5682 KiB  
Review
Angular Quasi-Phase-Matching in Periodically Poled Uniaxial and Biaxial Crystals
by Yannick Petit, Alexandra Peña, Simon Joly, Dazhi Lu, Patricia Segonds and Benoît Boulanger
Crystals 2022, 12(7), 979; https://doi.org/10.3390/cryst12070979 - 13 Jul 2022
Cited by 1 | Viewed by 1830
Abstract
This article deals with a general description of Angular Quasi-Phase-Matching (AQPM) in uniaxial and biaxial crystals for second-order nonlinear optical interactions. Such an exhaustive and generalized angular-dependent approach of AQPM reveals new directions of propagation with efficient parametric frequency conversion. These AQPM solutions [...] Read more.
This article deals with a general description of Angular Quasi-Phase-Matching (AQPM) in uniaxial and biaxial crystals for second-order nonlinear optical interactions. Such an exhaustive and generalized angular-dependent approach of AQPM reveals new directions of propagation with efficient parametric frequency conversion. These AQPM solutions are studied by depicting the corresponding topologies and associated symmetries. The theoretical overview is fully validated and illustrated by measurements. We clearly demonstrate the benefits of such a generalized approach, both in the case of two emblematic periodically poled (PP) crystals: 5%MgO-doped PPLiNbO3 (5%MgO:PPLN) and Rb-doped PPKTiOPO4 (PPRKTP). These developments should stimulate new potential applications in nonlinear frequency conversion. Full article
(This article belongs to the Special Issue Advances in Optoelectric Functional Crystalline Materials)
Show Figures

Figure 1

15 pages, 1145 KiB  
Review
A Stable Mode of Dendritic Growth in Cases of Conductive and Convective Heat and Mass Transfer
by Liubov V. Toropova, Peter K. Galenko and Dmitri V. Alexandrov
Crystals 2022, 12(7), 965; https://doi.org/10.3390/cryst12070965 - 11 Jul 2022
Cited by 6 | Viewed by 1551
Abstract
In this paper, we develop a theory of stable dendritic growth in undercooled melts in the presence of conductive and convective heat and mass transfer boundary conditions at the solid/liquid interface of a dendrite. To simplify the matter and construct the analytical theory, [...] Read more.
In this paper, we develop a theory of stable dendritic growth in undercooled melts in the presence of conductive and convective heat and mass transfer boundary conditions at the solid/liquid interface of a dendrite. To simplify the matter and construct the analytical theory, conductive and convective mechanisms are considered separately. Namely, the laws for total undercooling and selection criterion defining the stable growth mode (dendrite tip velocity and diameter) are derived for conductive and convective boundary conditions. To describe the case of simultaneous occurrence of these heat and mass transfer mechanisms, we sew together conductive and convective laws using power stitching functions. The generalised selection theory is compared with experimental data for Al24Ge76 and Ti45Al55 undercooled melts. Full article
(This article belongs to the Special Issue Phase Transition in External Fields)
Show Figures

Figure 1

15 pages, 1914 KiB  
Article
Magnetic Structure and Strain State in Fe/V Superlattices Studied by 57Fe+ Emission and Conversion Electron Mössbauer Spectroscopy
by Torben E. Mølholt, Sveinn Ólafsson, Haraldur P. Gunnlaugsson, Bingcui Qi, Karl Johnston, Roberto Mantovan, Hilary Masenda, Krish Bharuth-Ram, Hafliði P Gíslason, Guido Langouche and Deena Naidoo
Crystals 2022, 12(7), 961; https://doi.org/10.3390/cryst12070961 - 10 Jul 2022
Viewed by 1548
Abstract
The magnetic properties of the Fe/V superlattices were studied by conventional Conversion Electron Mössbauer Spectroscopy (CEMS) and online 57Fe+ emission Mössbauer Spectroscopy (eMS) at room temperature (RT) at ISOLDE/CERN. The unique depth-enhanced sensitivity and ultradiluted regime of the probe atoms adopted [...] Read more.
The magnetic properties of the Fe/V superlattices were studied by conventional Conversion Electron Mössbauer Spectroscopy (CEMS) and online 57Fe+ emission Mössbauer Spectroscopy (eMS) at room temperature (RT) at ISOLDE/CERN. The unique depth-enhanced sensitivity and ultradiluted regime of the probe atoms adopted in this eMS facility enabled the investigation of the magnetic structures and the strain state in the superlattice layers and at the interfaces. The magnetic spectra of the superlattices were found to depend on both the local lattice environment and the strain state of the Fe-lattices. The magnetic polarisation in the V-layers or at the interfaces was not detected at RT. Spectral broadening was evident in the single line component of the eMS due to Fe ions substituted at V-lattice sites in the V-layers of the superlattice, attributable to the lattice strain in the V-layers. Our study demonstrate that with the online eMS technique the effects of the strain state of the superlattice on the magnetic properties of the Fe-layer in the Fe/V multilayer structures can be detected. Full article
(This article belongs to the Special Issue Radioactive Isotopes Based Materials Characterization)
Show Figures

