A new computer program for Rietveld analysis of X-ray powder diffraction patterns

1981/04/01 by D. B. Wiles, R. A. Young · 1,428 citations
Chemistry · Materials Science · #Ab initio #Chemistry #Computational science #Computer program #Computer science #Crystallography #Crystallography and molecular interactions #Diffraction #Materials science #Modular design #Neutron #Neutron diffraction #Nuclear physics #Optics #Physics #Powder diffraction #Programming language #Rietveld refinement #Scattering #X-ray #X-ray Diffraction in Crystallography #X-ray crystallography

paper · doi:10.1107/s0021889881008996

published in Journal of Applied Crystallography 14(2), 149-151 (Wiley)

openalex publication_date 1981/04/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/23

Abstract

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. α1 and α2 or λ and λ/2). It permits simultaneous refinement of the structures of two phases and the background.

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