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

TL;DR

This paper introduces FEMSIM+HRMC, a hybrid simulation and refinement method that combines fluctuation electron microscopy data with atomic modeling to accurately characterize medium-range order in amorphous materials.

Contribution

It presents a novel integrated approach using FEMSIM and HRMC to refine atomic structures based on experimental V(k) data and interatomic potentials.

Findings

Successfully simulated fluctuation electron microscopy signals.

Refined atomic models exhibit experimentally consistent medium-range order.

Demonstrated the method's effectiveness for amorphous material analysis.

Abstract

FEMSIM, a Fortran code, has been developed 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.