Crystals最新文献_第5页

Synthesis and Crystal Structures of Two Crystalline Silicic Acids: Hydrated H-Apophyllite, H16Si16O40 • 8–10 H2O and H-Carletonite, H32Si64O144 两种结晶硅酸的合成与晶体结构：水合 H-Apophyllite, H16Si16O40 - 8-10 H2O 和 H-Carletonite, H32Si64O144

Crystals Pub Date : 2024-03-30 DOI: 10.3390/cryst14040326

Bernd Marler, I. Grosskreuz

{"title":"Synthesis and Crystal Structures of Two Crystalline Silicic Acids: Hydrated H-Apophyllite, H16Si16O40 • 8–10 H2O and H-Carletonite, H32Si64O144","authors":"Bernd Marler, I. Grosskreuz","doi":"10.3390/cryst14040326","DOIUrl":"https://doi.org/10.3390/cryst14040326","url":null,"abstract":"Hydrated H-Apophyllite (HH-Apo) and H-carletonite (H-Car) were synthesized at 0 °C by leaching an apophyllite and a carletonite single crystal in a large surplus of 1.2 molar hydrochloric acid. The XRD powder patterns of HH-Apo and H-Car were indexed with space group symmetries of P4/ncc and I4/mcm and lattice parameters of a = 8.4872(2) Å, c = 16.8684(8) Å and a = 13.8972(3) Å, c = 20.4677(21) Å, respectively. The crystal structures were solved based on model building of the structures of the precursors and a physico-chemical characterization. Rietveld structure refinements confirmed the structure models. HH-Apo and H-Car are among the very few crystalline silicic acids whose structures have been determined and confirmed based on a structure refinement. The structure of HH-Apo contains thin silicate monolayers that can be regarded as constructed by rings of interconnected [SiO3OH] tetrahedra which form a puckered silicate layer. A sheet of water molecules is intercalated between the silicate layers. There are no direct hydrogen bonds between the silanol groups, but there are hydrogen bonds of different strengths between the terminal O atoms of the silicate layers and the intercalated water molecules. The 1H MAS NMR spectrum presents a strong signal at 4.9 ppm related to the aforementioned bonds and interactions between the water molecules, as well as a small signal at 22.5 ppm corresponding to an extremely strong hydrogen bond with d(O… O) ≈ 2.2 Å. The structure of H-Car is free of structural water and consists exclusively of microporous silicate double-layers with 4-connected [SiO4] and 3-connected [SiO3OH] tetrahedra in a ratio of 1:1 and a thickness of 9.2 Å. Neighboring layers are connected to each other by medium–strong hydrogen bonds with O…O distances of 2.56 Å. The structure of HH-Apo decays within several hours while H-Car is stable. A topotactic condensation reaction applied to H-Car forms an irregularly condensed silicate which still contains the layers in a distorted form as building blocks.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"27 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140361791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhanced Strength–Ductility Synergy of Mg-Al-Sn-Ca Alloy via Composite Asymmetric Extrusion 通过非对称复合挤压增强镁铝锰钙合金的强度-延展性协同作用

Crystals Pub Date : 2024-03-30 DOI: 10.3390/cryst14040323

Xiwen Chen, Yuxuan Li, Zhi-Gang Li, Chao Wang, Hai Deng

引用次数: 0

Structural Study of N-(1,3-Benzothiazol-2-yl)-4-Halobenzenesulfonylhydrazides: Hirshfeld Surface Analysis and PIXEL Calculations N-(1,3-苯并噻唑-2-基)-4-卤苯磺酰肼的结构研究：Hirshfeld 表面分析和 PIXEL 计算