Figure 1

17 pages, 793 KiB  
Article
The Development of New Perovskite-Type Oxygen Transport Membranes Using Machine Learning
by Hartmut Schlenz, Stefan Baumann, Wilhelm Albert Meulenberg and Olivier Guillon
Crystals 2022, 12(7), 947; https://doi.org/10.3390/cryst12070947 - 5 Jul 2022
Cited by 6 | Viewed by 2016
Abstract
The aim of this work is to predict suitable chemical compositions for the development of new ceramic oxygen gas separation membranes, avoiding doping with toxic cobalt or expensive rare earths. For this purpose, we have chosen the system Sr1−xBax(Ti [...] Read more.
The aim of this work is to predict suitable chemical compositions for the development of new ceramic oxygen gas separation membranes, avoiding doping with toxic cobalt or expensive rare earths. For this purpose, we have chosen the system Sr1−xBax(Ti1−y−zVyFez)O3−δ (cubic perovskite-type phases). We have evaluated available experimental data, determined missing crystallographic information using bond-valence modeling and programmed a Python code to be able to generate training data sets for property predictions using machine learning. Indeed, suitable compositions of cubic perovskite-type phases can be predicted in this way, allowing for larger electronic conductivities of up to σe = 1.6 S/cm and oxygen conductivities of up to σi = 0.008 S/cm at T = 1173 K and an oxygen partial pressure pO2 = 10−15 bar, thus enabling practical applications. Full article
Show Figures

Figure 1

31 pages, 2631 KiB  
Article
Room-Temperature 181Ta(TiO2): An e-γ TDPAC Study
by Ian Chang Jie Yap, Juliana Schell, Thien Thanh Dang, Cornelia Noll, Reinhard Beck, Ulli Köster, Ronaldo Mansano and Hans Christian Hofsäss
Crystals 2022, 12(7), 946; https://doi.org/10.3390/cryst12070946 - 5 Jul 2022
Viewed by 2119
Abstract
In this work, we report on the hyperfine parameters of the foreign 181Ta probe in the rutile structure of the single crystal TiO2 using the e−γ and γ−γ time differential perturbed angular correlation (TDPAC) technique. We implanted 181Hf ions into [...] Read more.
In this work, we report on the hyperfine parameters of the foreign 181Ta probe in the rutile structure of the single crystal TiO2 using the e−γ and γ−γ time differential perturbed angular correlation (TDPAC) technique. We implanted 181Hf ions into a sample of single crystal rutile TiO2 in the Bonn Isotope Separator. The implanted sample was then thermally annealed at a temperature of 873 K for 315 min in a vacuum. The 181Hf radioisotopes decayed by β emission, followed by a cascade to the ground of γ rays or conversion electrons into a stable state 181Ta. The 181Ta probe substitutes the Ti lattice site with a unique nuclear quadrupole interaction, allowing for the precise measurement of the largest electric field gradient (Vzz) and asymmetry parameter (η). The hyperfine parameters obtained from the e−γ TDPAC spectroscopy agree with those of the γ−γ TDPAC spectroscopy at room temperature, apart from a calibration factor, both from our experiments and the literature. This suggests that the electronic recombination following the internal conversion of the L shell electron takes less time (ps) than the intermediate lifetime of the metastable 181Ta state (ns). Full article
(This article belongs to the Section Crystal Engineering)
Show Figures

Figure 1

11 pages, 3835 KiB  
Article
Low-Temperature Magnetothermodynamics Performance of Tb1-xErxNi2 Laves-Phases Compounds for Designing Composite Refrigerants
by Jacek Ćwik, Yurii Koshkid’ko, Konstantin Nenkov, Evgenia Tereshina-Chitrova, Bruno Weise and Karolina Kowalska
Crystals 2022, 12(7), 931; https://doi.org/10.3390/cryst12070931 - 30 Jun 2022
Cited by 4 | Viewed by 1650
Abstract
In this paper, the results of heat capacity measurements performed on the polycrystalline Tb1-xErxNi2 intermetallic compounds with x = 0.25, 0.5 and 0.75 are presented. The Debye temperatures and lattice contributions as well as the magnetic part of [...] Read more.
In this paper, the results of heat capacity measurements performed on the polycrystalline Tb1-xErxNi2 intermetallic compounds with x = 0.25, 0.5 and 0.75 are presented. The Debye temperatures and lattice contributions as well as the magnetic part of the heat capacity were determined and analyzed. The heat capacity measurements reveal that the substitution of Tb atoms for Er atoms leads to a linear reduction of the Curie temperatures in the investigated compounds. The ordering temperatures decrease from 28.3 K for Tb0.25Er0.75Ni2 to 12.9 K for Tb0.75Er0.25Ni2. Heat capacity measurements enabled us to calculate with good approximation the isothermal magnetic entropy ΔSmag and adiabatic temperature changes ΔTad for Tb1-xErxNi2, for the magnetic field value equal to 1 T and 2 T. The optimal molar ratios of individual Tb0.75Er0.25Ni2, Tb0.5Er0.5Ni2 and Tb0.25Er0.75Ni2 components in the final composite were theoretically determined. According to the obtained results, the investigated composites make promising candidates that can find their application as an active body in a magnetic refrigerator performing an Ericsson cycle at low temperatures. Moreover, for the Tb0.5Er0.5Ni2 compound, direct measurements of adiabatic temperature change in the vicinity of the Curie temperature in the magnetic field up to 14 T were performed. The obtained high-field results are compared to the data for the parent TbNi2 and ErNi2 compounds, and their magnetocaloric properties near the Curie temperature are analyzed in the framework of the Landau theory for the second-order phase transitions. Full article
(This article belongs to the Section Crystalline Metals and Alloys)
Show Figures

