FEMSIM+HRMC: Simulation of and Structural Refinement using Fluctuation Electron Microscopy for Amorphous Materials

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.

FEMSIM，一款Fortran语言编写的代码，旨在模拟源自模型原子结构的波动电子显微镜信号及其方差V(k)。FEMSIM已被整合进一种混合逆蒙特卡洛代码中，该代码将嵌入原子或Finnis-Sinclair势与模拟与实验V(k)数据之间的偏差相结合，以优化受势和实验数据共同约束的原子模型。由此产生的模型具有由实验推导出的中等范围有序性。