FEMSIM + HRMC: Simulation of and structural refinement using fluctuation electron microscopy for amorphous materials
FEMSIM + HRMC: Simulation of and structural refinement using fluctuation electron microscopy for amorphous materials
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FEMSIM HRMC：使用波动电子显微镜对非晶材料进行模拟和结构细化
DOI：
10.1016/j.cpc.2016.12.006
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
P. Voyles
中科院分区：
文献类型：
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作者：
J. Maldonis;Jinwoo Hwang;P. Voyles
FEMSIM是一个Fortran程序，用于模拟电子显微镜信号的波动，方差，V（k），从一个模型原子结构。FEMSIM已被纳入一个混合反向蒙特卡罗程序，结合嵌入原子或Finnis-Sinclair势与模拟和实验V（k）数据之间的偏差，以细化原子模型的结构约束的潜力和实验数据。由此产生的模型具有实验导出的中程秩序。计划概要计划标题：FEMSIM+ HRMC Program Files doi：http：//dx. doi。org/10.17632/8dt6jvtjpf。1许可证条款：MIT开源编程语言：Intel FORTRAN 2000问题性质：波动显微镜实验数据的模拟;使用经验势和实验数据的原子建模解决方法：Monte Carlo和模拟退火附加注释：推荐使用Intel Fortran编译器mpif 90（OpenMPI）
FEMSIM, a Fortran code, is used to simulate the fluctuation electron microscopy signal, the variance, 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) 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 summary Program Title: FEMSIM+ HRMC Program Files doi: http://dx. doi. org/10.17632/8dt6jvtjpf. 1 Licensing provisions: MIT Open Source Programming language: Intel FORTRAN 2000 Nature of problem: Simulation of fluctuation microscopy experimental data; atomic modeling using empirical potentials and experimental data Solution method: Monte Carlo and Simulated Annealing Additional comments: An Intel Fortran compiler mpif90 (OpenMPI) is recommended