Figure 1

9 pages, 3940 KiB  
Article
Characterization of ZTA Composite Ceramic/Ti6Al4V Alloy Joints Brazed by AgCu Filler Alloy Reinforced with One-Dimensional Al18B4O33 Single Crystal
by Yifeng Wang, Zhouxin Jin, Guangjie Feng, Jian Cao, Hao Zhang and Dean Deng
Crystals 2022, 12(7), 933; https://doi.org/10.3390/cryst12070933 - 30 Jun 2022
Viewed by 1614
Abstract
Al18B4O33 whiskers were used as a reinforcer to study the effect of one-dimensional single crystal on the quality improvement of ZTA composite ceramic/Ti6Al4V alloy joints brazed by AgCu alloy. The microstructure of the joint with whisker additions was [...] Read more.
Al18B4O33 whiskers were used as a reinforcer to study the effect of one-dimensional single crystal on the quality improvement of ZTA composite ceramic/Ti6Al4V alloy joints brazed by AgCu alloy. The microstructure of the joint with whisker additions was characterized in detail. The effects of brazing temperature on the microstructure and shear strength of the brazed joints were investigated. The results showed that the whiskers reacted with the liquid alloy during the brazing process and continuous (Cu,Al)3Ti3O layers were formed in contact with the residual whiskers. The addition of 2 wt.% Al18B4O33 whiskers into AgCu filler alloy can delay the growth of the (Cu,Al)3Ti3O layer on the ZTA side, and can significantly restrain the growth of the Ti-Cu compound region over a brazing temperature range of 800~875 °C. Because of the one-dimensional reinforcement, the temperature window for obtaining ZTA/Ti6Al4V joints with shear strength values higher than 50 MPa was extended, and the maximum shear strength of the joints reached 56 MPa. Full article
(This article belongs to the Special Issue Emerging Topics on High Performance Alloys)
Show Figures

Figure 1

15 pages, 3152 KiB  
Article
Behavior of B- and Z-DNA Crystals under High Hydrostatic Pressure
by Thierry Prangé, Nathalie Colloc’h, Anne-Claire Dhaussy, Marc Lecouvey, Evelyne Migianu-Griffoni and Eric Girard
Crystals 2022, 12(6), 871; https://doi.org/10.3390/cryst12060871 - 20 Jun 2022
Cited by 2 | Viewed by 1885
Abstract
Single crystals of B-DNA and Z-DNA oligomers were analyzed under high hydrostatic pressure and their behavior was compared to the A-DNA crystals already known. The amplitude of the base compression, when compared to the A-form of DNA (0.13 Å/GPa), was higher for the [...] Read more.
Single crystals of B-DNA and Z-DNA oligomers were analyzed under high hydrostatic pressure and their behavior was compared to the A-DNA crystals already known. The amplitude of the base compression, when compared to the A-form of DNA (0.13 Å/GPa), was higher for the Z-DNA (0.32 Å/GPa) and was the highest for the B-DNA (0.42 Å/GPa). The B-DNA crystal degraded rapidly around 400–500 MPa, while the Z-structure was more resistant, up to 1.2 GPa. Full article
(This article belongs to the Special Issue Crystalline Phases under Extreme Conditions)
Show Figures

Figure 1

10 pages, 3716 KiB  
Article
TiN–Fe Vertically Aligned Nanocomposites Integrated on Silicon as a Multifunctional Platform toward Device Applications
by Matias Kalaswad, Di Zhang, Bethany X. Rutherford, Juanjuan Lu, James P. Barnard, Zihao He, Juncheng Liu, Haohan Wang, Xiaoshan Xu and Haiyan Wang
Crystals 2022, 12(6), 849; https://doi.org/10.3390/cryst12060849 - 16 Jun 2022
Cited by 3 | Viewed by 1900
Abstract
Transition metal nitrides such as titanium nitride (TiN) possess exceptional mechanical-, chemical-, and thermal-stability and have been utilized in a wide variety of applications ranging from super-hard, corrosion-resistive, and decorative coatings to nanoscale diffusion barriers in semiconductor devices. Despite the ongoing interest in [...] Read more.
Transition metal nitrides such as titanium nitride (TiN) possess exceptional mechanical-, chemical-, and thermal-stability and have been utilized in a wide variety of applications ranging from super-hard, corrosion-resistive, and decorative coatings to nanoscale diffusion barriers in semiconductor devices. Despite the ongoing interest in these robust materials, there have been limited reports focused on engineering high-aspect ratio TiN-based nanocomposites with anisotropic magnetic and optical properties. To this end, we explored TiN–Fe thin films with self-assembled vertical structures integrated on Si substrates. We showed that the key physical properties of the individual components (e.g., ferromagnetism from Fe) are preserved, that vertical nanostructures promote anisotropic behavior, and interactions between TiN and Fe enable a special magneto-optical response. This TiN–Fe nanocomposite system presents a new group of complex multifunctional hybrid materials that can be integrated on Si for future Si-based memory, optical, and biocompatible devices. Full article
(This article belongs to the Special Issue Strain-Engineered Nanocomposites towards Multifunctionalities)
Show Figures

