Journal Description
Crystals
Crystals
is an international, peer-reviewed, open access journal on Crystallography published monthly online by MDPI. The Professional Committee of Key Materials and Technology for Electronic Components (PC-KMTEC) is affiliated with Crystals and its members receive discounts on the article processing charges.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, SCIE (Web of Science), Inspec, CAPlus / SciFinder, and other databases.
- Journal Rank: JCR - Q2 (Crystallography) / CiteScore - Q2 (Condensed Matter Physics)
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 10.6 days after submission; acceptance to publication is undertaken in 2.7 days (median values for papers published in this journal in the second half of 2023).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
Impact Factor:
2.7 (2022);
5-Year Impact Factor:
2.6 (2022)
Latest Articles
Crystal Morphology Prediction Models and Regulating Methods
Crystals 2024, 14(6), 484; https://doi.org/10.3390/cryst14060484 (registering DOI) - 21 May 2024
Abstract
Growing high-quality crystals with ideal properties is of great importance. The morphology of crystal is one key factor reflecting product quality, as it can affect the performance of products and downstream operations. In this work, the current state of crystal morphology modification is
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Growing high-quality crystals with ideal properties is of great importance. The morphology of crystal is one key factor reflecting product quality, as it can affect the performance of products and downstream operations. In this work, the current state of crystal morphology modification is reviewed from different perspectives. First, the most widely used crystal growth models are discussed. Then, a variety of crystal morphology control methods, which include adjustment of crystallization operation parameters, addition of foreign molecules, change of different solvents, membrane assistance, the addition of external physical fields and the use of ball milling are summarized. As for applications, the control of crystal morphology has application potential in pharmaceutical and material fields, for example, energetic materials and semiconductor materials. Finally, the future development direction of crystal morphology regulation is discussed.
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(This article belongs to the Section Industrial Crystallization)
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Solid Forms and β-Cyclodextrin Complexation of Oxymetholone and Crystal Structure of Metribolone
by
Gheorghe Borodi, Maria Olimpia Miclaus, Marieta Muresan-Pop and Alexandru Turza
Crystals 2024, 14(6), 483; https://doi.org/10.3390/cryst14060483 (registering DOI) - 21 May 2024
Abstract
Oxymetholone [C21H32O3] and metribolone [C19H24O2] are synthetic anabolic-androgenic agents which are included in the steroid class. Their ability to form new solid forms and their possibility to be included in host–guest
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Oxymetholone [C21H32O3] and metribolone [C19H24O2] are synthetic anabolic-androgenic agents which are included in the steroid class. Their ability to form new solid forms and their possibility to be included in host–guest β-cyclodextrin complexes was explored. The recrystallization of the compounds in a wide variety of solvents was accomplished. Two oxymetholone polymorphs and one oxymetholone acetic acid solvate were obtained:, while metribolone is reported only in the starting form. Their crystal structures were elucidated using single-crystal X-ray diffraction and the energies of intermolecular interactions were analyzed. Moreover, oxymetholone also showed the ability to be complexed in a new form of oxymetholone–β-cyclodextrin complex. The materials were also investigated by powder X-ray diffraction, DSC/DTA/TGA analysis, and FT-IR spectroscopy.
Full article
(This article belongs to the Special Issue Crystalline Materials: Polymorphism)
Open AccessArticle
Enhanced Supercapacitor Performance by Harnessing Carbon Nanoparticles and Colloidal SnO2 Quantum Dots
by
Tejaswi Tanaji Salunkhe, Babu Bathula, Il Tae Kim, Vediyappan Thirumal and Kisoo Yoo
Crystals 2024, 14(6), 482; https://doi.org/10.3390/cryst14060482 (registering DOI) - 21 May 2024
Abstract
The creation of effective supercapacitor materials is still a priority in the quest to improve energy storage technology. Herein, we present a novel nanocomposite composed of carbon nanoparticles (CNPs) and colloidal SnO2 quantum dots (c-SQDs) or colloidal SnO2 ultrasmall nanoparticles, synthesized
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The creation of effective supercapacitor materials is still a priority in the quest to improve energy storage technology. Herein, we present a novel nanocomposite composed of carbon nanoparticles (CNPs) and colloidal SnO2 quantum dots (c-SQDs) or colloidal SnO2 ultrasmall nanoparticles, synthesized through a facile sonochemical-assisted hydrothermal approach. The XRD and XPS analyses confirmed the successful synthesis and composition of the CNP/c-SQD nanocomposite. Morphology studies revealed a well-dispersed morphology with intimate interfacial interactions between the CNPs and c-SQDs. Specifically, the nanocomposite exhibited a high specific capacitance of 569 F/g at a current density of 1 A/g, surpassing conventional carbon-based supercapacitors. Furthermore, the nanocomposite displayed excellent stability with 99% capacity retention after 5000 cycles, indicative of its superior cyclability. These results underscore the potential of the CNP/c-SQD nanocomposite as a promising electrode material for high-performance supercapacitor applications, offering enhanced charge storage capacity, stability, and cyclability. This study contributes to the advancement of energy storage technologies, paving the way for the development of efficient and sustainable electrochemical energy storage devices.
