Simultaneous refinement of structure and microstructure of layered materials

2020-02-15 00:09:28

materials diamond layered broadening DIFFaX

责任者: Leoni, M.;Gualtieri, A.F.;Roveri, N. 单位: Dept. of Mater. Eng. & Industrial Tech., Trento Univ., Italy 来源出处: Journal of Applied Crystallography(J. Appl. Crystallogr. (Denmark)),2004/02/,37():166-73 摘要: The recursive description of stacking in layered crystals, originally developed by Treacy et. al. [Proc. R. Soc. London Ser. A (1991), 433, 499-520] and implemented in the DIFFaX code, is enclosed in a non-linear least-squares minimization routine and combined with additional models (of specimen-related broadening and instrumental broadening) to allow the simultaneous refinement of both structural and microstructural parameters of a layered crystal. This implementation is named DIFFaX+. As examples, the refinements both of a simulated pattern of diamond, showing fault clustering, and of the observed powder pattern of a synthetic stoichiometric nanocrystalline chrysotile are reported 关键词: crystal structure;diamond;inhomogeneous media;least squares approximations;nanostructured materials;stacking faults;X-ray crystallography;simultaneous structure refinement;microstructure;layered materials;layered crystals stacking;DIFFaX code;nonlinear least-squares minimization routine;specimen-related broadening;instrumental broadening;diamond;fault clustering;synthetic stoichiometric nanocrystalline chrysotile