Figure 1

14 pages, 4043 KiB  
Article
Effects of Recrystallization on Tensile Anisotropic Properties for IN738LC Fabricated by Laser Powder Bed Fusion
by Shinya Hibino, Kazushige Fujimitsu, Makoto Azuma, Takuya Ishimoto and Takayoshi Nakano
Crystals 2022, 12(6), 842; https://doi.org/10.3390/cryst12060842 - 15 Jun 2022
Cited by 3 | Viewed by 1874
Abstract
This study demonstrates the effects of recrystallization on tensile properties and the anisotropy of IN738LC, a typical γ’ precipitation-strengthened alloy, at both room and high temperatures via the laser powder bed fusion process. The nonrecrystallized columnar microstructure, subjected to standard IN738LC heat treatment [...] Read more.
This study demonstrates the effects of recrystallization on tensile properties and the anisotropy of IN738LC, a typical γ’ precipitation-strengthened alloy, at both room and high temperatures via the laser powder bed fusion process. The nonrecrystallized columnar microstructure, subjected to standard IN738LC heat treatment up to 1120 °C, and the almost fully recrystallized microstructure, heat-treated at 1204 °C, were compared. The tensile properties strongly depend on whether recrystallization was completed as well as the tensile direction. This can be explained by microstructure characterization, featuring the Taylor factor in the tensile direction, average grain size estimated by ellipse approximation, and the relationship between the grain shape and tensile direction. The shape of the recrystallized grains and the distribution of coarse MC carbides inside the recrystallized grains were determined by the microstructure in an as-built state. In high-temperature tensile tests conducted in the horizontal direction, the separation of the columnar grains caused a brittle fracture. In contrast, dimples were observed at the fracture surface after recrystallization, indicating scope for further improvement in ductility. Full article
Show Figures

Figure 1

31 pages, 6735 KiB  
Review
Conception, Discovery, Invention, Serendipity and Consortia: Cyanobiphenyls and Beyond
by John W. Goodby and Stephen J. Cowling
Crystals 2022, 12(6), 825; https://doi.org/10.3390/cryst12060825 - 10 Jun 2022
Cited by 7 | Viewed by 2749
Abstract
In the 1960s, a world-wide change in electronic devices was about to occur with the invention of integrated circuits. The chip was upon us, which instantly created the need for a revolution in visual communication displays. From the watch to the computer monitor, [...] Read more.
In the 1960s, a world-wide change in electronic devices was about to occur with the invention of integrated circuits. The chip was upon us, which instantly created the need for a revolution in visual communication displays. From the watch to the computer monitor, to TVs, to the phone, nearly all everyday applications were affected. A strange connection in technology underpinned these changes; the linkage between silicon semiconductors and organic compounds that did not know if they were solids or liquids. Liquid crystals had been known since 1888 and had seen little usage until they were inserted between conducting glass slides and an applied electric field. Suddenly, the possibility of driving images with low voltage fields became obvious. Many major companies took up the challenge of commercialisation, but in the UK a curious combination of government research facilities, electronic companies and one small university came together in 1970 to form a consortium and within two years the basis for new technologies had been founded. Chemistry is part of this story, with new conceptions, discoveries and inventions, and the luck to be in the right place at the right time. Full article
(This article belongs to the Special Issue State-of-the-Art Liquid Crystals Research in UK)
Show Figures

Figure 1

24 pages, 5744 KiB  
Article
Interplay between Habit Plane and Orientation Relationship in an Electron Backscatter Diffraction Analysis: Using the Example of η′-Al8Fe3 in η-Al5Fe2
by Hanka Becker, Ralf Hielscher and Andreas Leineweber
Crystals 2022, 12(6), 813; https://doi.org/10.3390/cryst12060813 - 8 Jun 2022
Cited by 4 | Viewed by 2120
Abstract
The Al5Fe2 intermetallic rouses interest due to its rapid formation at the interface between iron/steel and aluminum by reactive interdiffusion. Only in the last few years have the differently ordered states of that intermetallic been elucidated (η′, η″, η‴ and [...] Read more.
The Al5Fe2 intermetallic rouses interest due to its rapid formation at the interface between iron/steel and aluminum by reactive interdiffusion. Only in the last few years have the differently ordered states of that intermetallic been elucidated (η′, η″, η‴ and ηm). In the present work, the microstructural characteristics of the plate-shaped η′-Al8Fe3 phase regions in a η‴/η-phase matrix were investigated, determining the habit planes from two-dimensional electron backscatter diffraction (EBSD) maps. Within an η grain, there are altogether four variants of η′ with four characteristically crystallographic equivalent habit planes with respect to η. These habit planes have been determined based on their traces measured for differently oriented η containing the η′ plates, applying different methods. One method in particular makes use of the connection between orientation relationship and habit planes. Using these methods, the habit planes were determined as {hkl}η and {hkl}η′, both with {1 1.8 2.5}η/η′. Thus, essential characteristics of the microstructure are provided for further analysis of the phase transformation of the η phase to the η′-Al8Fe3 phase. Full article
(This article belongs to the Special Issue Crystallography of Structural Phase Transformations (Volume II))
Show Figures

