Automated method for varying the order in which parameters are refined in powder diffraction

作者：Zhan, Wang-Peng; Zhang, Hui-Ran^*; Li, Qing; Zhu, Yong-Hua; Feng, Zhen-Jie; Gao, Hong-Hao; Shen, Wen-Feng; Wu, Pin; Ding, Guang-Tai; Cao, Min

来源：Computational Materials Science, 2015, 107: 210-215.

DOI：10.1016/j.commatsci.2015.06.001

• Crystal parameters sorting space
• Black-box model
• Fullprof software
• Manual refinement
• Refinement automation

This paper proposes an automated method for crystal structure refinement in powder diffraction to solve some outstanding issues including a great number of manual interventions, time-consuming and low efficiency caused by manual refinement of refinement software. The automated method is based on crystal parameters sorting space, black-box model and Fullprof software. The automated method can get the best refinement result in all kinds of order of crystal parameters refinement by "optimal Rwp (the weighted profile R factor) search algorithm''. Meanwhile, an automated auxiliary system has been developed by the Python language to implement the application of the automated method to experimental data. The experimental results show that the automated method is feasible, which can save time and reduce the error rate caused by a lot of repeated manual refinement experiments, and improve the refinement efficiency.

• 出版日期2015-9
• 单位上海材料研究所; 上海大学