Crystal Research and Technology最新文献_第2页

Structural, Mechanical, Electronic, Optical, and Vibrational Properties of NiThSn: DFT Prediction NiThSn的结构、机械、电子、光学和振动性质：DFT预测

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-03-23 DOI: 10.1002/crat.70092

Mohammed Ouledali, Rabie Mezouar, Dejan Zagorac, Nadhira Bioud, Salah Daoud, Hamza Abbassa

{"title":"Structural, Mechanical, Electronic, Optical, and Vibrational Properties of NiThSn: DFT Prediction","authors":"Mohammed Ouledali, Rabie Mezouar, Dejan Zagorac, Nadhira Bioud, Salah Daoud, Hamza Abbassa","doi":"10.1002/crat.70092","DOIUrl":"https://doi.org/10.1002/crat.70092","url":null,"abstract":"<div>\u0000 \u0000 The present contribution aims to study the structural, mechanical, dynamic, electronic, optical, and vibrational properties of the NiThSn half-Heusler compound. We used the density functional theory (DFT) as implemented in the Wien2k software. Our data on the elastic constants indicate that the NiThSn compound is mechanically stable with a small elastic anisotropy. The derived electronic energy band structure reveals that the NiThSn half-Heusler compound exhibits semiconductor properties with small indirect band gap, with energies of ∼0.325 eV using the TB-mBJ functional and 0.294 eV using the PBE-GGA functional, respectively. Furthermore, we interpreted the optical properties, including both real and imaginary parts of the dielectric function as well as the absorption coefficient in the energy range from 0 to 14 eV. The phonon dispersion curve confirms the presence of dynamical stability of the NiThSn compound, with a band gap of ∼0.5 THz between the optical and acoustic branches regions. To the authors' knowledge, no data have been found in the literature on the electronic and optical properties of the NiThSn half-Heusler compound.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 3","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147568039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Sulfamethazine-Gentisic Acid Cocrystal with Enhanced Solubility: A Foundation for Topical Skin Drug Delivery Development 具有增强溶解度的磺胺乙嗪-龙胆酸共晶：局部皮肤给药发展的基础

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-03-23 DOI: 10.1002/crat.70077

Xiao-Chen Sun, Xin-Ru Zhu, Roudaina Elmidaoui, Zhen Wang, Tong-Tong Zhang, Han-Wen Zhang, Yu-Wei Song, Jin-Long Zhao, Zhi-Yi Sun

{"title":"Sulfamethazine-Gentisic Acid Cocrystal with Enhanced Solubility: A Foundation for Topical Skin Drug Delivery Development","authors":"Xiao-Chen Sun, Xin-Ru Zhu, Roudaina Elmidaoui, Zhen Wang, Tong-Tong Zhang, Han-Wen Zhang, Yu-Wei Song, Jin-Long Zhao, Zhi-Yi Sun","doi":"10.1002/crat.70077","DOIUrl":"https://doi.org/10.1002/crat.70077","url":null,"abstract":"<div>\u0000 \u0000 Bacterial infections remain a global health challenge, exacerbated by the rise of antibiotic resistance and the poor physicochemical properties of many antimicrobial agents. Herein, a novel sulfamethazine (SMT)-gentisic acid (GA) cocrystal was reported, designed and synthesized via liquid-assisted grinding and solvent evaporation, leveraging crystal engineering to address SMT's low solubility. Single-crystal X-ray diffraction analysis confirmed the formation of a heterosynthon network via N-H···O and O-H···N hydrogen bonds, constructing a two-dimensional planar structure that extends into a 3D lattice. Spectroscopic and powder X-ray diffraction analyses validated the cocrystal's structural features, while Hirshfeld surface and density functional theory calculations revealed enhanced intermolecular interactions and reduced energy gaps compared to pure SMT, indicating improved reactivity. Functional characterization showed that the SMT-GA cocrystal exhibited higher solubility and dissolution rates in pH 4.0/6.8 buffers, attributed to the polar GA moiety modulating lattice polarity and disrupting SMT's hydrophobic aggregation. Antimicrobial evaluations revealed a significant reduction in minimum inhibitory concentration against E. coli and B. subtilis. The synergistic antibacterial effect was further confirmed by larger inhibition zones against E. coli and B. subtilis.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 3","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147568040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optimized Adhesives for Stable Seed Adhesion in High-Quality SiC Growth via PVT 在PVT高质量SiC生长中稳定种子粘附的优化粘合剂

