Whole pair distribution function modeling: the bridging of Bragg and Debye scattering theories.

ABSTRACT: Microstructure-based design of materials requires an atomic level understanding of the mechanisms underlying structure-dependent properties. Methods for analyzing either the traditional diffraction profile or the pair distribution function (PDF) differ in how the information is accessed and in the approximations usually applied. Any variation of structural and microstructural features over the whole sample affects the Bragg peaks as well as any diffuse scattering. Accuracy of characterization relies, therefore, on the reliability of the analysis methods. Methods based on Bragg's law investigate the diffraction peaks in the intensity plot as distinct pieces of information. This approach reaches a limitation when dealing with disorder scenarios that do not conform to such a peak-by-peak basi

SUBMITTER: Leonardi A 

PROVIDER: S-EPMC7924235 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature