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Crystals, Volume 15, Issue 5

2025 May - 106 articles

Cover Story: This paper presents a self-supervised learning framework for the classification of crystal symmetries, extinction groups, and space groups in powder X-ray diffraction (PXRD) patterns. By training on simulated data with physically motivated PXRD variations (dubbed augmentations), the model learns representations invariant to experimental distortions (e.g., zero point, profile shape, etc.). Drawing on recent advances in contrastive learning, it improves robustness to real-world noise and domain shift. The approach offers a promising path toward improved generalizable, automated crystallographic analysis and sets the stage for models to achieve end-to-end structure solution based on powder diffraction data. View this paper
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Articles (106)

  • Article
  • Open Access
988 Views
11 Pages

Transformation Mechanism of Undercooled Austenite and Deformation Behavior of a 1.2 GPa High-Strength Medium Mn Steel

  • Ying Dong,
  • Jiachen Xu,
  • Lingming Meng,
  • Qinghao Miao,
  • Haobo Cui,
  • Jiaxin Chen,
  • Yu Du,
  • Tao Liu,
  • Qingdong Feng and
  • Chengjun Zhu

21 May 2025

In this study, the phase transformation mechanism during the decomposition of undercooled austenite and its effect on the deformation behavior of a high-strength medium Mn steel were studied. The results indicate that the austenite formation during h...

  • Article
  • Open Access
1,156 Views
24 Pages

Formation Mechanism and Gemological Characteristics of “Yellow-Skinned” Nanhong Agate in Northeastern Yunnan, China: Evidence from Mineralogy and Geochemistry

  • Qiuyun Song,
  • Shitao Zhang,
  • Wenzhou Pu,
  • Liurunxuan Chen,
  • Ruohan Zuo,
  • Xianchao Chen,
  • Dai Zhang and
  • Wenlian Liu

21 May 2025

The “yellow-skinned” Nanhong agate represents a unique variety of Nanhong agate found in northeastern Yunnan, China, and it is highly valued for its distinctive yellow exterior and clear red–yellow interface. Owing to the limited re...

  • Article
  • Open Access
1,107 Views
13 Pages

21 May 2025

In this paper, we report on the growth and characterization of high doping concentration (2.1 at%) ytterbium (Yb) doped lithium niobate (Yb:LiNbO3) crystal. By using a slightly modified Czochralski method, we have successfully grown a usable size (2...

  • Article
  • Open Access
1,036 Views
11 Pages

Dilute Paramagnetism and Non-Trivial Topology in Quasicrystal Approximant Fe4Al13

  • Keenan E. Avers,
  • Jarryd A. Horn,
  • Ram Kumar,
  • Shanta R. Saha,
  • Peter Zavalij,
  • Yuanfeng Xu,
  • Bogdan Andrei Bernevig and
  • Johnpierre Paglione

21 May 2025

A very fundamental property of both weakly and strongly interacting materials is the nature of their magnetic response. In this work, we detail the growth of crystals of the quasicrystal approximant Fe4Al13 with an Al flux solvent method. We characte...

  • Article
  • Open Access
1,042 Views
16 Pages

21 May 2025

The growth velocity of the crystal–melt interface during solidification is one of the important parameters that determine the crystal growth morphology. However, both experimental investigations and theoretical calculations are time-consuming a...

  • Article
  • Open Access
903 Views
17 Pages

21 May 2025

This study pioneers the development of a synergistic Ag-doped molecularly imprinted TiO2 photocatalyst (MIP-Ag-TiO2) through a multi-strategy engineering approach, integrating molecular imprinting technology with plasmonic metal modification via a pr...

  • Article
  • Open Access
1 Citations
928 Views
13 Pages

20 May 2025

Composite-to-metal interference-fit is widely used in the aerospace field, where the problem of the damage and failure of composite materials is particularly critical. A numerical study was conducted on the damage and failure of carbon fiber composit...