Full article
(This article belongs to the Special Issue New Materials for Electrochemical Energy Storage Systems and Catalysis)
Open AccessArticle
Synthesis and Mechanism Study of Carbon Nanowires, Carbon Nanotubes, and Carbon Pompons on Single-Crystal Diamonds
by
Shuai Wu, Qiang Wang, Kesheng Guo, Lei Liu, Jie Bai, Zhenhuai Yang, Xin Li and Hong Liu
Crystals 2024, 14(6), 481; https://doi.org/10.3390/cryst14060481 (registering DOI) - 21 May 2024
Abstract
Carbon nanomaterials are in high demand owing to their exceptional physical and chemical properties. This study employed a mixture of CH4, H2, and N2 to create carbon nanostructures on a single-crystal diamond using microwave plasma chemical vapor deposition
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Carbon nanomaterials are in high demand owing to their exceptional physical and chemical properties. This study employed a mixture of CH4, H2, and N2 to create carbon nanostructures on a single-crystal diamond using microwave plasma chemical vapor deposition (MPCVD) under high-power conditions. By controlling the substrate surface and nitrogen flow rate, carbon nanowires, carbon nanotubes, and carbon pompons could be selectively deposited. The results obtained from OES, SEM, TEM, and Raman spectroscopy revealed that the nitrogen flow rate and substrate surface conditions were crucial for the growth of carbon nanostructures. The changes in the plasma shape enhanced the etching effect, promoting the growth of carbon pompons. The CN and C2 groups play vital catalytic roles in the formation of carbon nanotubes and nanowires, guiding the precipitation and composite growth of carbon atoms at the interface between the Mo metal catalysts and diamond. This study demonstrated that heterostructures of diamond–carbon nanomaterials could be produced under high-power conditions, offering a new approach to integrating diamond and carbon nanomaterials.
Full article
(This article belongs to the Special Issue Synthesis, Processing and Characterization of Micro- and Nanostructured Functional Materials for Advanced Applications)
Open AccessArticle
The Effect of 147 MeV 84Kr and 24.5 MeV 14N Ions Irradiation on the Optical Absorption, Luminescence, Raman Spectra and Surface of BaFBr Crystals
by
Abdirash Akilbekov, Daurzhan Kenbayev, Alma Dauletbekova, Alexey Shalaev, Aiman Akylbekova, Gulnara Aralbayeva, Zein Baimukhanov, Muratbek Baizhumanov, Edgars Elsts and Anatoli I. Popov
Crystals 2024, 14(6), 480; https://doi.org/10.3390/cryst14060480 - 21 May 2024
Abstract
Today, BaFBr crystals activated by europium ions are used as detectors that store absorbed energy in metastable centers. In these materials, the image created by X-ray irradiation remains stable in the dark for long periods at room temperature. As a result, memory image
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Today, BaFBr crystals activated by europium ions are used as detectors that store absorbed energy in metastable centers. In these materials, the image created by X-ray irradiation remains stable in the dark for long periods at room temperature. As a result, memory image plates are created, and they are extended to other types of ionizing radiation as well. Despite significant progress towards X-ray storage and readout of information, the mechanisms of these processes have not been fully identified to date, which has hindered the efficiency of this class of phosphors. In this study, using photoluminescence (PL), optical absorption (OA), Raman spectroscopy (RS), and atomic force microscopy (AFM), the luminescence of oxygen vacancy defects to BaFBr crystals irradiated with 147 MeV 84Kr and 24.5 MeV 14N ions at 300 K to fluences (1010–1014) ion/cm2 was investigated. BaFBr crystals were grown by the Shteber method on a special device. Energy-dispersive X-ray spectroscopy (EDX) analysis revealed the presence of Ba, Br, F, and O. The effect of oxygen impurities present in the studied crystals was considered. The analysis of the complex PL band, depending on the fluence and type of ions, showed the formation of three types of oxygen vacancy defects. Macrodefects (tracks) and aggregates significantly influence the luminescence of oxygen vacancy defects. The creation of hillocks and tracks in BaFBr crystals irradiated with 147 MeV 84Kr ions is shown for the first time. Raman spectra analysis confirmed that BaFBr crystals were amorphized by 147 MeV 84Kr ions due to track overlap, in contrast to samples irradiated with 24.5 MeV 14N ions. Raman and absorption spectra demonstrated the formation of hole and electron aggregate centers upon swift heavy ions irradiation.