Figure 1

17 pages, 12818 KiB  
Review
Application of Hot Isostatic Pressing in Nickel-Based Single Crystal Superalloys
by Yunsong Zhao, Siliang He and Longfei Li
Crystals 2022, 12(6), 805; https://doi.org/10.3390/cryst12060805 - 7 Jun 2022
Cited by 7 | Viewed by 3169
Abstract
Hot isostatic pressing (HIP) technology can effectively reduce microstructure defects such as micropores, which are formed during solidification and hominization heat treatment, and thus further improve the high temperature performance of nickel-based SX superalloys. This paper reviews the application of HIP treatment in [...] Read more.
Hot isostatic pressing (HIP) technology can effectively reduce microstructure defects such as micropores, which are formed during solidification and hominization heat treatment, and thus further improve the high temperature performance of nickel-based SX superalloys. This paper reviews the application of HIP treatment in nickel-based SX superalloys, focusing on the dislocation-creep closure and diffusion-creep closure mechanisms and the kinetics of annihilation of micropores by HIP. The effects of different scheme on pore closure and high temperature mechanical properties are compared. The advantages and disadvantages of different schemes are summarized. In addition, the application of HIP treatment in additive manufacturing (AM) of nickel-based SX superalloys is also discussed. Full article
Show Figures

Figure 1

17 pages, 4754 KiB  
Review
Progress of Photonic-Crystal Surface-Emitting Lasers: A Paradigm Shift in LiDAR Application
by Yu-Heng Hong, Wen-Chien Miao, Wen-Cheng Hsu, Kuo-Bin Hong, Chun-Liang Lin, Ching Lin, Shih-Chen Chen and Hao-Chung Kuo
Crystals 2022, 12(6), 800; https://doi.org/10.3390/cryst12060800 - 6 Jun 2022
Cited by 10 | Viewed by 4717
Abstract
Nowadays, the flurry of autonomous vehicles is in full swing regarding light detection and ranging (LiDAR) and depth perception. For such visual perception, light plays an important role. We human beings recognize and distinguish surrounding details when the eye focuses light on the [...] Read more.
Nowadays, the flurry of autonomous vehicles is in full swing regarding light detection and ranging (LiDAR) and depth perception. For such visual perception, light plays an important role. We human beings recognize and distinguish surrounding details when the eye focuses light on the retina. For the LiDAR system, pulsed lasers are employed to measure the relevant range. Thus, appropriate light sources with high performance are in urgent demand. Auspiciously, a revolutionary semiconductor laser technology, namely the photonic-crystal surface-emitting laser (PCSEL), emerges over the past two decades. PCSEL exhibits not only a symmetric beam profile with narrow beam divergence but also a high-power operation with controllability. Therefore, it may be the holy grail for an ultracompact time-of-flight (ToF) LiDAR system. Hereupon, comprehensive analyses of PCSEL-relevant scientific publications and patent documents are conducted. We thereby review the development progress of PCSEL technology. Moreover, a systematic simulation is performed, providing real-time visualization of relevant point clouds with different beam divergence. PCSEL technology with unprecedented merits indeed turns a new leaf and a paradigm shift in LiDAR application is ongoing. It is believed that a lens-free and adjustment-free ultracompact apparatus in simplicity can be expected. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
Show Figures

Figure 1

13 pages, 1727 KiB  
Article
The Indentation Size Effect (ISE) of Metals
by Jozef Petrík, Peter Blaško, Štefan Markulík, Marek Šolc and Pavol Palfy
Crystals 2022, 12(6), 795; https://doi.org/10.3390/cryst12060795 - 2 Jun 2022
Cited by 11 | Viewed by 1947
Abstract
The literature regarding the Reverse Indentation Size Effect (RISE) is scarce, the occurrence of which is assumed for plastic materials, including metals. The content of this article is to study the relationship between applied load and measured values of the Vickers micro-hardness of [...] Read more.
The literature regarding the Reverse Indentation Size Effect (RISE) is scarce, the occurrence of which is assumed for plastic materials, including metals. The content of this article is to study the relationship between applied load and measured values of the Vickers micro-hardness of 19 metals with different types of lattices, measured with a Hanemann tester. The values of the load ranged between 0.09807 N (10 g) and 0.9807 N (100 g). The size and character of the Indentation Size Effect (ISE) were evaluated by Meyer’s power law (index n), Proportional Specimen Resistance (PSR), and Hays—Kendall methods. Meyer’s index n ranged between 1.65 for Mo and 2.44 for Ni. A correlation was found between the micro-hardness and Meyer’s index for metals with FCC and HCP lattices. The measured value of Vickers micro-hardness is influenced by the size and nature of the ISE. If this is not taken into account, it may be misleading. For this reason, we recommend using the “true hardness”, determined by the presented method. Full article
Show Figures