  • Article
  • Open Access
2 Citations
817 Views
14 Pages

Co0.85Bi0.15Fe1.9X0.1O4 (X = Ce4+, Sm3+, Ho3+, and Er3+) Nanoparticles with Selective Anticancer Activity: A Structural and Morphological Approach

  • Liza Saher,
  • Adel Benali,
  • Saoussen Haddad,
  • Essebti Dhahri,
  • Manuel P. F. Graça,
  • Benilde F. O. Costa,
  • Luisa A. Helguero and
  • Artur M. S. Silva

20 May 2025

In this work, we synthesized the Co0.85Bi0.15Fe1.9X0.1O4 (X = Ce3+, Sm3+, Ho3+, and Er3+) nanoparticles via the auto-combustion method. The cell viability against two breast cancer cells (MDA-MB-231 and T-47D cells) and the PC3 prostate cancer cells...

  • Article
  • Open Access
801 Views
10 Pages

19 May 2025

The full chemical shift tensor of 207Pb (spin I=1/2) in the natural mineral crocoite, PbCrO4, has been determined using single-crystal NMR spectroscopy at room temperature. The eigenvalues of the tensor in its principal axes system are δ11=&min...

  • Article
  • Open Access
922 Views
16 Pages

19 May 2025

Titanium carbonitride (Ti(C,N))-based ceramics are widely utilized in mechanical machining, aerospace, and electronics, particularly in cutting tools and wear-resistant components. Two single-phase solid solution powders, non-high-entropy (Ti0.83,W0....

  • Article
  • Open Access
2 Citations
1,527 Views
19 Pages

18 May 2025

In the recycling of semiconductor materials like Bi2Te3 or CdTe, TeO2 may form as a by-product that can be directly reduced to recover metallic Te. The hydrogen reduction of TeO2 offers an eco-friendly alternative to conventional carbothermic reducti...

  • Article
  • Open Access
907 Views
17 Pages

Numerical Simulation of the Effect of APCVD Reactor Tilted Ceiling Height on Silicon Epitaxial Layer Thickness Uniformity

  • Ba-Phuoc Le,
  • Jyh-Chen Chen,
  • Chieh Hu,
  • Wei-Jie Lin,
  • Chun-Chin Tu and
  • Liang-Chin Chen

18 May 2025

As the linewidth of semiconductor nanostructures continues to decrease, the criteria for acceptable surface homogeneity of silicon (Si) epi-films are becoming increasingly stringent. To address this challenge, the effect of different tilted ceiling h...

  • Article
  • Open Access
762 Views
13 Pages

Influence of Yttria Nanoclusters on the Void Nucleation in BCC Iron During Multi-Axial Tensile Deformation: A Molecular Dynamics Simulation

  • Zhenyu Wei,
  • Yongjie Sun,
  • Yeshang Hu,
  • Lei Peng,
  • Jingyi Shi,
  • Yifan Shi,
  • Shangming Chen and
  • Yiyi Ma

18 May 2025

Oxide dispersion-strengthened (ODS) steels are among the most promising candidate structural materials for fusion and Generation-IV (Gen-IV) fission reactors, but the ductility of ODS steels is inferior to its strength properties. Therefore, we inves...

  • Article
  • Open Access
2,073 Views
15 Pages

17 May 2025

Nowadays, some amorphous and microcrystalline solid-state electrolytes (SSEs) with dual anions have attained high ionic conductivity and good compatibility with electrodes in all-solid-state lithium-ion batteries (ASSLIBs). In this work, crystalline...

  • Article
  • Open Access
1 Citations
2,002 Views
28 Pages

Tailoring the Luminescence Properties of Strontium Aluminate Phosphors for Unique Smartphone Detectable Optical Tags

  • Virginija Vitola,
  • Milena Dile,
  • Katrina Krizmane,
  • Ernests Einbergs,
  • Tinko Eftimov,
  • Kristian Nikolov and
  • Samia Fouzar

17 May 2025

In this work, a precursor-driven tailoring of strontium aluminate phosphors doped with Eu2+ and Dy3+ to generate unique, batch-specific luminescent signatures suitable for smartphone-detectable anti-counterfeiting tags was developed. A microwave-assi...

  • Article
  • Open Access
832 Views
13 Pages

16 May 2025

A straightforward and economical engraving diode laser with a 455 ±5 nm visible wavelength was employed for the first time in a pulsed laser fragmentation in liquid (PLFL) technique coupled simultaneously with a chemical reduction method to sy...