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(This article belongs to the Section Crystal Engineering)
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Nanoscale Cu2ZnSnSxSe(4−x) (CZTS/Se) for Sustainable Solutions in Renewable Energy, Sensing, and Nanomedicine
by
Sayedmahdi Mohammadi, Navdeep Kaur and Daniela R. Radu
Crystals 2024, 14(5), 479; https://doi.org/10.3390/cryst14050479 - 19 May 2024
Abstract
The importance and breadth of applications of the family of quaternary chalcogenides with the formula Cu2ZnSnSxSe(4−x) (CZTS/Se) where x = 0–4 are steadily expanding due to the tunable optoelectronic properties of these compounds and the Earth abundance of
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The importance and breadth of applications of the family of quaternary chalcogenides with the formula Cu2ZnSnSxSe(4−x) (CZTS/Se) where x = 0–4 are steadily expanding due to the tunable optoelectronic properties of these compounds and the Earth abundance of the elements in their composition. These p-type semiconductors are viewed as a viable alternative to Si, gallium arsenide, CdTe, and CIGS solar cells due to their cost effectiveness, Earth’s crust abundance, and non-toxic elements. Additionally, CZTS/Se compounds have demonstrated notable capabilities beyond solar cells, such as photoelectrochemical CO2 reduction, solar water splitting, solar seawater desalination, hydrogen production, and use as an antibacterial agent. Various routes have been explored for synthesizing pure CZTS/Se nanomaterials and significant efforts have been dedicated to reducing the occurrence of secondary phases. This review focuses on synthetic approaches for CZTS/Se nanomaterials, with emphasis on controlling the size and morphology of the nanoparticles and their recent application in solar energy harvesting and beyond, highlighting challenges in achieving the desired purity required in all these applications.
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(This article belongs to the Special Issue Semiconductor Nanocrystal Studies for Optoelectronic Applications)
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Steric Effects of Alcohols on the [Mn4O4] Cubane-Type Structures
by
Yan He, Zheng Zhou and Haixiang Han
Crystals 2024, 14(5), 478; https://doi.org/10.3390/cryst14050478 - 19 May 2024
Abstract
[M4O4] (M = 3d transition metal) represents an interesting class of compounds featuring cubane-type molecular structures, and particularly, [Mn4O4] cubanes or their derivatives attract much attention by virtue of their potential applications as single-molecule
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[M4O4] (M = 3d transition metal) represents an interesting class of compounds featuring cubane-type molecular structures, and particularly, [Mn4O4] cubanes or their derivatives attract much attention by virtue of their potential applications as single-molecule magnets (SMMs) or catalysts. However, the rational design of desired cubane-related structures is still a challenging subject due to the lack of readily available methods to effectively tune the construction patterns of the molecule assembly. In this work, we report the employment of different alcohols to prepare three cubane-related molecules, Mn2(dhd)4(iPrOH)2 (1), Mn4(dhd)4(OEt)4(EtOH)4 (2) and Mn4(dhd)6(OMe)2(MeOH)2 (3) (dhd = 5,5-dimethyl-2,4-hexanedione). Interestingly, the bulkiest iPrOH leads to simple rhombic dimer molecule 1. It can be deemed a rudimentary structure oftetranuclear [Mn4O4] cubane 2, which can be realized by the use of less bulky EtOH. In addition, the least bulky MeOH promotes the assembly of the cubanes, eventually bringing about defective dicubane molecular cluster 3. The accurate crystal structures of 1–3 were modeled by single-crystal X-ray diffraction, and their electronic structures were investigated through absorption spectroscopy coupled with theoretical calculations. Overall, this work demonstrates a systematic study on controlling cubane-type structures of Mn-based compounds by applying different solvents, which provides a new means to design functional molecules for specific applications.