Figure 1

35 pages, 9047 KiB  
Review
All-Inorganic Perovskite Single Crystals for Optoelectronic Detection
by Xiujia Wu, Panpan Li, Xiangfeng Wei and Jiehua Liu
Crystals 2022, 12(6), 792; https://doi.org/10.3390/cryst12060792 - 31 May 2022
Cited by 6 | Viewed by 3580
Abstract
Due to their many varieties of excellent optoelectric properties, perovskites have attracted large numbers of researchers in the past few years. For the hybrid perovskites, a long diffusion length, long carrier lifetime, and high μτ product are particularly noticeable. However, some disadvantages, [...] Read more.
Due to their many varieties of excellent optoelectric properties, perovskites have attracted large numbers of researchers in the past few years. For the hybrid perovskites, a long diffusion length, long carrier lifetime, and high μτ product are particularly noticeable. However, some disadvantages, including high toxicity and instability, restrict their further large-scale application. By contrast, all-inorganic perovskites not only have remarkable optoelectric properties but also feature high structure stability due to the lack of organic compositions. Benefiting from these, all-inorganic perovskites have been extensively explored and studied. Compared with the thin film type, all-inorganic perovskite single crystals (PSCs) with fewer grain boundaries and crystalline defects have better optoelectric properties. Nevertheless, it is important to note that only a few reports to date have presented a summary of all-inorganic PSCs. In this review, we firstly make a summary and propose a classification method according to the crystal structure. Then, based on the structure classification, we introduce several representative materials and focus on their corresponding growth methods. Finally, applications for detectors of all-inorganic PSCs are listed and summarized. At the end of the review, based on the current research situation and trends, some perspectives and advice are proposed. Full article
(This article belongs to the Special Issue Progress in Advanced Battery Materials)
Show Figures

Figure 1

22 pages, 7997 KiB  
Review
Polytypes of sp2-Bonded Boron Nitride
by Bernard Gil, Wilfried Desrat, Adrien Rousseau, Christine Elias, Pierre Valvin, Matthieu Moret, Jiahan Li, Eli Janzen, James Howard Edgar and Guillaume Cassabois
Crystals 2022, 12(6), 782; https://doi.org/10.3390/cryst12060782 - 28 May 2022
Cited by 11 | Viewed by 3468
Abstract
The sp2-bonded layered compound boron nitride (BN) exists in more than a handful of different polytypes (i.e., different layer stacking sequences) with similar formation energies, which makes obtaining a pure monotype of single crystals extremely tricky. The co-existence of polytypes in [...] Read more.
The sp2-bonded layered compound boron nitride (BN) exists in more than a handful of different polytypes (i.e., different layer stacking sequences) with similar formation energies, which makes obtaining a pure monotype of single crystals extremely tricky. The co-existence of polytypes in a similar crystal leads to the formation of many interfaces and structural defects having a deleterious influence on the internal quantum efficiency of the light emission and on charge carrier mobility. However, despite this, lasing operation was reported at 215 nm, which has shifted interest in sp2-bonded BN from basic science laboratories to optoelectronic and electrical device applications. Here, we describe some of the known physical properties of a variety of BN polytypes and their performances for deep ultraviolet emission in the specific case of second harmonic generation of light. Full article
(This article belongs to the Special Issue Polymorphism in Crystals)
Show Figures

Figure 1

10 pages, 3443 KiB  
Article
Demonstration of Acceptor-Like Traps at Positive Polarization Interfaces in Ga-Polar P-type (AlGaN/AlN)/GaN Superlattices
by Athith Krishna, Aditya Raj, Nirupam Hatui, Stacia Keller and Umesh K. Mishra
Crystals 2022, 12(6), 784; https://doi.org/10.3390/cryst12060784 - 28 May 2022
Cited by 2 | Viewed by 2044
Abstract
The shortcomings with acceptors in p-type III-nitride semiconductors have resulted in not many efforts being presented on III-nitride based p-channel electronic devices (here, field effect transistors (FETs)). The polarization effects in III-nitride superlattices (SLs) lead to the periodic oscillation of the energy bands, [...] Read more.
The shortcomings with acceptors in p-type III-nitride semiconductors have resulted in not many efforts being presented on III-nitride based p-channel electronic devices (here, field effect transistors (FETs)). The polarization effects in III-nitride superlattices (SLs) lead to the periodic oscillation of the energy bands, exhibiting enhanced ionization of the deep acceptors (Mg in this study), and hence their use in III-nitride semiconductor-based light-emitting diodes (LEDs) and p-channel FETs is beneficial. This study experimentally demonstrates the presence of acceptor-like traps at the positive polarization interfaces acting as the primary source of holes in Ga-polar p-type uniformly doped (AlGaN/AlN)/GaN SLs with limited Mg doping. The observed concentration of holes exceeding that of the dopants incorporated into the samples during growth can be attributed to the ionization of acceptor-like traps, located at 0.8 eV above the valence band of GaN, at positive polarization interfaces. All samples were grown using the metal organic vapor phase epitaxy (MOVPE) technique, and the materials’ characterization was carried out using X-ray diffraction and Hall effect measurements. The hole concentrations experimentally measured are juxtaposed with the calculated value of hole concentrations from FETIS®, and the measured trends in mobility are explained using the amplitude of separation of the two-dimensional hole gas in the systems from the positive polarization interfaces. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
Show Figures

