{"title":"<i>hkl</i>-based calculation of total scattering patterns from discrete and low-dimensional structure models using <i>TOPAS</i>.","authors":"Karsten Mesecke","doi":"10.1107/S1600576724011749","DOIUrl":null,"url":null,"abstract":"<p><p>If discrete or low-dimensional structure models are placed in large supercells in space group <i>P</i>1, the intrinsic periodicity of the Rietveld method is disrupted and their structural sites are scanned by millions of <i>hkl</i>s. This allows a Rietveld-compatible calculation of diffuse scattering and small-angle scattering which is demonstrated here for a benzene molecule, a PbS quantum dot, a hydroxy-apatite nano-fibril and turbostratic carbon. Total scattering patterns are compared with the Debye scattering equation and accompanied by composite pair distribution function modelling using the same models.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"187-193"},"PeriodicalIF":2.8000,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798516/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Crystallography","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1107/S1600576724011749","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}
引用次数: 0
Abstract
If discrete or low-dimensional structure models are placed in large supercells in space group P1, the intrinsic periodicity of the Rietveld method is disrupted and their structural sites are scanned by millions of hkls. This allows a Rietveld-compatible calculation of diffuse scattering and small-angle scattering which is demonstrated here for a benzene molecule, a PbS quantum dot, a hydroxy-apatite nano-fibril and turbostratic carbon. Total scattering patterns are compared with the Debye scattering equation and accompanied by composite pair distribution function modelling using the same models.
期刊介绍：
Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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