结构精修
粉末衍射
中子衍射
计算机程序
中子
衍射
计算机科学
从头算
散射
X射线
模块化设计
结晶学
X射线晶体学
计算科学
材料科学
物理
化学
光学
核物理学
程序设计语言
量子力学
作者
D. B. Wiles,R. A. Young
标识
DOI:10.1107/s0021889881008996
摘要
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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