{"title":"Determination of the Structure of Weakly Ordered Films According to X-ray Diffraction Data","authors":"S. B. Astaf’ev, L. G. Yanusova","doi":"10.1134/s1063774524600364","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A method for searching for parameters of structural models of weakly ordered thin films based on X-ray diffraction data containing a small number of reflexes is proposed. The developed method makes it possible to reduce the number of possible structural models, despite the small number of interference maxima, determine the parameters of possible elementary cells and index the corresponding peaks on diffractograms. It is shown how the use of a priori data makes it possible to obtain physically adequate solutions. The method of determining structural parameters is demonstrated by analyzing an experimental curve containing only three diffraction peaks (maxima). The corresponding search algorithms are implemented within the framework of the analytical software package BARD (Basic Analysis of xRay Diffraction).</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.6000,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystallography Reports","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1134/s1063774524600364","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
引用次数: 0
Abstract
A method for searching for parameters of structural models of weakly ordered thin films based on X-ray diffraction data containing a small number of reflexes is proposed. The developed method makes it possible to reduce the number of possible structural models, despite the small number of interference maxima, determine the parameters of possible elementary cells and index the corresponding peaks on diffractograms. It is shown how the use of a priori data makes it possible to obtain physically adequate solutions. The method of determining structural parameters is demonstrated by analyzing an experimental curve containing only three diffraction peaks (maxima). The corresponding search algorithms are implemented within the framework of the analytical software package BARD (Basic Analysis of xRay Diffraction).
期刊介绍：
Crystallography Reports is a journal that publishes original articles short communications, and reviews on various aspects of crystallography: diffraction and scattering of X-rays, electrons, and neutrons, determination of crystal structure of inorganic and organic substances, including proteins and other biological substances; UV-VIS and IR spectroscopy; growth, imperfect structure and physical properties of crystals; thin films, liquid crystals, nanomaterials, partially disordered systems, and the methods of studies.
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