  • Article
  • Open Access
1 Citations
1,900 Views
10 Pages

16 May 2025

For solution growth of 6-inch 4H-SiC bulk crystals, the surface step morphology of the crystals grown on Si-face, C-face and (101¯2¯) plane was systematically characterized by laser confocal microscopy. The 2D-nucleation and step-bunching w...

  • Article
  • Open Access
1 Citations
888 Views
15 Pages

16 May 2025

The morphotropic phase boundary (MPB) with multiphase coexistence serves as a critical region for piezoelectric materials, but the individual contributions of various microscopic mechanisms to the overall electromechanical response remains a challeng...

  • Article
  • Open Access
2 Citations
3,963 Views
20 Pages

Eco-Friendly Synthesis of ZnO Nanoparticles from Natural Agave, Chiku, and Soursop Extracts: A Sustainable Approach to Antibacterial Applications

  • G. Mustafa Channa,
  • Jackeline Iturbe-Ek,
  • Alan O. Sustaita,
  • Dulce V. Melo-Maximo,
  • Atiya Bhatti,
  • Juan Esparza-Sanchez,
  • Diego E. Navarro-Lopez,
  • Edgar R. Lopez-Mena,
  • Angelica Lizeth Sanchez-Lopez and
  • Luis Marcelo Lozano

16 May 2025

Traditional methods of synthesizing nanoparticles often rely on physical and chemical processes using synthetic hazardous chemicals. In contrast, the rise in green chemistry emphasizes using bioactive compounds from plants for the eco-friendly synthe...

  • Article
  • Open Access
2,966 Views
24 Pages

The Influence of Annealing Temperature on the Microstructure and Performance of Cold-Rolled High-Conductivity and High-Strength Steel

  • Shuhai Ge,
  • Xiaolong Zhao,
  • Weilian Zhou,
  • Xueming Xu,
  • Xingchang Tang,
  • Junqiang Ren,
  • Jiahe Zhang and
  • Yaoxian Yi

16 May 2025

Low-carbon micro-alloyed steel has become a wire material with great potential for further development due to its excellent comprehensive performance; however, there is still a lack of insight into the evolution of its electrical conductivity during...

  • Article
  • Open Access
1 Citations
1,313 Views
22 Pages

16 May 2025

This study facilitates the data-driven design of novel cast TiAl alloys by systematically investigating the critical elements and their interactions affecting room-temperature (RT) tensile properties by the machine learning method based on SHAP analy...

  • Review
  • Open Access
2 Citations
2,338 Views
26 Pages

Research Progress on the Application of Carbon-Based Materials in Electrocatalytic CO2 Reduction Reaction

  • Xinyuan Yang,
  • Guifan Gong,
  • Aoxiang Yin,
  • Runyao Han,
  • Jirong Yao,
  • Zimeng Liu,
  • Hui Ming and
  • Mei Wu

15 May 2025

The conversion of CO2 into high-value-added chemicals and fuels using electricity generated from renewable energy sources is one of the most promising methods to reduce the dependence of human society on fossil fuels and to alleviate environmental pr...

  • Article
  • Open Access
1,111 Views
28 Pages

Biological Control of Ca-Carbonate Crystal Microstructure and Texture: Adapting Crystal Morphology, Orientation, and Arrangement to Biomaterial Function

  • Anna Sancho Vaquer,
  • Erika Griesshaber,
  • Juan Diego Castro-Claros,
  • Carmen Salas,
  • Xiaofei Yin,
  • Antonio G. Checa and
  • Wolfgang W. Schmahl

15 May 2025

The mineralized cover of chiton (Polyplacophora) soft tissue consists of aragonite, developed as shell-plates, girdle-scales, and girdle-spicules. This study characterizes crystallographic aspects of the girdle-spicules of the species Ischnochiton ri...

  • Article
  • Open Access
1,138 Views
20 Pages

15 May 2025

The emergence of artificial neural networks and the widespread application of process analytical technology (PAT) have founded a robust foundation for neural network applications in crystallization research. This study investigated benzophenone antis...