Figure 1

30 pages, 4812 KiB  
Review
High Temperature Superconducting Flux Pumps for Contactless Energization
by Zezhao Wen, Hongye Zhang and Markus Mueller
Crystals 2022, 12(6), 766; https://doi.org/10.3390/cryst12060766 - 26 May 2022
Cited by 22 | Viewed by 4033
Abstract
The development of superconducting technology has seen continuously increasing interest, especially in the area of clean power systems and electrification of transport with low CO2 emission. Electric machines, as the major producer and consumer of the global electrical energy, have played a [...] Read more.
The development of superconducting technology has seen continuously increasing interest, especially in the area of clean power systems and electrification of transport with low CO2 emission. Electric machines, as the major producer and consumer of the global electrical energy, have played a critical role in achieving zero carbon emission. The superior current carrying capacity of superconductors with zero DC loss opens the way to the next-generation electric machines characterized by much higher efficiency and power density compared to conventional machines. The persistent current mode is the optimal working condition for a superconducting magnet, and thus the energization of superconducting field windings has become a crucial challenge to be tackled, to which high temperature superconducting (HTS) flux pumps have been proposed as a promising solution. An HTS flux pump enables current injection into a closed superconducting coil wirelessly and provides continuous compensation to offset current decay, avoiding excessive cryogenic losses and sophisticated power electronics facilities. Despite many publications regarding the design and analyses of various types of HTS flux pumps, the practical application of HTS flux pumps in a high-performance superconducting machine has been rarely reported. Therefore, it is of significance to specify the main challenges for building and implementing a reliable HTS flux pump. In addition, the physical mechanisms of distinct HTS flux pumps have caused some confusion, which should be clarified. Above all, a systematic review of the recent development and progress of HTS flux pumps remains lacking. Given the above-mentioned issues, this paper summarized the most up-to-date advances of this emerging technology, clarified the working mechanisms and commonly adopted modeling approaches, presented objective analyses of the applicability of various HTS flux pumps, specified the primary challenges for implementing HTS flux pumps, and proposed useful suggestions to improve this wireless excitation technology. The overall aim of this work is to bring a deep insight into the understanding of HTS flux pumps and provide comprehensive guidance for their future research and applications. Full article
(This article belongs to the Special Issue Research on High-Temperature Superconducting Materials)
Show Figures

Figure 1

8 pages, 2087 KiB  
Article
Weak Antilocalization in Polycrystalline SnTe Films Deposited by Magnetron Sputtering
by Xiaodong Li, Yang Yang, Xiaocui Wang, Peng Zhu, Fanming Qu, Zhiwei Wang and Fan Yang
Crystals 2022, 12(6), 773; https://doi.org/10.3390/cryst12060773 - 26 May 2022
Viewed by 2743
Abstract
Previous works on weak antilocalization (WAL) of SnTe were mostly carried out in MBE-grown films, where the signals of WAL usually coexist with a large parabolic background of classical magnetoresistance. In this article, we present our study on WAL in polycrystalline SnTe films [...] Read more.
Previous works on weak antilocalization (WAL) of SnTe were mostly carried out in MBE-grown films, where the signals of WAL usually coexist with a large parabolic background of classical magnetoresistance. In this article, we present our study on WAL in polycrystalline SnTe films deposited by magnetron sputtering. Due to the polycrystalline nature and the relatively low mobility of the films, the background of conventional magnetoresistance was greatly suppressed, and clean WAL signals, which are well described by the Hikami–Larkin–Nagaoka equation, were obtained at low temperatures. A close analysis of the WAL data shows that the number of transport channels contributing to WAL increases monotonously with decreasing temperatures, reaching N=2.8 at T=1.6 K in one of the devices, which indicates the decoupling of Dirac cones at low temperatures. Meanwhile, as the temperature decreases, the temperature dependence of phase coherence length gradually changes from lϕT1 to lϕT0.5, suggesting that the dominant mechanism of phase decoherence switches from electron–phonon scattering to electron–electron scattering. Our results are helpful for understanding the quantum transport properties of SnTe. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
Show Figures

Figure 1

12 pages, 4299 KiB  
Article
Metal-Organic Framework vs. Coordination Polymer—Influence of the Lanthanide on the Nature of the Heteroleptic Anilate/Terephtalate 3D Network
by Mariangela Oggianu, Fabio Manna, Suchithra Ashoka Sahadevan, Narcis Avarvari, Alexandre Abhervé and Maria Laura Mercuri
Crystals 2022, 12(6), 763; https://doi.org/10.3390/cryst12060763 - 26 May 2022
Cited by 5 | Viewed by 2943
Abstract
Metal-organic frameworks (MOFs), whose definition has been regularly debated, are a sub-class of coordination polymers (CPs) which may feature both an overall 3D architecture and some degree of porosity. In this context, MOFs based on lanthanides (Ln-MOFs) could find many applications due to [...] Read more.
Metal-organic frameworks (MOFs), whose definition has been regularly debated, are a sub-class of coordination polymers (CPs) which may feature both an overall 3D architecture and some degree of porosity. In this context, MOFs based on lanthanides (Ln-MOFs) could find many applications due to the combination of sorption properties and magnetic/luminescent behaviors. Here we report rare examples of 3D Ln-CPs based on anilate linkers, obtained under solvothermal conditions using a heteroleptic strategy. The three compounds of formula [Yb2(μ-ClCNAn)2(μ-F4BDC)(H2O)4]·(H2O)3 (1), [Er2(μ-ClCNAn)2(μ-F4BDC)(H2O)4]·(H2O)4 (2) and [Eu2(μ-ClCNAn)2(μ-F4BDC)(H2O)6] (3) have been characterized by single-crystal X-ray diffraction, thermogravimetric analysis, and optical measurements. Structural characterization revealed that compounds 1 and 2 present an interesting MOF architecture with extended rectangular cavities which are only filled with water molecules. On the other hand, compound 3 shows a much more complex topology with no apparent cavities. We discuss here the origins of such differences and highlight the crucial role of the Ln(III) ion nature for the topology of the CP. Compounds 1 and 2 now offer a playground to investigate the possible synergy between gas/solvent sorption and magnetic/luminescent properties of Ln-MOFs. Full article
(This article belongs to the Special Issue Luminescence and Magnetism in Lanthanide-Based Coordination Polymers)
Show Figures