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(This article belongs to the Section Organic Crystalline Materials)
Open AccessArticle
Study of The Microstructure and Mechanical Property Relationships of Gas Metal Arc Welded Dissimilar Protection 600T, DP450 and S275JR Steel Joints
by
Mustafa Elmas, Oğuz Koçar and Nergizhan Anaç
Crystals 2024, 14(5), 477; https://doi.org/10.3390/cryst14050477 - 19 May 2024
Abstract
The need for combining dissimilar materials is steadily increasing in the manufacturing industry, and the resulting products are expected to always have high performance. While there are various methods available for joining such material pairs, one of the commonly preferred techniques is fusion
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The need for combining dissimilar materials is steadily increasing in the manufacturing industry, and the resulting products are expected to always have high performance. While there are various methods available for joining such material pairs, one of the commonly preferred techniques is fusion welding. In this study, three different steel materials (Protection 600T, DP450, and S275JR) were joined using gas metal arc welding (GMAW) in different combinations (similar/dissimilar). The microstructure and mechanical properties of the joints were evaluated. Tensile test, Vickers microhardness (HV 0.1), bending, Charpy V-notch impact testing, and microstructure examinations were conducted to analyze the weld and heat-affected zone. The tensile strengths of the base metal materials Protection 600T, DP450, and S275JR were found to be 1524.73 ± 18.7, 500.8 ± 10.4, and 508.5 ± 9.5 MPa, respectively. In welded samples of similar materials, the highest efficiency was found to be 103.05% for DP450/DP450, while in dissimilar welded joints, it was 105.5% for the DP450/S275JR pair. Hardness values for the base materials Protection 600T, DP450, and S275JR were measured as 526.5 ± 10.5, 153.8 ± 1.8, and 162.5 ± 5.2, respectively. In all welded samples, there was an increase in hardness in the weld zone (due to the welding wire) and the heat-affected zone (due to grain size refinement). While the impact energy values of similar material pairs were close to the base material impact energy values, the impact energy values of dissimilar material pairs varied according to the base materials. In addition, in joints made with similar materials, the bending force was close to the base materials, while a decrease in bending force was observed in joints formed with dissimilar materials. As a result, the welding of DP450 and S275JR materials was carried out efficiently. Protection 600T was welded with other materials, but its welding strength was limited to the strength of the material with low mechanical properties.
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(This article belongs to the Special Issue Welding and Joining of Metallic Materials: Microstructure and Mechanical Properties)
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R-Phase Transformation Evolution in NiTi SMA Wires Studied via the Internal Friction Technique
by
Yuhao Xu, Junlan Chen, Xinggang Wang, Meng Sun, Xianping Wang and Weibin Jiang
Crystals 2024, 14(5), 476; https://doi.org/10.3390/cryst14050476 - 18 May 2024
Abstract
The specific damping capacity variation of heat-treated NiTi was observed during a pseudoelasticity test. The detailed B2 → R-phase transformation process in cold-drawn NiTi wires undergoing middle-temperature aging was studied via X-ray diffraction, transmission electron microscope, and internal friction technique. Results show that,
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The specific damping capacity variation of heat-treated NiTi was observed during a pseudoelasticity test. The detailed B2 → R-phase transformation process in cold-drawn NiTi wires undergoing middle-temperature aging was studied via X-ray diffraction, transmission electron microscope, and internal friction technique. Results show that, as aging time increased at 450 °C, the dynamic phase transition splitting from B2 → R to B2 → R1 and B2 → R2 became evident. However, such a splitting process was not observed for the sample after aging at 400 °C. The reason for R-phase generation is attributed to non-uniformly distributed stress fields. The splitting of the internal friction peak, in conjunction with high-resolution transmission electron microscope and mechanic results, suggests a substantial occurrence of short-range segregation of Ni atoms in the B2-NiTi matrix. Furthermore, the specific damping capacity (SDC) exhibits a gradual increase with prolonged annealing time. Specifically, the sample with significant dynamic phase transition splitting reaches an SDC value of 0.60.
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(This article belongs to the Special Issue Advances of Shape Memory Alloys)
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Reactive Magnetron Sputtering for Y-Doped Barium Zirconate Electrolyte Deposition in a Complete Protonic Ceramic Fuel Cell
by
Victoire Lescure, Mélanie François, Maëlys Charleux, Eric Aubry, Lionel Combemale, Pascal Briois and Gilles Caboche
Crystals 2024, 14(5), 475; https://doi.org/10.3390/cryst14050475 - 18 May 2024
Abstract
Yttrium-doped barium zirconate is a commonly used electrolyte material for Protonic Ceramic Fuel Cells (PCFC) due to its high protonic conductivity and high chemical stability. However, it is also known for its poor sinterability and poor grain boundary conductivity. In this work, in
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Yttrium-doped barium zirconate is a commonly used electrolyte material for Protonic Ceramic Fuel Cells (PCFC) due to its high protonic conductivity and high chemical stability. However, it is also known for its poor sinterability and poor grain boundary conductivity. In this work, in response to these issues, reactive magnetron sputtering was strategically chosen as the electrolyte deposition technique. This method allows the creation of a 4 µm tick electrolyte with a dense columnar microstructure. Notably, this technique is not widely utilized in PCFC fabrication. In this study, a complete cell is elaborated without exceeding a sintering temperature of 1350 °C. Tape casting is used for the anode, and spray coating is used for the cathode. The material of interest is yttrium-doped barium zirconate with the formula BaZr0.8Y0.2O3−δ (BZY). The anode consists of a NiO-BZY cermet, while the cathode is composed of BZY and Ba0.5Sr0.5Co0.8Fe0.2O3−δ (BSFC) in a 50:50 weight ratio. The electrochemical impedance spectroscopy analysis reveals a global polarization resistance of 0.3 Ω cm2, indicating highly efficient interfaces between electrolytes and electrodes.