  • Article
  • Open Access
1 Citations
1,408 Views
16 Pages

Synthesis and Characterization of MgO-ZrO2 Heterostructure: Optical, Mechanical and Electrical Properties

  • Tabasum Huma,
  • Nadimullah Hakimi,
  • Muhammad Anwar ul haq,
  • Tanzeel Huma,
  • Lei Xu and
  • Xinkun Zhu

15 May 2025

The synthesis and characterization of MgO-ZrO2 heterostructures are examined in this work. To promote the creation of nanowires, the Si substrate is first covered with a catalyst layer of various Au thicknesses. Sputtering is used to achieve this dep...

  • Article
  • Open Access
2 Citations
3,208 Views
22 Pages

Structural, Mechanical, and Tribological Properties of Molybdenum-Doped Diamond-like Carbon Films

  • Hassan Zhairabany,
  • Hesam Khaksar,
  • Edgars Vanags,
  • Krisjanis Smits,
  • Anatolijs Sarakovskis and
  • Liutauras Marcinauskas

15 May 2025

Non-hydrogenated diamond-like carbon (DLC) films and molybdenum-doped diamond-like carbon (Mo-DLC) films were deposited by direct current magnetron sputtering. The formation was carried out on Si (100) wafers. The influence of molybdenum concentratio...

  • Article
  • Open Access
1 Citations
1,158 Views
12 Pages

Design of Multifunctional Polarization Waveplates Based on Thermal Phase-Change Metasurfaces

  • Bo Cheng,
  • Yuxiao Zou,
  • Zihui Ge,
  • Longfeng Lv,
  • Taohua Liang,
  • Kunpeng Zhai and
  • Guofeng Song

14 May 2025

The switching function of traditional waveplates necessitates mechanical replacement or the superimposition of multiple waveplates, which gives rise to a complex system and a large volume. We have devised a multifunctional micro-waveplate based on th...

  • Article
  • Open Access
1,163 Views
12 Pages

14 May 2025

In this study, a rare 3.49-carat yellow diamond was analyzed to reconstruct the geological processes that led to its distinctive form. The diamond exhibits growth and dissolution features, indicating a complex history. To preserve the sample’s...

  • Article
  • Open Access
2 Citations
2,706 Views
14 Pages

CO2 Absorption on Cu-Doped Graphene, a DFT Study

  • Juan Oseas López Fuentes,
  • Roxana Mitzayé del Castillo Vázquez and
  • Juan Manuel Ramirez-de-Arellano

14 May 2025

We studied the interaction between a Cu-doped graphene layer and a CO2 molecule, using DFT, ab initio calculations, and the pseudopotential formalism. We used the Quantum ESPRESSO code package, with the PBE XC functional expression and the semiempiri...

  • Article
  • Open Access
1,293 Views
15 Pages

First-Principles Investigation of the Effect of Vacancy Defects and Carbon Impurities on Thermal Conductivity of Uranium Mononitride (UN)

  • Yulin Lan,
  • Tianhao Rui,
  • Zhuangzhuang Ma,
  • Linyuan Lu,
  • Yunhao Wang,
  • Yang Yu,
  • Mingxuan Deng,
  • Tianxing Lan,
  • Zhekang Zhao and
  • Haibin Zhang
  • + 2 authors

14 May 2025

Uranium mononitride (UN) is a promising nuclear fuel with a high melting point, high thermal conductivity, and low coefficient of thermal expansion. Theoretical studies of UN can provide insights on its thermal transport mechanism, which is of great...

  • Article
  • Open Access
1 Citations
909 Views
24 Pages

Influence of Homogenization Heat Treatments on the Mechanical, Structural, Biodegradation, and Cavitation Behavior of Some Alloys in the ZnMg(Fe) System

  • Brandușa Ghiban,
  • Ilare Bordeasu,
  • Aurora Antoniac,
  • Iulian Antoniac,
  • Cristina Maria Gheorghe,
  • Dorin Bordeasu,
  • Lavinia Madalina Micu,
  • Cristian Ghera,
  • Laura Cornelia Salcianu and
  • Anca Maria Fratila
  • + 2 authors

14 May 2025

This paper presents the biodegradation and cavitational erosion behavior of new zinc alloys in the ZnMgFe system. The alloys were heat-treated through homogenization at 300 °C and 400 °C, with maintenance times of 5 and 10 h each. The experim...