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-03-17 DOI: 10.1002/crat.70088

Gi Uk Lee, Min Kyu Kang, Ye Jin Choi, Gyeong Jun Song, Na Kyeong Kim, Mi Seon Park, Kwang Hee Jung, Jung Gon Kim, Won Jae Lee

{"title":"Optimized Adhesives for Stable Seed Adhesion in High-Quality SiC Growth via PVT","authors":"Gi Uk Lee, Min Kyu Kang, Ye Jin Choi, Gyeong Jun Song, Na Kyeong Kim, Mi Seon Park, Kwang Hee Jung, Jung Gon Kim, Won Jae Lee","doi":"10.1002/crat.70088","DOIUrl":"https://doi.org/10.1002/crat.70088","url":null,"abstract":"<div>\u0000 \u0000 The stability of seed adhesion and the choice of adhesive materials significantly influence the quality and size of SiC crystals grown by the Physical Vapor Transport (PVT) method. We investigated two adhesive types of polymer-based and carbon-based comprehensively characterizing their physical properties and adhesion stability. X-ray photoelectron spectroscopy (XPS) and Raman scattering revealed that the polymer-based adhesive possessed a higher sp3 bonding fraction (34%) and greater amorphous carbon content (0.75) than the carbon-based counterpart (19% and 0.52%, respectively). Two-inch SiC ingots grown using seeds adhered with the polymer-based adhesive exhibited superior crystallinity, demonstrated by rocking curve full width at half maximum (FWHM) of 27 arcsec and folded transverse optic (FTO) band width of 4.7 cm−1, compared to 115 arcsec and 5.3 cm−1 for the carbon-based adhesive samples. In addition, defect densities were reduced by an order of magnitude, as confirmed by molten KOH etching. These findings underscore the critical role of adhesion stability, associated with higher sp3 bonding and amorphous carbon content, in enabling the growth of high-quality SiC crystals via the PVT method.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 3","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147566748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystallization Behavior of Calcium Oxalate in Silica Hydrogels Using a Single Diffusion Technique 利用单扩散技术研究草酸钙在二氧化硅凝胶中的结晶行为

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-03-17 DOI: 10.1002/crat.70084

Gopichand Mallam, Neethi Murali, Marina Tsianou

{"title":"Crystallization Behavior of Calcium Oxalate in Silica Hydrogels Using a Single Diffusion Technique","authors":"Gopichand Mallam, Neethi Murali, Marina Tsianou","doi":"10.1002/crat.70084","DOIUrl":"https://doi.org/10.1002/crat.70084","url":null,"abstract":"<div>\u0000 \u0000 The deposition of inorganic biominerals such as Calcium Oxalate (CaOx) typically takes place in gel-like extracellular matrix environments composed of organic macromolecules, leading to complex aggregated morphologies. In the kidney, crystal aggregation in renal tubules and attachment to epithelial cells are major contributors to urinary stone retention in stone formers. In this study, silica hydrogels were employed as an in vitro crystallization medium to predominantly grow Calcium Oxalate Monohydrate (COM) and to investigate its aggregation behavior. A single diffusion technique was used to examine COM aggregation under conditions of excess oxalate ions relative to calcium. Beyond its relevance to kidney stone formation, druse-like COM morphologies, naturally occurring in plant systems, were successfully reproduced, demonstrating that silica hydrogels are suitable model media for studying biomineral formation. Calcium Oxalate Dihydrate (COD) crystals were observed at hydrogel locations of higher relative supersaturation, closer to the solution reservoir-gel interface. To further modulate calcium oxalate morphologies and better mimic biomineralization environments, a negatively charged polyelectrolyte, poly(sodium 4-styrenesulfonate) (PSS), was introduced as an additive. In the presence of PSS, COM crystals nucleated at higher relative oxalate concentrations within the hydrogel column and exhibited larger (100) crystal faces.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 3","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147566733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Integrated Experimental and Computational Study of a Novel Benzimidazolium Salt: Crystal Structure, Antiproliferative Activity on Human Cancer Cell Lines, DFT Analysis, VEGFR2 Molecular Docking and VEGFR2-Targeted Molecular Dynamics Simulations 新型苯并咪唑盐的晶体结构、对人类癌细胞的抗增殖活性、DFT分析、VEGFR2分子对接和VEGFR2靶向分子动力学模拟