Full article
(This article belongs to the Section Materials for Energy Applications)
Open AccessReview
Chiral 4f and 3d-4f Complexes from Enantiopure Salen-Type Schiff Base Ligands
by
Catherine P. Raptopoulou
Crystals 2024, 14(5), 474; https://doi.org/10.3390/cryst14050474 - 18 May 2024
Abstract
This review summarizes the structural characteristics and physicochemical properties of chiral 4f and 3d-4f complexes based on enantiopure salen-type Schiff base ligands. The chirality originates from the enantiopure diamines and is imparted to the Schiff base ligands and complexes and finally to the
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This review summarizes the structural characteristics and physicochemical properties of chiral 4f and 3d-4f complexes based on enantiopure salen-type Schiff base ligands. The chirality originates from the enantiopure diamines and is imparted to the Schiff base ligands and complexes and finally to the crystal structures. The reported enantiopure Schiff base ligands derive from the condensation of aromatic aldehydes, such as salicylaldehyde and its various derivatives, and the enantiopure diamines, (1R,2R) or (1S,2S)-1,2-diamino-cyclohexane, (1R,2R) or (1S,2S)-1,2-diamino-1,2-diphenylethane, (R) or (S)-2,2′-diamino-1,1′-binaphthalene, and 1,2-diaminopropane.
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(This article belongs to the Section Crystal Engineering)
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Thermal Field Simulation and Optimization of PbF2 Single Crystal Growth by the Bridgman Method
by
Lin Li, Peixiong Zhang, Zhen Li and Zhenqiang Chen
Crystals 2024, 14(5), 473; https://doi.org/10.3390/cryst14050473 - 17 May 2024
Abstract
PbF2 single crystals are usually grown in the temperature gradient region by the Bridgman–Stockbarger method. Temperature distribution during the growth process is particularly important for the preparation of high-quality crystals. In this study, the temperature field during the growth of the PbF
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PbF2 single crystals are usually grown in the temperature gradient region by the Bridgman–Stockbarger method. Temperature distribution during the growth process is particularly important for the preparation of high-quality crystals. In this study, the temperature field during the growth of the PbF2 single crystals was simulated based on the finite element method. The temperature distribution and temperature gradient changes in the crucible were investigated at different growth stages, including the seeding, shouldering, and iso-diameters stages. The calculated results show that as the crucible position continues downward during the growth process, the axial temperature gradient increases and then decreases from the bottom to the top of the crucible, with almost flat isotherms near the solid–liquid interface where the axial temperature gradient is larger. At the shoulder below the crucible, the solid–liquid interface was improved by adjusting the tilt angle. Furthermore, based on a novel design of the heat-insulating baffle, the concave solid–liquid interface in the iso-diameter stage can be effectively adjusted to realize a lower radial temperature gradient. This study provides theoretical guidance for the optimization of the growth of high-quality PbF2 crystals by the Bridgman method.
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(This article belongs to the Special Issue Photoelectric Functional Crystals)
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Al-Rich Titanites from Mont Blanc Alpine Fissures: Evidence of Ti-Nb-Y-REE Mobility during Water–Rock Interactions
by
Michel Cathelineau and Chantal Peiffert
Crystals 2024, 14(5), 472; https://doi.org/10.3390/cryst14050472 - 17 May 2024
Abstract
Titanites can be excellent markers of element transfer in medium-temperature retrograde metamorphism. Euhedral titanites from several alpine fissures from Mont Blanc, particularly those of Périades and Courtes, crystallised at the end of the main quartz stage and are synchronous with the formation of
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Titanites can be excellent markers of element transfer in medium-temperature retrograde metamorphism. Euhedral titanites from several alpine fissures from Mont Blanc, particularly those of Périades and Courtes, crystallised at the end of the main quartz stage and are synchronous with the formation of green biotites and albite before chlorite formation. Micro-XRF, SEM, electron probe, and LA-ICP-MS analyses show that these titanites have a wide range of Al2O3 content from 1 to 8%, are dominated by -OH versus F, and have a wide range of Nb (up to 4500 ppm), Y (up to 3000 ppm), Zr (up to 1800 ppm), and Sn (up to 1400 ppm) concentrations. The allanite from the granite, partly destabilised into epidote, is the most likely source of Nb, Y, Zr, Sn, and REE. Titanites are enriched in HREE and show variations in LREE depending on the studied sites. Like quartz, they formed at around 400 ± 20 °C, which is compatible with the formation of green biotites after the destabilisation of granite Fe-Mg silicates. This early stage of fluid circulation, synchronous with the Mont Blanc massif uplift, is therefore marked by the titanite formation at the transition between the biotite and chlorite stability fields.
