{"title":"Absolute intensity normalization of powder neutron scattering data","authors":"Joseph A. M. Paddison","doi":"10.1107/S1600576725003632","DOIUrl":null,"url":null,"abstract":"<p>An important property of neutron diffraction data is that they can be normalized in absolute intensity units. In practice, however, such normalization is seldom performed, since it can be time consuming and subject to systematic uncertainties. Here, a straightforward approach is presented for absolute intensity normalization of neutron diffraction data from polycrystalline samples. This approach uses the intensity scale factor obtained from a Rietveld refinement to normalize the data to the nuclear Bragg profile of the sample. Factors to convert the Rietveld scale factor into an absolute normalization factor are tabulated for constant-wavelength and time-of-flight data refined using the popular programs <i>FullProf</i> and <i>GSAS-II</i>. An example of the application of this method to experimental data is presented. Advantages, disadvantages and extensions of this approach to spectroscopic data are discussed.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 3","pages":"1022-1026"},"PeriodicalIF":5.2000,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Crystallography","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1107/S1600576725003632","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
An important property of neutron diffraction data is that they can be normalized in absolute intensity units. In practice, however, such normalization is seldom performed, since it can be time consuming and subject to systematic uncertainties. Here, a straightforward approach is presented for absolute intensity normalization of neutron diffraction data from polycrystalline samples. This approach uses the intensity scale factor obtained from a Rietveld refinement to normalize the data to the nuclear Bragg profile of the sample. Factors to convert the Rietveld scale factor into an absolute normalization factor are tabulated for constant-wavelength and time-of-flight data refined using the popular programs FullProf and GSAS-II. An example of the application of this method to experimental data is presented. Advantages, disadvantages and extensions of this approach to spectroscopic data are discussed.
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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