Crystals Pub Date : 2024-03-30 DOI: 10.3390/cryst14040330

Ligia R. Gomes, John Nicolson Low, A. Pinheiro, J. Wardell

{"title":"Structural Study of N-(1,3-Benzothiazol-2-yl)-4-Halobenzenesulfonylhydrazides: Hirshfeld Surface Analysis and PIXEL Calculations","authors":"Ligia R. Gomes, John Nicolson Low, A. Pinheiro, J. Wardell","doi":"10.3390/cryst14040330","DOIUrl":"https://doi.org/10.3390/cryst14040330","url":null,"abstract":"Hydrazonylsulfones such as Bt-NHNHSO2R and their iminotautomers have been studied as optical materials and for their biological potential. In this work, a structural study has been carried out on N-(1,3-benzothiazol-2-yl)-4-(halogenobenzenesulfonyl)-hydrazides (1: X = F, Cl, Br). For (1: X = F), single-crystal X-ray diffraction, Hirshfeld surface analysis, and PIXEL calculations were conducted, while in (1: X = Cl) and (1: X = Br), only single-crystal X-ray diffraction studies were successfully conducted due to the disordering of the solvent. Each compound crystallises with two independent but similar amino tautomers in the asymmetric units: compound (1: X = F) crystallises in the monoclinic P21/c, and the isostructural pair (X: 1 = Cl and Br) crystallises in the tetragonal P-421c space group. In the most stable motif of the supramolecular arrangement, the molecules of the asymmetric unit are connected by classical N–H(hydrazinyl)···N(thiazoyl) hydrogen bonds and several face-to-face, offset π···π interactions. This motif has a very powerful influence on the crystal structure due to its direct links with the other weaker motifs. Other significant intermolecular interactions found in the structure include N–H(hydrazonyl)···O(sulfonate) bonds. Analogous intermolecular interactions were found in similar compounds, leading to the conclusion that those interactions are the most important instabilizing the solid state of hydrazonylsulfones.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"32 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140364216","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Preference in the Type of Halogen Bonding Interactions within Co-Crystals of Anthraquinone with a Pair of Isosteric Perhalobenzenes 蒽醌与一对异甾族过卤苯共晶体中卤素键相互作用类型的偏好

Crystals Pub Date : 2024-03-30 DOI: 10.3390/cryst14040325

Eric Bosch, D. Unruh, Richard K. Brooks, H. Krueger, R. Groeneman

引用次数: 0

Growth of Spontaneous Nucleation AlN Crystals by Al-Base Alloy Evaporation in Nitrogen Atmosphere 在氮气环境中通过铝基合金蒸发生长自发成核 AlN 晶体

Crystals Pub Date : 2024-03-30 DOI: 10.3390/cryst14040331

Xiaochun Tao, Yongkuan Xu, Jianli Chen, Yonggui Yu, Xiaofang Qi, Wencheng Ma, Zhanggui Hu

{"title":"Growth of Spontaneous Nucleation AlN Crystals by Al-Base Alloy Evaporation in Nitrogen Atmosphere","authors":"Xiaochun Tao, Yongkuan Xu, Jianli Chen, Yonggui Yu, Xiaofang Qi, Wencheng Ma, Zhanggui Hu","doi":"10.3390/cryst14040331","DOIUrl":"https://doi.org/10.3390/cryst14040331","url":null,"abstract":"Aluminum nitride (AlN) crystals with areas ranging from 1 mm2 to 2 mm2 were successfully grown through spontaneous nucleation at 1700 °C using a modified vapor transport method. In this approach, Cu–Al alloy served as the source of aluminum (Al), and nitrogen (N2) was employed as the nitrogen source. The morphology and crystalline quality of the AlN crystals were characterized by a stereo microscope, Raman spectrometer, photoluminescence (PL) and secondary-ion mass spectrometry (SIMS). Deposited on the graphite lid, the as-grown AlN crystals exhibited both rectangular and hexagonal shapes, identified as m-plane and c-plane AlN, respectively, based on Raman spectroscopy. The full width half maximum (FWHM) values of E2 (high) for the rectangular and hexagonal grains were measured to be 6.00 cm−1 and 6.06 cm−1, respectively, indicating high crystalline quality. However, PL and SIMS analysis indicated the presence of impurities associated with oxygen in the crystals. This paper elucidates the growth mechanism of the modified vapor transport method and highlights the role of the Cu–Al alloy in sustaining reactions at lower temperatures. The addition of copper (Cu) not only facilitates sustainable reactions, but also provides a novel perspective for the growth of AlN single crystals.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"51 21","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140363092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optical and Optoelectrical Properties of Ternary Chalcogenide CuInS2/TiO2 Nanocomposite Prepared by Mechanochemical Synthesis 用机械化学合成法制备的三元钙钛矿 CuInS2/TiO2 纳米复合材料的光学和光电特性

