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Journal of Applied Crystallography最新文献

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Multi-scale and time-resolved structure analysis of relaxor ferroelectric crystals under an electric field 电场作用下弛豫铁电晶体的多尺度和时间分辨结构分析
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-29 DOI: 10.1107/S1600576724009440
Shinobu Aoyagi
{"title":"Multi-scale and time-resolved structure analysis of relaxor ferroelectric crystals under an electric field","authors":"Shinobu Aoyagi","doi":"10.1107/S1600576724009440","DOIUrl":"https://doi.org/10.1107/S1600576724009440","url":null,"abstract":"<p>Lead-based relaxor ferroelectrics exhibit giant piezoelectric properties owing to their heterogeneous structures. The average and local structures measured by single-crystal X-ray diffraction under DC and AC electric fields are reviewed in this article. The position-dependent local lattice strain and the distribution of polar nanodomains and nanoregions show strong electric field dependence, which contributes to the giant piezoelectric properties.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 6","pages":"1700-1708"},"PeriodicalIF":5.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Understanding secondary order parameters in perovskites with tilted octahedra 了解倾斜八面体钙钛矿的二级参数
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-16 DOI: 10.1107/S1600576724009397
Ekaterina G. Trotsenko, Mikhail V. Talanov
{"title":"Understanding secondary order parameters in perovskites with tilted octahedra","authors":"Ekaterina G. Trotsenko,&nbsp;Mikhail V. Talanov","doi":"10.1107/S1600576724009397","DOIUrl":"https://doi.org/10.1107/S1600576724009397","url":null,"abstract":"<p>In the family of perovskite materials, the tilts of <i>BX</i><sub>6</sub> octahedra are the most common type of structural distortion. Conventionally, the formation of low-symmetry perovskite phases with tilted octahedra is analyzed by considering only primary order parameters. However, octahedral tilting also gives rise to secondary order parameters which contribute to additional atomic displacements, ordering and lattice distortions. Our study highlights the significant impact of secondary order parameters on the structural formation and emergent physical properties of perovskites. Through group-theoretical and crystallographic analyses, we have identified all secondary order parameters within Glazer-type tilt systems and clarified their physical manifestations. We explore the fundamental symmetry relationships among various structural degrees of freedom in perovskites, including tilt-induced ferroelasticity, correlations between displacements and ordering of atoms occupying different positions, and the potential for rigid unit rotations and unconventional octahedral tilts. Particular emphasis is placed on the emergence of secondary order parameters and their coupling with primary order parameters, as well as their symmetry-based hierarchy, illustrated through a modified Bärnighausen tree. We applied our theoretical insights to elucidate phase transitions in well known perovskites such as CaTiO<sub>3</sub> and <i>R</i>MnO<sub>3</sub> (where <i>R</i> = La and lanthanide ions), thereby demonstrating the significant influence of secondary order parameters on crystal structure formation. Our results serve as a symmetry-based guide for the design, identification and structural characterization of perovskites with tilted octahedra, and for understanding tilt-induced physical properties.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 6","pages":"1747-1763"},"PeriodicalIF":5.2,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764446","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Optimizing crucible geometry to improve the quality of AlN crystals by the physical vapor transport method 优化坩埚几何形状，利用物理蒸汽输运法提高AlN晶体质量
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-16 DOI: 10.1107/S1600576724009087
Wenhao Cao, Shouzhi Wang, Ruixian Yu, Qiubo Li, Guodong Wang, Yajun Zhu, Yuzhu Wu, Lingshuang Lv, Jingliang Liu, Xiangang Xu, Lei Zhang
{"title":"Optimizing crucible geometry to improve the quality of AlN crystals by the physical vapor transport method","authors":"Wenhao Cao,&nbsp;Shouzhi Wang,&nbsp;Ruixian Yu,&nbsp;Qiubo Li,&nbsp;Guodong Wang,&nbsp;Yajun Zhu,&nbsp;Yuzhu Wu,&nbsp;Lingshuang Lv,&nbsp;Jingliang Liu,&nbsp;Xiangang Xu,&nbsp;Lei Zhang","doi":"10.1107/S1600576724009087","DOIUrl":"https://doi.org/10.1107/S1600576724009087","url":null,"abstract":"<p>In the conventional crucible structure for AlN crystal growth by physical vapor transport, owing to the long molecular transport path of Al vapor and the disruption of the gas flow by the presence of a deflector, the Al vapor easily forms polycrystals in the growth domain. The result is increased internal stress in the crystals and increased difficulty in growing large-sized crystals. On this basis, with the help of finite element simulations, a novel crucible structure is designed. This crucible not only optimizes the gas transport but also increases the radial gradient of the AlN crystal surface, making the enhanced growth rate in the central region more obvious. The thermal stresses between the deflector and the crystal are also reduced. High-quality AlN crystals with an FWHM of 79 arcsec were successfully grown with this structure, verifying the accuracy of finite element simulation of the growth of AlN crystals. Our work has important guiding significance for the growth of high-quality AlN crystals.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 6","pages":"1764-1771"},"PeriodicalIF":5.2,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Duality of spaces and the origin of integral reflection conditions 空间的对偶性与积分反射条件的起源
