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Journal of Applied Crystallography最新文献

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IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-04-25
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引用次数: 0
3DStrainOrientationCalculator: a 3D diffraction data analysis tool for single-crystal substructure information extraction 3DStrainOrientationCalculator：用于单晶子结构信息提取的三维衍射数据分析工具
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-04-15 DOI: 10.1107/S1600576725002092
Pucong Sheng, Shengyi Zhong, Arsen Goukassov, Baihua Wang, Hao Lin, Nan Li, Wei Huang
{"title":"3DStrainOrientationCalculator: a 3D diffraction data analysis tool for single-crystal substructure information extraction","authors":"Pucong Sheng,&nbsp;Shengyi Zhong,&nbsp;Arsen Goukassov,&nbsp;Baihua Wang,&nbsp;Hao Lin,&nbsp;Nan Li,&nbsp;Wei Huang","doi":"10.1107/S1600576725002092","DOIUrl":"https://doi.org/10.1107/S1600576725002092","url":null,"abstract":"<p>Neutron diffraction is a crucial non-destructive technique for obtaining statistical information on the bulk properties of engineering materials. The program <i>3DStrainOrientationCalculator</i> (<i>3DSOC</i>) is an innovative analytical tool designed to extract substructure information, including lattice strain and subgrain orientation, from single crystals (SCs) using monochromatic neutron diffractometer data. By separating subgrain diffraction via rocking curve analysis and employing 2D curve fitting on original diffraction data, <i>3DSOC</i> accurately determines the diffraction intensity of individual subgrains while minimizing the impact of scanning step size on the final fitting results. It reduces the standard deviation of the fitting result's statistical error from the order of 10<sup>−3</sup> to around 10<sup>−5</sup>. Additionally, <i>3DSOC</i> extends its capabilities to the analysis of dual-phase SCs, where the lattice parameters of both phases are maintained with an accuracy of 10<sup>−4</sup> nm, comparable to conventional methods. This study applies <i>3DSOC</i> to SiC SCs and Ni-based SC superalloys, measured using two different diffractometers, and discusses the resulting improvements.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 3","pages":"1050-1060"},"PeriodicalIF":5.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206884","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 : 2025-04-15
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 3","pages":"1027-1033"},"PeriodicalIF":5.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206881","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 : 2025-04-15
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 3","pages":"1015-1021"},"PeriodicalIF":5.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206883","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
Probing Langmuir monolayer self-assembly in condensed and collapsed phases: grazing-incidence X-ray diffraction and X-ray standing wave studies 在凝聚态和坍缩相中探测Langmuir单层自组装：掠入射x射线衍射和x射线驻波研究
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-04-04 DOI: 10.1107/S1600576725002006
K. V. Nikolaev, L. R. Muftakhova, G. M. Kuz'micheva, Y. N. Malakhova, A. V. Rogachev, N. N. Novikova, S. N. Yakunin
{"title":"Probing Langmuir monolayer self-assembly in condensed and collapsed phases: grazing-incidence X-ray diffraction and X-ray standing wave studies","authors":"K. V. Nikolaev,&nbsp;L. R. Muftakhova,&nbsp;G. M. Kuz'micheva,&nbsp;Y. N. Malakhova,&nbsp;A. V. Rogachev,&nbsp;N. N. Novikova,&nbsp;S. N. Yakunin","doi":"10.1107/S1600576725002006","DOIUrl":"https://doi.org/10.1107/S1600576725002006","url":null,"abstract":"<p>Cerium-induced effects on the self-assembly of arachidic acid monolayers have been studied. The monolayers were formed on a cerium nitrate solution and studied in condensed and collapsed phases at two different temperatures, <i>T</i> = 21°C and <i>T</i> = 23°C. Grazing-incidence X-ray diffraction and X-ray standing waves were applied to monitor the changes in molecular packing in real time. A new type of molecular organization was found, in which the monolayer maintains its structure despite being overcompressed. Instead of forming crystalline aggregates or anisotropic cracking, the collapsed monolayer at <i>T</i> = 21°C appeared to be corrugated. The diffraction pattern for the monolayer in this new collapse mode is represented by unclosed diffraction rings with maxima near <i>Q<sub>z</sub></i> = 0. A theoretical formalism based on the distorted-wave Born approximation has been developed for quantitative analysis of the full 2D maps of diffraction scattering. The collapsed monolayer at <i>T</i> = 21°C is shown to consist of flat crystalline domains, which are inclined from the horizontal position. The crystalline structure of one such domain was identified as a pseudo-herringbone packing mode.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 3","pages":"696-710"},"PeriodicalIF":5.2,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206504","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 : 2025-04-04