Crystals Pub Date : 2024-03-30 DOI: 10.3390/cryst14040324

E. Dutková, M. Baláž, Jaroslav Kováč, N. Daneu, A. Kashimbetova, Jaroslav Briančin, Jaroslav Kováč, S. Kováčová, L. Čelko

{"title":"Optical and Optoelectrical Properties of Ternary Chalcogenide CuInS2/TiO2 Nanocomposite Prepared by Mechanochemical Synthesis","authors":"E. Dutková, M. Baláž, Jaroslav Kováč, N. Daneu, A. Kashimbetova, Jaroslav Briančin, Jaroslav Kováč, S. Kováčová, L. Čelko","doi":"10.3390/cryst14040324","DOIUrl":"https://doi.org/10.3390/cryst14040324","url":null,"abstract":"In this work, a nanocomposite consisting of ternary chalcogenide CuInS2 and TiO2 was prepared and its optical and optoelectrical properties were investigated. The CuInS2/TiO2 nanocomposite was produced via one-step mechanochemical synthesis and characterized from the crystal structure, microstructural, morphology, surface, optical, and optoelectrical properties viewpoints. X-ray diffraction confirmed the presence of both components, CuInS2 and TiO2, in the nanocomposite and revealed a partial transformation of anatase to rutile. The presence of both components in the samples was also proven by Raman spectroscopy. HRTEM confirmed the nanocrystalline character of the samples as crystallites ranging from around 10 nm and up to a few tens of nanometers were found. The presence of the agglomerated nanoparticles into larger grains was proven by SEM. The measured optical properties of CuInS2, TiO2, and CuInS2/TiO2 nanocomposites demonstrate optical bandgaps of ~1.62 eV for CuInS2 and 3.26 eV for TiO2. The measurement of the optoelectrical properties showed that the presence of TiO2 in the CuInS2/TiO2 nanocomposite increased its conductivity and modified the photosensitivity depending on the ratio of the components. This study has demonstrated the possibility of preparing a CuInS2/TiO2 nanocomposite material with promising applications in optoelectronics in the visible region in an eco-friendly manner.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"38 15","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140362108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal Plasticity Modeling to Capture Microstructural Variations in Cold-Sprayed Materials 晶体塑性建模捕捉冷喷材料的微观结构变化

Crystals Pub Date : 2024-03-30 DOI: 10.3390/cryst14040329

Aulora Williams, YubRaj Paudel, S. Mujahid, Marc Pepi, Peter Czech, H. El Kadiri, H. Rhee

{"title":"Crystal Plasticity Modeling to Capture Microstructural Variations in Cold-Sprayed Materials","authors":"Aulora Williams, YubRaj Paudel, S. Mujahid, Marc Pepi, Peter Czech, H. El Kadiri, H. Rhee","doi":"10.3390/cryst14040329","DOIUrl":"https://doi.org/10.3390/cryst14040329","url":null,"abstract":"The high-velocity impact of powder particles in cold-spray additively manufactured (CSAM) parts creates intersplat boundaries with regions of high dislocation densities and sub-grain structures. Upon microstructure and mechanical characterization, CSAM Aluminum 6061 showed non-uniformity with spatial variation in the microstructure and mechanical properties, affecting the overall response of the additively manufactured parts. Post-processing treatments are conducted in as-printed samples to improve particle bonding, relieve residual stresses, and improve mechanical properties. In this work, we attempt to implement the effects of grain size and distribution of smaller grains along the intersplat boundaries using the grain size distribution function and powder size information to accurately predict the deformation response of cold-sprayed material using a mean-field viscoplastic self-consistent (VPSC) model. The incorporation of an intersplat boundary term in the VPSC model resulted in a stress–strain response closely matching the experimental findings, preventing the superficially high stresses observed due to Hall–Petch effects from ultra-fine-grain structures. Likewise, the results from the grain analysis showed the combined effects of grain size, orientation, and intersplat mechanisms that captured the stresses experienced and strain accommodated by individual grains.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"51 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140363103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Chemical Composition, Crystal Structure, and Microstructure of Slags on the Korean Peninsula from the First Copper Production Remains of the 9th Century 朝鲜半岛 9 世纪第一批铜器生产遗迹中炉渣的化学成分、晶体结构和微观结构

