FEMSIM + HRMC: Simulation of and structural refinement using fluctuation electron microscopy for amorphous materials

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• 作者：Jason J. Maldonis^a ; ^{jjmaldonis@gmail.com} ; Jinwoo Hwang^b ; Paul M. Voyles^a
• 关键词：Hybrid reverse Monte Carlo ; Fluctuation electron microscopy ; Reverse structure determination
• 刊名：Computer Physics Communications
• 出版年：2017
• 出版时间：April 2017
• 年：2017
• 卷：213
• 期：Complete
• 页码：217-222
• 全文大小：986 K
• 卷排序：213

文摘

FEMSIM, a Fortran code, is used to simulate the fluctuation electron microscopy signal, the variance, V(k)V(k), from a model atomic structure. FEMSIM has been incorporated into a hybrid-reverse Monte Carlo code that combines an embedded atom or Finnis–Sinclair potential with the deviation between simulated and experimental V(k)V(k) data to refine an atomic model with structure constrained by both the potential and experimental data. The resulting models have experimentally-derived medium-range order.Program summaryProgram Title   : FEMSIM ++ HRMCProgram Files doi : http://dx.doi.org/10.17632/8dt6jvtjpf.1Licensing provisions : MIT Open SourceProgramming language: Intel FORTRAN 2000Nature of problem: Simulation of fluctuation microscopy experimental data; atomic modeling using empirical potentials and experimental dataSolution method: Monte Carlo and Simulated AnnealingAdditional comments: An Intel Fortran compiler mpif90 (OpenMPI) is recommended