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-03-13 DOI: 10.1002/crat.70085

Gulay Dilek

{"title":"Integrated Experimental and Computational Study of a Novel Benzimidazolium Salt: Crystal Structure, Antiproliferative Activity on Human Cancer Cell Lines, DFT Analysis, VEGFR2 Molecular Docking and VEGFR2-Targeted Molecular Dynamics Simulations","authors":"Gulay Dilek","doi":"10.1002/crat.70085","DOIUrl":"https://doi.org/10.1002/crat.70085","url":null,"abstract":"3-(3-Methoxybenzyl)-1-(3-methylbenzyl)-1H-benzo[d]imidazol-3-ium chloride (4) was synthesized and characterized by 1H NMR, 13C NMR, FT-IR, LC-MS/MS, and single-crystal X-ray diffraction. The single-crystal X-ray diffraction analysis revealed that compound 4 crystallizes in the triclinic P-1 space group, forming a planar benzimidazole core stabilized by hydrogen-bonding and π–π stacking interactions. Its cytotoxic activity was evaluated against breast (MCF-7), liver (HepG2), colon (DLD-1), lung (A549), and prostate (PC3) carcinoma cell lines, showing IC50 values ranging from 24.55 µM (MCF-7) to 64.25 µM (DLD-1). Density functional theory (DFT) and potential energy surface (PES) analyses identified four stable conformers, one being the most thermodynamically favorable. Molecular docking indicated favorable VEGFR2 binding (docking score: −8.5 kcal/mol), albeit lower than sorafenib (−12.0 kcal/mol). Frontier molecular orbital analysis revealed the highest occupied molecular orbital (HOMO) localization on the benzimidazole core, supporting nucleophilic potential, while the lowest unoccupied molecular orbital (LUMO) is mainly localized over the aromatic substituents, suggesting potential π–π stacking interactions. Molecular dynamics simulations showed that compound 4 maintains a stable binding conformation with limited fluctuations. Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) binding free energy calculations indicated energetically favorable complexes, with stabilization mainly driven by hydrophobic/van der Waals interactions, whereas sorafenib benefits more from electrostatic contributions.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 3","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/crat.70085","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147565655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mechanism of Polytype Transformation and Related Defect Formation Induced by Carbon Inclusions in 4H-SiC Crystal 碳包裹体诱导4H-SiC晶体多型转变及缺陷形成机理

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-03-13 DOI: 10.1002/crat.70087

Wenbin Zhang, Qinqin Shao, Yafei Kong, Can Cui, Xiaodong Pi, Deren Yang, Lingmao Xu

{"title":"Mechanism of Polytype Transformation and Related Defect Formation Induced by Carbon Inclusions in 4H-SiC Crystal","authors":"Wenbin Zhang, Qinqin Shao, Yafei Kong, Can Cui, Xiaodong Pi, Deren Yang, Lingmao Xu","doi":"10.1002/crat.70087","DOIUrl":"https://doi.org/10.1002/crat.70087","url":null,"abstract":"<div>\u0000 \u0000 In the mass production of 8-inch n-type 4H-SiC single crystals, polytype transformations and their associated defects severely degrade crystal quality and electrical performance. In this work, multi-scale characterization techniques were employed to systematically investigate the formation mechanisms of polytype transformations and their related defects. The results reveal that during the initial growth stage, carbon inclusions deposited at the seed crystal interface disrupt the steady-state step-flow growth mode and trigger abnormal reconstructions of the stacking sequence. This further leads to the formation of the secondary 6H-SiC polytype and induces localized distortions in the stress field, which act as nucleation sites for defects such as micropipes. Optimizing the growth process to effectively regulate the generation and transport of carbon sources is crucial for eliminating carbon inclusions and associated defects, thereby ensuring the stable production of high-quality 4H-SiC single crystals.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 3","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147565576","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Issue Information: Crystal Research and Technology 3'2026 发行信息：晶体研究与技术3'2026

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-03-09 DOI: 10.1002/crat.70086

引用次数: 0

Optimization of Ammonium Sulfate Crystallization Under the Action of Ammonium Sulfite Based on Response Surface Methodology 基于响应面法的亚硫酸铵作用下硫酸铵结晶优化