Crystals Pub Date : 2024-03-30 DOI: 10.3390/cryst14040327

Hyoryeong Choi, Yeongchun Yu, Namchul Cho

{"title":"Chemical Composition, Crystal Structure, and Microstructure of Slags on the Korean Peninsula from the First Copper Production Remains of the 9th Century","authors":"Hyoryeong Choi, Yeongchun Yu, Namchul Cho","doi":"10.3390/cryst14040327","DOIUrl":"https://doi.org/10.3390/cryst14040327","url":null,"abstract":"The scarcity of excavated early-stage smelting sites related to copper production presents significant challenges in gaining a comprehensive understanding of the copper production process. However, the archaeological site discovered in 2018 in Daeryang-ri, Jinan-gun, Jeollabuk-do, boasts a substantial number of copper smelting remains and related slags, marking it as the first copper manufacturing production site identified on the Korean Peninsula. Consequently, this study selected 10 slag samples, chosen based on surface color and characteristics indicative of a connection to copper smelting, for scientific analysis to accurately ascertain the site’s nature. The primary component analysis of the slags indicated that CuO content ranged from 0.30 to 3.29 wt%, which, although not high, reveals significant quantities of FeO and SiO2. X-ray diffraction analysis revealed the presence of minerals such as cristobalite, along with fayalite and wüstite, commonly found in slags, varying by sample. Furthermore, microstructural observation revealed circular copper particles containing sulfur and iron, indicating the presence of copper particles in a matte state that have not been refined. This analysis suggests that the slags recovered from Jinan Daeryang-ri bear evidence of iron smelting at the site, with the slag being produced as an intermediate by-product during copper production.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"59 17","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140363708","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Influence of Spatter on Porosity, Microstructure, and Corrosion of Additively Manufactured Stainless Steel Printed Using Different Island Size 飞溅物对使用不同岛尺寸打印的添加式制造不锈钢的孔隙率、微观结构和腐蚀性的影响

Crystals Pub Date : 2024-03-30 DOI: 10.3390/cryst14040328

V. B. Vukkum, Taylor Sanborn, John Shepherd, S. Saptarshi, Rakesh Basu, T. Horn, R. K. Gupta

引用次数: 0

Study of the Influence of Doping Efficiency of CeO2 Ceramics with a Stabilizing Additive Y2O3 on Changes in the Strength and Thermophysical Parameters of Ceramics under High-Temperature Irradiation with Heavy Ions 研究在 CeO2 陶瓷中掺入稳定添加剂 Y2O3 对重离子高温辐照下陶瓷强度和热物理参数变化的影响

Crystals Pub Date : 2024-03-29 DOI: 10.3390/cryst14040320

A. Kozlovskiy, Sholpan G. Giniyatova, D. Shlimas, D. Borgekov, Ruslan M. Rspayev, M. Zdorovets

{"title":"Study of the Influence of Doping Efficiency of CeO2 Ceramics with a Stabilizing Additive Y2O3 on Changes in the Strength and Thermophysical Parameters of Ceramics under High-Temperature Irradiation with Heavy Ions","authors":"A. Kozlovskiy, Sholpan G. Giniyatova, D. Shlimas, D. Borgekov, Ruslan M. Rspayev, M. Zdorovets","doi":"10.3390/cryst14040320","DOIUrl":"https://doi.org/10.3390/cryst14040320","url":null,"abstract":"The article outlines findings from a comparative analysis of the effectiveness of doping CeO2 ceramics with a stabilizing additive Y2O3 on alterations in the strength and thermophysical parameters of ceramics under high-temperature irradiation with heavy ions comparable in energy to fission fragments of nuclear fuel, which allows, during high-temperature irradiation, to simulate radiation damage that is as similar as possible to the fission processes of nuclear fuel. During the studies, it was found that the addition of a stabilizing additive Y2O3 to the composition of CeO2 ceramics in the case of high-temperature irradiation causes an increase in stability to swelling and softening because of a decrease in the thermal expansion of the crystal lattice by 3–8 times in comparison with unstabilized CeO2 ceramics. It has been determined that the addition of a stabilizing additive Y2O3 leads not only to a rise in the resistance of the crystal structure to deformation distortions and swelling, but also to a decrease in the effect of thermal expansion of the crystal structure, which has an adverse effect on the structural ordering of CeO2 ceramics exposed to irradiation at high temperatures.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"38 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140368385","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0