  • Article
  • Open Access
9 Citations
1,723 Views
22 Pages

13 May 2025

This study investigates the influence of calcination temperature on the structural, morphological, and optical properties of Cd0.6Mg0.2Cu0.2Fe2O4 spinel ferrites synthesized via the sol–gel method. By varying the calcination temperatures (950 &...

  • Article
  • Open Access
1 Citations
994 Views
12 Pages

Comprehensive Study of Electrolytic Plasma Nitriding of Austenitic Stainless Steels

  • Bauyrzhan Rakhadilov,
  • Zarina Satbayeva,
  • Almasbek Maulit,
  • Rauan Kozhanova,
  • Rinat Kurmangaliyev and
  • Anuar Rustemov

13 May 2025

The study investigates the spectral, structural, and phase changes occurring in austenitic steel 12Kh18N10T during cathodic electrolytic plasma nitriding (EPN) in a Na2CO3–CO(NH2)2–NH4Cl electrolyte at 550 °C for 10 min. Emission spec...

  • Article
  • Open Access
1,008 Views
15 Pages

12 May 2025

The B-factor or temperature factor is one of the most important parameters in addition to the atomic coordinates, and which is refined during the determination of the protein structure and stored in the Protein Data Bank. It reflects the uncertainty...

  • Article
  • Open Access
771 Views
15 Pages

Preparation of CuO-Bi2O3-MgO/SiO2 Spherical Catalyst and Its Formaldehyde Acetylenation Performance

  • Xiang-Yu Wang,
  • Gang Guan,
  • Hao Tao,
  • Jun-Jian Su,
  • Ping Luo,
  • Feng-Yun Ma and
  • Xiao-Ding Li

12 May 2025

A spherical CuO-Bi2O3-MgO/SiO2 catalyst was prepared using the coprecipitation-gel method. The study investigated the influence of the MgO/SiO2 ratio on the catalyst structure and the activity of the catalyst in the preparation of 1,4-butanediol from...

  • Article
  • Open Access
1,418 Views
26 Pages

12 May 2025

Discontinuous dynamic recrystallization is a critical microstructural evolution mechanism during high-temperature deformation, influencing material properties significantly. This study develops a two-dimensional phase-field model to predict steady-st...

  • Article
  • Open Access
4 Citations
1,971 Views
18 Pages

Machine-Learning-Driven Analysis of Wear Loss and Frictional Behavior in Magnesium Hybrid Composites

  • Barun Haldar,
  • Hillol Joardar,
  • Arpan Kumar Mondal,
  • Nashmi H. Alrasheedi,
  • Rashid Khan and
  • Murugesan P. Papathi

11 May 2025

The wear loss and frictional characteristics of magnesium-based hybrid composites reinforced with boron carbide (B4C) particles and graphite filler were the main subjects of the investigation. Key parameters, including reinforcement content (0–...

  • Article
  • Open Access
5 Citations
804 Views
14 Pages

Numerical Insights into Wide-Angle, Phase-Controlled Optical Absorption in a Single-Layer Vanadium Dioxide Structure

  • Abida Parveen,
  • Ahsan Irshad,
  • Deepika Tyagi,
  • Mehboob Alam,
  • Shakeel Ahmed,
  • Keyu Tao and
  • Zhengbiao Ouyang

10 May 2025

Vanadium dioxide (VO2) is a well-known phase-change material that exhibits a thermally driven insulator-to-metal transition (IMT) near 68 °C, leading to significant changes in its electrical and optical properties. This transition is governed by...

  • Article
  • Open Access
1 Citations
991 Views
15 Pages

Shape-Engineering and Mechanism Investigation of AgCl Microcrystals

  • Chunli Cai,
  • Qian Wang,
  • Changsheng Yin,
  • Xuhuan Li,
  • Rong Yang,
  • Xiaodong Shen and
  • Wenbo Xin

10 May 2025

AgCl microcrystals are used in visible light photocatalysis. However, their properties depend strongly on the morphology of the crystals and the degree of exposure of the crystal planes. Despite extensive research conducted on the synthesis of AgCl m...