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(This article belongs to the Section Mineralogical Crystallography and Biomineralization)
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Open AccessCommunication
Role of Longitudinal Temperature Gradients in Eliminating Interleaving Inclusions in Casting of Monocrystalline Silicon Ingots
by
Lindong Li and Changbo Fu
Crystals 2024, 14(5), 471; https://doi.org/10.3390/cryst14050471 - 17 May 2024
Abstract
Infrared analysis reveals the presence of interwoven inclusions, primarily comprised of silicon nitride and silicon carbide, in the casting process of monocrystalline silicon ingots. This study investigates how the longitudinal temperature gradient affects the removal of inclusions during the casting of monocrystalline silicon
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Infrared analysis reveals the presence of interwoven inclusions, primarily comprised of silicon nitride and silicon carbide, in the casting process of monocrystalline silicon ingots. This study investigates how the longitudinal temperature gradient affects the removal of inclusions during the casting of monocrystalline silicon ingots through simulations and comparative experiments. Two monocrystalline silicon ingots were cast, each using different longitudinal temperature gradients: one employing smaller gradients and the other conventional gradients. CGSim (Version Basic CGSim 23.1) simulation software was utilized to analyze the melt flow and temperature distribution during the growth process of quasi–monocrystalline silicon ingots. The findings indicate that smaller longitudinal temperature gradients lead to a more robust upward flow of molten silicon at the solid–liquid interface, effectively carrying impurities away from this interface and preventing their inclusion formation. Analysis of experimental photoluminescence and IR results reveals that although inclusions may not be observed, impurities persist but are gradually displaced to the top of the silicon melt through a stable growth process.
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(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)
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Surface Enhancement of Titanium-Based Coatings on Commercial Hard Steel Cutting Tools
by
Minh Nhat Dang, Surinder Singh, Hannah J. King, John H. Navarro-Devia, Hoang Le, Thomas G. Pattison, Rosalie K. Hocking, Scott A. Wade, Guy Stephens, Angelo Papageorgiou, Armando Manzano and James Wang
Crystals 2024, 14(5), 470; https://doi.org/10.3390/cryst14050470 - 17 May 2024
Abstract
This study investigates the mechanical properties, surface integrity, and chemical configuration of PVD-coated high-speed steel (HSS) cutting tools, with a particular focus on titanium nitride (TiN) and titanium aluminium nitride (TiAlN) coatings. A range of characterisation methodologies were employed to examine the impact
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This study investigates the mechanical properties, surface integrity, and chemical configuration of PVD-coated high-speed steel (HSS) cutting tools, with a particular focus on titanium nitride (TiN) and titanium aluminium nitride (TiAlN) coatings. A range of characterisation methodologies were employed to examine the impact of pre-coating surface conditions on the resulting coatings. This impact includes the effects of gas bubble production and unequal distribution of elements, which are two unwanted occurrences. Notwithstanding these difficulties, coatings applied on surfaces that were highly polished exhibited more consistency in their mechanical and elemental characteristics, with a thickness ranging from 2 to 4 µm. The study of mechanical characteristics confirms a significant increase in hardness, from an initial value of roughly 1000 HV0.5 for untreated tools to 1300 HV0.5 for tools with physical vapour deposition (PVD) coatings. Although PVD coatings produced on an industrial scale might not exceed the quality of coatings manufactured in a laboratory, they do offer substantial enhancements in terms of hardness. This study highlights the significant importance of thorough surface preparation in achieving enhanced coating performance, hence contributing to the efforts to prolong the lifespan of tools and enhance their performance even under demanding operational circumstances.