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-03-06 DOI: 10.1002/crat.70083

Jingyi Zhao, Bangfu Huang, Zhe Shi, Linjing Yang, Gaoyong Zi, Xinchao Fan, Changle Tian

{"title":"Optimization of Ammonium Sulfate Crystallization Under the Action of Ammonium Sulfite Based on Response Surface Methodology","authors":"Jingyi Zhao, Bangfu Huang, Zhe Shi, Linjing Yang, Gaoyong Zi, Xinchao Fan, Changle Tian","doi":"10.1002/crat.70083","DOIUrl":"https://doi.org/10.1002/crat.70083","url":null,"abstract":"<div>\u0000 \u0000 To investigate the effect of doped ammonium sulfite on the solubility, supersolubility, and crystallization of ammonium sulfate mother liquor, this paper measured solubility and supersolubility using the laser method. A regression model was constructed via response surface methodology (RSM) to research the mechanism and interaction of three factors—stirring rate, pH value, and oxidation rate—on ammonium sulfate crystallization. The study showed that the solubility of ammonium sulfate decreased as ammonium sulfite increased, attributed to the common-ion effect, salting-out, and weaker interactions between ammonium sulfate and water. Conversely, the mesostable zone width broadened with increased ammonium sulfite content, as sulfite reduced the solution's acidity. The influence of the factors on both crystallization amount and average particle size was: oxidation rate > stirring rate > pH value. The optimal combination was obtained at a stirring rate of 303 r·min−1, pH value of 6, and oxidation rate of 100%. Under these conditions, the theoretical crystallization amount was 30.268 g/100 mL H2O, with an average particle size of 1.475 mm.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 3","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147563724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ultra-Wide Mid-Infrared Supercontinuum Generation in As2S3 Hexagonal-Core Photonic Crystal Fiber As2S3六芯光子晶体光纤超宽中红外超连续谱的产生

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-02-24 DOI: 10.1002/crat.70082

Trong Dang Van, Khoa Dinh Xuan, Quang Nguyen Hong, Ben Chu Van, Lanh Chu Van

引用次数: 0

Crystallization Behavior of Synthesized CaO-Al2O3-Sc2O3 Rare Earth-Containing Slag 合成CaO-Al2O3-Sc2O3稀土渣的结晶行为

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-02-24 DOI: 10.1002/crat.70080

Lei Zhu, Junbo Ba, Fei Wang, Bin Yang, Baoqiang Xu

{"title":"Crystallization Behavior of Synthesized CaO-Al2O3-Sc2O3 Rare Earth-Containing Slag","authors":"Lei Zhu, Junbo Ba, Fei Wang, Bin Yang, Baoqiang Xu","doi":"10.1002/crat.70080","DOIUrl":"https://doi.org/10.1002/crat.70080","url":null,"abstract":"<div>\u0000 \u0000 This study investigates the crystallization behavior of CaO-Al2O3-Sc2O3 ternary synthetic slags to determine the effects of Sc2O3 content (4–14 wt.%) and CaO/Al2O3 ratios (0.54–1.32) on crystal formation. High-temperature thermodynamic experiments, combined with scanning electron microscopy (SEM) and energy-dispersive spectroscopy (EDS), were employed to analyze the crystallization kinetics of Sc2O3 and CaSc2O4 in isothermal and non-isothermal processes using the Johnson-Mehl-Avrami-Kolmogorov (JMAK) theory. In situ observations via high-temperature confocal laser scanning microscopy (HT-CLSM) within 1173–1873 K revealed that increasing the CaO/Al2O3 ratio (at fixed 14 wt.% Sc2O3) or elevating Sc2O3 content (at CaO/Al2O3 = 1.32) significantly enhanced Sc2O3 crystallization. The area fraction of the Sc2O3 phase reached up to 27.5% under optimal conditions (cooling rate = 1 K/min, holding time = 60 min, CaO/Al2O3 = 1.34, Sc2O3 content = 14 wt.%). Slower cooling rates and prolonged holding times further promoted crystalline phase formation. HT-CLSM analysis identified distinct phase transitions: amorphous Sc2O3 nucleation initiated at 1819 K, while CaSc2O4 crystallization began at 1699 K and reached completion at 1618 K. These findings provide critical insights into optimizing slag systems for efficient scandium recovery.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147568537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0