  • Article
  • Open Access
1,221 Views
22 Pages

Inspection of Bulk Crystals for Quality Control in Crystal Growth: Assessment of High-Energy X-Ray Transmission Topography and Back-Reflection Topography Pinpointed for Physical Vapor Transport-Grown Aluminum Nitride

  • Roland Weingärtner,
  • Boris Epelbaum,
  • Andreas Lesnik,
  • Gleb Lukin,
  • Stephan Müller,
  • Leon Schiller,
  • Elke Meissner,
  • Matthias Weisser and
  • Sven Besendörfer

9 May 2025

A comprehensive X-ray topography analysis of two selected aluminum nitride (AlN) bulk crystals is presented. We compare surface inspection X-ray topography in back-reflection geometry with high-energy transmission topography in the Lang and Laue conf...

  • Article
  • Open Access
1,297 Views
16 Pages

9 May 2025

Protopanaxadiol-type ginsenosides, the major bioactive components of Panax ginseng, exhibit diverse pharmacological activities, but suffer from low oral bioavailability due to poor water solubility and membrane permeability. Enzymatic deglycosylation...

  • Article
  • Open Access
3 Citations
1,473 Views
15 Pages

9 May 2025

Superlattices are a distinctive class of artificial nanostructures formed by the periodic stacking of two or more materials. The high density of interfaces in these structures often gives rise to exotic physical properties. In the context of thermal...

  • Article
  • Open Access
1,097 Views
22 Pages

9 May 2025

In this paper, we conduct a detailed in silico study of the role of topological features in the electronic transport properties of all-carbon films. To create all-carbon film supercells, we used AA- and AB-stacked bilayer graphene, as well as (5,5),...

  • Article
  • Open Access
1 Citations
944 Views
15 Pages

8 May 2025

Based on the B-site modification strategy, excellent energy storage properties were achieved in this work by substituting Nb with Ta of the same valence in niobate-based glass ceramics. Ta substitution was found to lead to the transformation of cryst...

  • Article
  • Open Access
927 Views
13 Pages

Finding Crystal Orientations in Uniplanar Textures

  • Josef Simbrunner,
  • Fabian Gasser,
  • Sanjay John,
  • Ingo Salzmann and
  • Roland Resel

8 May 2025

The crystallization of molecular materials on isotropic substrates typically results in a so-called fiber or uniplanar texture that comprises crystallites that share a common fiber axis perpendicular to the substrate surface, but that are azimuthally...

  • Article
  • Open Access
1 Citations
1,219 Views
11 Pages

7 May 2025

Harnessing solar energy for photocatalytic water splitting and hydrogen fuel production necessitates the development of advanced photocatalysts with broad solar spectrum absorption and efficient electron-hole separation. In this study, we systematica...

  • Article
  • Open Access
822 Views
16 Pages

6 May 2025

In this study, nanoparticles with a monoclinic crystal structure of Gd0.85−yLayPO4:15%Eu were synthesized through a hydrothermal method. Initial investigations focused on the influence of the precursor on the resulting structure of LaPO4:1%Eu,...

  • Article
  • Open Access
3 Citations
1,127 Views
12 Pages

119Sn Element-Specific Phonon Density of States of BaSnO3

  • Alexey Rulev,
  • Hongxin Wang,
  • Selma Erat,
  • Murat Aycibin,
  • Daniel Rentsch,
  • Vladimir Pomjakushin,
  • Stephen P. Cramer,
  • Qianli Chen,
  • Nobumoto Nagasawa and
  • Artur Braun
  • + 1 author

5 May 2025

Vibration spectroscopy is routinely used in analytical chemistry for molecular speciation. Less common is its use in studying the dynamics of reaction and transport processes. A shortcoming of vibration spectroscopies is that they are not inherently...

  • Article
  • Open Access
3 Citations
2,488 Views
18 Pages

Effect of TiO2 Content on the Corrosion and Thermal Resistance of Plasma-Sprayed Al2O3-TiO2 Coatings

  • Viktorija Grigaitienė,
  • Liutauras Marcinauskas,
  • Airingas Šuopys,
  • Romualdas Kėželis and
  • Egidijus Griškonis

3 May 2025

Modern industrial systems and biomass-fired furnaces require surface treatments that can withstand aggressive chemical, thermal, and corrosive environments. This study investigates the corrosion and thermal resistance of plasma-sprayed Al2O3-TiO2 coa...

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Crystals - ISSN 2073-4352