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 3","pages":"688-695"},"PeriodicalIF":5.2,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206503","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 : 2025-04-04
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 3","pages":"879-885"},"PeriodicalIF":5.2,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206505","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 : 2025-04-04
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 3","pages":"678-687"},"PeriodicalIF":5.2,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206501","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
Designing a dataset for convolutional neural networks to predict space groups consistent with extinction laws 为卷积神经网络设计一个数据集来预测符合消光规律的空间群
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-04-04 DOI: 10.1107/S1600576725002316
Hao Wang, Jiajun Zhong, Yikun Li, Junrong Zhang, Rong Du
{"title":"Designing a dataset for convolutional neural networks to predict space groups consistent with extinction laws","authors":"Hao Wang,&nbsp;Jiajun Zhong,&nbsp;Yikun Li,&nbsp;Junrong Zhang,&nbsp;Rong Du","doi":"10.1107/S1600576725002316","DOIUrl":"https://doi.org/10.1107/S1600576725002316","url":null,"abstract":"<p>A dataset of one-dimensional powder diffraction patterns has been designed with a new strategy to train convolutional neural networks for predicting space groups. The diffraction patterns were calculated from lattice parameters and extinction laws, instead of the traditional approach of generating them from a crystallographic database. The new strategy is shown to be more effective than the conventional method. As a result, the model trained on the cubic and tetragonal training sets from the newly designed dataset achieves a prediction accuracy that matches the theoretical maximum calculated on the basis of extinction laws. These results demonstrate that machine-learning-based prediction can be both physically reasonable and reliable. The model trained on this newly designed dataset shows excellent generalization capability, much better than for one trained on a traditionally designed dataset.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 3","pages":"711-717"},"PeriodicalIF":5.2,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206502","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
Epitaxial growth of bismuth on CaF2/Si(111): from planar films to self-organized arrays of nanostructures 铋在CaF2/Si（111）上的外延生长：从平面薄膜到纳米结构的自组织阵列
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2025-03-20 DOI: 10.1107/S1600576725001591
Andrey Kaveev, Vladimir Fedorov, Dmitry Miniv, Alexandr Goltaev, Demid Kirilenko, Andrey Malenin, Ivan Mukhin
{"title":"Epitaxial growth of bismuth on CaF2/Si(111): from planar films to self-organized arrays of nanostructures","authors":"Andrey Kaveev,&nbsp;Vladimir Fedorov,&nbsp;Dmitry Miniv,&nbsp;Alexandr Goltaev,&nbsp;Demid Kirilenko,&nbsp;Andrey Malenin,&nbsp;Ivan Mukhin","doi":"10.1107/S1600576725001591","DOIUrl":"https://doi.org/10.1107/S1600576725001591","url":null,"abstract":"<p>Bismuth nanostructures are quite attractive in the area of colorimetry and semiconductor nanoelectronics because of their multi-coloured luminescence and quantum confinement. In this work, detailed studies of the crystalline structure and surface morphology of bismuth nanostructures grown on a planar CaF<sub>2</sub>/Si(111) surface have been carried out. The growth was performed using molecular beam epitaxy. The different surface morphologies of Bi on CaF<sub>2</sub> are demonstrated. With an increase in temperature from room temperature to 200°C, Bi undergoes a morphology change from planar to island-like, with a tendency to enlargement. At temperatures of 100–125°C, two types of nanowires with different geometric parameters are observed. Bi nano-island nucleation on a grooved and ridged CaF<sub>2</sub>/Si(001) surface was also studied. X-ray diffraction analysis shows an ordered multiple-domain growth character in all cases. Precise analysis of nanowire and island faceting based on a combination of scanning and transmission electron microscopy and X-ray diffraction simulations has been carried out.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 2","pages":"419-428"},"PeriodicalIF":5.2,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143741091","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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