Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra
Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra
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DOI：
10.1016/j.cpc.2012.02.002
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发表时间：
2012-06
期刊：
影响因子：
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通讯作者：
J. Timoshenko;A. Kuzmin;J. Purāns
中科院分区：
文献类型：
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作者：
J. Timoshenko;A. Kuzmin;J. Purāns
在这项工作中，我们提出了反向蒙特卡罗（RMC）建模方案，旨在通过拟合EXAFS信号的小波变换（WT）来探测晶体材料的局部结构和热无序性。应用该方法分别分析了锗和三氧化二铼晶体中锗k边和稀土l3边的EXAFS信号，特别注意了热失序问题和相关现象。
In this work we present the Reverse Monte Carlo (RMC) modeling scheme, designed to probe the local structural and thermal disorder in crystalline materials by fitting the wavelet transform (WT) of the EXAFS signal. Application of the method to the analysis of the Ge K-edge and Re L3-edge EXAFS signals in crystalline germanium and rhenium trioxide, respectively, is presented with special attention to the problem of thermal disorder and related phenomena.