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(This article belongs to the Section Crystalline Metals and Alloys)
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Cobalt and Iron Cyano Benzene Bis(Dithiolene) Complexes
by
António G. Costa, Gonçalo Lopes, João F. G. Rodrigues, Isabel C. Santos, Dulce Simão, Elsa B. Lopes, Laura C. J. Pereira, Nolwenn Le Breton, Sylvie Choua, Stéphane A. Baudron, Manuel Almeida and Sandra Rabaça
Crystals 2024, 14(5), 469; https://doi.org/10.3390/cryst14050469 - 17 May 2024
Abstract
New iron and cobalt bis(dithiolene) complexes [M(3cbdt)2] (3cbdt = 3-cyanobenzene-1,2-dithiolate) were prepared as tetraphenylphosphonium (Ph4P+) salts for Fe in the monoanionic state and for Co in both the dianionic and monoanionic states: (Ph4P)2[Fe(III)(3cbdt)
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New iron and cobalt bis(dithiolene) complexes [M(3cbdt)2] (3cbdt = 3-cyanobenzene-1,2-dithiolate) were prepared as tetraphenylphosphonium (Ph4P+) salts for Fe in the monoanionic state and for Co in both the dianionic and monoanionic states: (Ph4P)2[Fe(III)(3cbdt)2]2 (1); (Ph4P)2[Co(III)(3cbdt)2]2 (2); (Ph4P)2[Co(II)(3cbdt)2] (3). These compounds were characterized by single-crystal X-ray diffraction, cyclic voltammetry, EPR, and static magnetic susceptibility. Their properties are discussed in comparison with the corresponding complexes based on the isomer ligand 4-cyanobenzene-1,2-dithiolate (4cbdt) and 4,5-cyanobenzene-1,2-dithiolate (dcbdt), previously described by us. The Fe(III) and the Co(III) compounds (1 and 2) are isostructural, crystallizing in the triclinic space group, with cis [M(III)(3cbdt)2] complexes dimerized in a trans fashion, and the transition metal (M = Fe, Co) has a distorted 4+1 square pyramidal coordination geometry. The Co(II) compound (3) crystallizes in the triclinic space group, with the unit cell containing one cis and three trans inequivalent [Co(II)(3cbdt)2] complexes with the transition metal (Co) and having a square planar coordination geometry. The Fe(III) complex (1) is EPR-silent, and the static magnetic susceptibility shows a temperature dependence typical of dimers of antiferromagnetically coupled S = 3/2 spins with −J/kB = 233.6 K and g = 1.8. Static magnetic susceptibility measurements of compound (3) show that this Co(II) complex is paramagnetic, corresponding to an S = ½ state with g = 2, in agreement with EPR spectra showing in solid state a hyperfine structure typical of the I(59Co) = 7/2. Static susceptibility measurements of Co(III) complex (2) showed an increase in the paramagnetic susceptibility upon warming above 100 K, which is consistent with strong AFM coupling between dimerized S = 1 units with a constant −J/kB ~1286 K.
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(This article belongs to the Section Inorganic Crystalline Materials)
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Low Temperature Raman Spectroscopy of Tetrahydrofuran: Phonon Spectra Compared to Matrix Isolation Spectra in Air
by
Vlasta Mohaček-Grošev
Crystals 2024, 14(5), 468; https://doi.org/10.3390/cryst14050468 - 16 May 2024
Abstract
The conformation of tetrahydrofuran (THF) molecules in vapor has been the subject of considerable computational and experimental studies, the most recent by Park and Kwon stated that the difference between the most stable, twisted C2 conformer and the bent Cs conformer
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The conformation of tetrahydrofuran (THF) molecules in vapor has been the subject of considerable computational and experimental studies, the most recent by Park and Kwon stated that the difference between the most stable, twisted C2 conformer and the bent Cs conformer is 17 ± 15 cm−1. Because of low symmetry, all modes from both conformers are allowed in the Raman and infrared spectra. In 1982, Aleksanyan and Antipov observed the emergence of two Raman bands at 249 and 303 cm−1 at 20 K, while only one band at 293 cm−1 was present in solid THF at 142. They assigned the 249 cm−1 band to the restricted pseudorotational motion of THF in the solid state, because on heating, the band diminishes and is too weak to be observed near melting point (at 142 K). Cadioli et al. reported a study of the vibrational spectrum of tetrahydrofuran, giving a complete assignment of all bands including those present in the low-temperature Raman spectrum at 85 K and infrared bands observed at 90 K. They assigned the band at 242 cm−1 in the Raman spectrum at 85 K as an overtone of the lowest normal mode (pseudorotational mode), while the 299 cm−1 band in the same spectrum was assigned as a radial mode. In the following, low-temperature Raman spectra of solid THF together with the Raman matrix isolated spectrum of THF in air will be presented and compared to published data. Our results indicate that the band observed at 245 cm−1 at 10 K is too strong to be assigned as an overtone, since its intensity is of the same magnitude as the 299 cm−1 band.