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-16 DOI: 10.1107/S1600576724008367
Massimo Nespolo
{"title":"Duality of spaces and the origin of integral reflection conditions","authors":"Massimo Nespolo","doi":"10.1107/S1600576724008367","DOIUrl":"https://doi.org/10.1107/S1600576724008367","url":null,"abstract":"<p>The dualism between direct and reciprocal space is at the origin of well known relations between basis vectors in the two spaces. It is shown that when a coordinate system corresponding to a non-primitive unit cell is adopted, this dualism has to be handled with care. In particular, the reciprocal of a non-primitive unit cell is not a unit cell but a region in reciprocal space that does not represent a unit of repetition by translation. The basis vectors do not correspond to reciprocal-space cell lengths, contrary to what is stated even in the core CIF dictionary. The corresponding unit cell is a multiple of this region. The broken correspondence between basis vectors and unit cell is at the origin of the integral reflection conditions.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 6","pages":"1733-1746"},"PeriodicalIF":5.2,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-16
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 6","pages":"1966-1977"},"PeriodicalIF":5.2,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-16
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 6","pages":"1725-1732"},"PeriodicalIF":5.2,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764477","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-01
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1588-1597"},"PeriodicalIF":5.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-01
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1598-1608"},"PeriodicalIF":5.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429199","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Data quality in laboratory convergent-beam X-ray total scattering 实验室汇聚束 X 射线全散射的数据质量
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-01 DOI: 10.1107/S1600576724008355
Peter C. Metz, Michael R. Koehler, Katharine Page
{"title":"Data quality in laboratory convergent-beam X-ray total scattering","authors":"Peter C. Metz,&nbsp;Michael R. Koehler,&nbsp;Katharine Page","doi":"10.1107/S1600576724008355","DOIUrl":"https://doi.org/10.1107/S1600576724008355","url":null,"abstract":"<p>Measurement of laboratory atomic pair distribution function data has improved with contemporary X-ray sources, optics and detectors, with acquisition times of the order of minutes for ideal samples. This paper examines resolution effects in pair distribution function data obtained using a convergent-beam configuration and an Ag X-ray tube from standard silicon powder and from 10 nm BaTiO<sub>3</sub> nanocubes. The elliptical multilayer X-ray mirror reflects a non-trivial X-ray spectrum and introduces resolution effects not commonly treated in ordinary parafocusing divergent-beam laboratory diffraction. These resolution effects are modeled using the fundamental parameters approach, and the influence this has on interpretation and modeling of the resulting reduced atomic pair distribution function data is demonstrated.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1566-1577"},"PeriodicalIF":5.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Simulation of diffraction patterns for Ruddlesden–Popper (RP) tetragonal structures with RP faults 带有 RP 断层的 Ruddlesden-Popper (RP) 四方结构的衍射图样模拟
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-10-01 DOI: 10.1107/S1600576724008203
A. S. Gorkusha, S. V. Cherepanova, S. V. Tsybulya
{"title":"Simulation of diffraction patterns for Ruddlesden–Popper (RP) tetragonal structures with RP faults","authors":"A. S. Gorkusha,&nbsp;S. V. Cherepanova,&nbsp;S. V. Tsybulya","doi":"10.1107/S1600576724008203","DOIUrl":"https://doi.org/10.1107/S1600576724008203","url":null,"abstract":"<p>A theoretical analysis of diffraction patterns was performed for two representatives of layered perovskite-type tetragonal phases of the Ruddlesden–Popper series (RP) with the general formula <i>A</i><sub><i>n</i>+1</sub><i>B</i><sub><i>n</i></sub>O<sub>3<i>n</i>+1</sub> (<i>n</i> = 1, 2), which contain RP faults (layer alternation defects) in a wide range of concentrations. The results of theoretical calculations can be used in the future for correct interpretation of X-ray powder diffraction experimental data and for quantitative estimation of the deviation from stoichiometry and structural perfection of this type of compound.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 5","pages":"1578-1587"},"PeriodicalIF":5.2,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142429197","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
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