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A new computer program for Rietveld analysis of X‐ray powder diffraction patterns
Author(s) -
Wiles D. B.,
Young R. A.
Publication year - 1981
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889881008996
Subject(s) - rietveld refinement , powder diffraction , neutron diffraction , computer program , neutron , diffraction , computer science , ab initio , scattering , x ray , modular design , crystallography , x ray crystallography , computational science , materials science , physics , chemistry , optics , nuclear physics , programming language , quantum mechanics
The Rietveld [ J. Appl. Cryst. (1969), 2 , 65–71] method of structure refinement from powder diffraction patterns is widely used with neutron data and increasingly so with X‐ray data. A computer program for the application of the method with X‐ray data, or with neutron nuclear scattering data, has been written ab initio in an effort to make it versatile, user oriented, portable, convenient, and largely self‐contained yet reasonably comprehensive. It is of modular construction to facilitate user‐desired modifications, one of which may be additions to the choice of four profile functions now included. The program accommodates either one or two wavelengths ( e.g. α 1 and α 2 or λ and λ /2). It permits simultaneous refinement of the structures of two phases and the background.