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(This article belongs to the Section Organic Crystalline Materials)
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Open AccessArticle
First-Principles Calculations of P-B Co-Doped Cluster N-Type Diamond
by
Huaqing Lan, Sheng Yang, Wen Yang, Maoyun Di, Hongxing Wang, Yuming Tian and Kaiyue Wang
Crystals 2024, 14(5), 467; https://doi.org/10.3390/cryst14050467 - 16 May 2024
Abstract
To achieve n-type doping in diamond, extensive investigations employing first principles have been conducted on various models of phosphorus doping and boron–phosphorus co-doping. The primary focus of this study is to comprehensively analyze the formation energy, band structure, density of states, and ionization
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To achieve n-type doping in diamond, extensive investigations employing first principles have been conducted on various models of phosphorus doping and boron–phosphorus co-doping. The primary focus of this study is to comprehensively analyze the formation energy, band structure, density of states, and ionization energy of these structures. It is observed that within a diamond structure solely composed of phosphorus atoms, the formation energy of an individual carbon atom is excessively high. However, the P-V complex substitutes 2 of the 216 carbon atoms, leading to the transformation of diamond from an insulator to a p-type semiconductor. Upon examining the P-B co-doped structure, it is revealed that the doped impurities exhibit a tendency to form more stable cluster configurations. As the separation between the individually doped atoms and the cluster impurity structure increases, the overall stability of the structure diminishes, consequently resulting in an elevation of the ionization energy. Examination of the electronic density of states indicates that the contribution of B atoms to the impurity level is negligible in the case of P-B doping.
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(This article belongs to the Section Crystal Engineering)
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Open AccessFeature PaperReview
Reversible Crosslinking of LC-Materials by Gel-Formation
by
Rudolf Zentel
Crystals 2024, 14(5), 466; https://doi.org/10.3390/cryst14050466 - 16 May 2024
Abstract
The topic of this review is the physical gelling of liquid crystalline (LC) phases. It allows the combination of order and mobility of the LC-phase with macroscopic stability, which makes it a soft material. Thus, the gelled LCs acquire properties of LC-elastomers without
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The topic of this review is the physical gelling of liquid crystalline (LC) phases. It allows the combination of order and mobility of the LC-phase with macroscopic stability, which makes it a soft material. Thus, the gelled LCs acquire properties of LC-elastomers without the need for complicated chemistry to allow polymerization and crosslinking. But, instead, an LC-material (either a pure compound or a mixture) can be mixed with a few percent of a gel-forming agent, which self-assembles into long fibers that span the volume of the gel and make it a soft-solid. The use of azo-containing gel-forming agents thereby allows us to make gelation not only thermo-responsive, but also photo-responsive (trans-cis isomerization). This review discusses the micro-morphology of the gelled LCs and their influence on the mechanical properties and the switching in external electric fields. In addition, the potential of reversibility is discussed, which is not only interesting for recycling purposes, but also offers a route to inscribe a complex director pattern into the gelled liquid crystal.
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(This article belongs to the Special Issue Liquid Crystal Materials and Devices)
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Open AccessArticle
Microstructural Optimization of Sn-58Bi Low-Temperature Solder Fabricated by Intense Pulsed Light (IPL) Irradiation
by
Hyeri Go, Taejoon Noh, Seung-Boo Jung and Yoonchul Sohn
Crystals 2024, 14(5), 465; https://doi.org/10.3390/cryst14050465 - 16 May 2024
Abstract
In this study, intense pulsed light (IPL) soldering was employed on Sn-58Bi solder pastes with two distinct particle sizes (T3: 25–45 μm and T9: 1–8 μm) to investigate the correlation between the solder microstructure and mechanical properties as a function of IPL irradiation
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In this study, intense pulsed light (IPL) soldering was employed on Sn-58Bi solder pastes with two distinct particle sizes (T3: 25–45 μm and T9: 1–8 μm) to investigate the correlation between the solder microstructure and mechanical properties as a function of IPL irradiation times. During IPL soldering, a gradual transition from an immature to a refined to a coarsened microstructure was observed in the solder, impacting its mechanical strength (hardness), which initially exhibited a slight increase followed by a subsequent decrease. It is noted that hardness measurements taken during the immature stage may exhibit slight deviations from the Hall–Petch relationship. Experimental findings revealed that as the number of IPL irradiation sessions increased, solder particles progressively coalesced, forming a unified mass after 30 sessions. Subsequently, after 30–40 IPL sessions, notable voids were observed within the T3 solder, while fewer voids were detected at the T9-ENIG interface. Following IPL soldering, a thin layered structure of Ni3Sn4 intermetallic compound (IMC) was observed at the Sn-58Bi/ENIG interface. In contrast, reflow soldering resulted in the abundant formation of rod-shaped Ni3Sn4 IMCs not only at the reaction interface but also within the solder bulk, accompanied by the notable presence of a P-rich layer beneath the IMC.
Full article
(This article belongs to the Special Issue Welding and Joining of Metallic Materials: Microstructure and Mechanical Properties)
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