Figure 1

11 pages, 9519 KiB  
Article
Flux Method Growth and Structure and Properties Characterization of Rare-Earth Iron Oxides Lu1−xScxFeO3 Single Crystals
by Chengchao Xu, Jun Li, Huanfang Tian, Zi-An Li, Huaixin Yang and Jianqi Li
Crystals 2022, 12(6), 769; https://doi.org/10.3390/cryst12060769 - 26 May 2022
Cited by 1 | Viewed by 2076
Abstract
Perovskite rare-earth ferrites (REFeO3) have attracted great attention for their high ferroelectric and magnetic transition temperatures, strong magnetoelectric coupling, and electric polarization. We report on the flux method growth of rare-earth iron oxide Lu1−xScxFeO3 single crystals [...] Read more.
Perovskite rare-earth ferrites (REFeO3) have attracted great attention for their high ferroelectric and magnetic transition temperatures, strong magnetoelectric coupling, and electric polarization. We report on the flux method growth of rare-earth iron oxide Lu1−xScxFeO3 single crystals through a K2CO3-B2O3-Bi2O3 mixture as a flux solution, and give a detailed characterization of the microstructure, magnetism, and ferroelectric properties. X-ray diffraction (XRD) and energy dispersive X-ray spectroscopy (EDX) measurements revealed that the obtained single crystals can be designated to three different crystal structures of different chemical compositions, that is, Lu0.96Sc0.04FeO3 (perovskite phase), Lu0.67Sc0.33FeO3 (hexagonal phase), and Lu0.2Sc0.8FeO3 (bixbyite phase), respectively. Magnetic measurements indicate that the perovskite Lu0.96Sc0.04FeO3 is an anisotropic hard ferromagnetic material with a high Curie transition temperature, the bixbyite Lu0.2Sc0.8FeO3 is a low temperature soft ferromagnetic material, and the hexagonal Lu0.67Sc0.33FeO3 exhibits multiferroic properties. Lu0.67Sc0.33FeO3 possesses a weak ferromagnetic transition at about 162 K. We further investigate the ferroelectric domain structures in hexagonal sample by scanning electron microscope and the characteristic atomic structures in ferroelectric domain walls by atomically resolved scanning transmission electron microscope. Our successful growth of perovskite Lu1−xScxFeO3 single crystals with distinct crystal structures and stochiometric Lu-Sc substitutions is anticipated to provide a useful ferrites system for furthering exploitation of their multiferroic properties and functionalities. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
Show Figures

Figure 1

16 pages, 5322 KiB  
Article
First High-Resolution Crystal Structures of DNA:2′-O-Methyl-RNA Heteroduplexes
by Rafał Dolot, Anna Maciaszek, Barbara Mikołajczyk and Barbara Nawrot
Crystals 2022, 12(6), 760; https://doi.org/10.3390/cryst12060760 - 25 May 2022
Cited by 2 | Viewed by 2068
Abstract
Heteroduplexes composed of all-DNA and all-2′-OMe RNA strands do not occur in nature, but they have found application in the development of molecular beacons and could also be used as aptamers or elements of nucleic acid-based nanostructures that will contain such structural motifs. [...] Read more.
Heteroduplexes composed of all-DNA and all-2′-OMe RNA strands do not occur in nature, but they have found application in the development of molecular beacons and could also be used as aptamers or elements of nucleic acid-based nanostructures that will contain such structural motifs. The crystallization experiments performed have shown that the introduction of overhangs at the ends of the duplex has a great influence on the success of crystallization, as well as on the DNA:2′-OMe-RNA heteroduplex crystal packing. The molecular and crystal structure of the DNA:2′-O-methyl-RNA heteroduplex in its overhanging and blunt-ended versions was determined at 100 K using synchrotron radiation with a resolution of 1.91 and 1.55 Å, respectively. The Zn-SAD method was used to resolve the original duplex structure when molecular replacement by many existing models of duplex structures failed. Both molecules analyzed adopted a conformation close to the A-RNA double helix. The presented structures provide the first insight into this type of heteroduplexes and allowed a comparative analysis with existing nucleic acid homo- and heteroduplex structures. The results of our research expand the knowledge of the structural properties of new heteroduplexes and may be useful for future applications, such as therapies using this class of compounds. Full article
(This article belongs to the Special Issue Nucleic Acid Crystallography)
Show Figures

Figure 1

Back to TopTop