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作为一款Fortran代码，可用于模拟模型原子结构的波动电子显微镜（fluctuation electron microscopy）信号及其方差V(k)。该代码已被集成至混合反向蒙特卡洛（hybrid-reverse Monte Carlo）代码中，该混合反向蒙特卡洛代码将嵌入原子势（embedded atom potential）或芬尼斯-辛克莱尔势（Finnis–Sinclair potential）与模拟、实验所得的V(k)数据间的偏差相结合，以精修同时受势场与实验数据约束的原子模型。最终得到的原子模型具备实验衍生的中程有序（medium-range order）结构。