SrRietveld: a program for automating Rietveld refinements for high-throughput powder diffraction studies

被引:13
作者
Tian, P. [1 ,2 ]
Zhou, W. [2 ]
Liu, J. [2 ]
Shang, Y. [2 ]
Farrow, C. L. [2 ]
Juhas, P. [2 ]
Billinge, S. J. L. [2 ,3 ]
机构
[1] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA
[2] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA
[3] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA
基金
美国国家科学基金会;
关键词
computer programs; Rietveld refinement; SrRietveld;
D O I
10.1107/S0021889812045967
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
SrRietveld is a highly automated software toolkit for Rietveld refinement. Compared to traditional refinement programs, it is more efficient to use and easier to learn. It is designed for modern high-throughput diffractometers and is capable of processing large numbers of data sets with minimal effort. The software currently uses conventional Rietveld refinement engines, automating GSAS and FullProf refinements. However, as well as automating and extending many tasks associated with these programs, it is designed in a flexible and extensible way so that in the future these engines can be replaced with new refinement engines as they become available. SrRietveld is an open-source software package developed in Python.
引用
收藏
页码:255 / 258
页数:4
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