Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

• DOI: 10.1103/physrevb.92.155205
• Publication Date: 2015-10-30T13:08:30Z
• Authors: A. Pandey; Parthapratim Biswas; D. A. Drabold
• Keywords: Reverse Monte Carlo

We introduce a structural modeling technique, called force-enhanced atomic refinement (FEAR). The technique incorporates interatomic forces in reverse Monte Carlo (RMC) simulations for by fitting experimental diffraction data using the conventional RMC algorithm, and minimizes total energy from an potential. illustrate usefulness of approach studying $a\text{\ensuremath{-}}{\text{SiO}}_{2}$ $a\text{\ensuremath{-}}\text{Si}$. electronic properties FEAR models agree well with neutron x-ray results obtained previous molecular dynamics have shown that method is more efficient than via ``melt quench.'' computational time has been observed to scale quadratically number atoms.