Force-Enhanced Atomic Refinement: Structural Modeling With Interatomic Forces In a Reverse Monte Carlo Approach Applied to Amorphous Si and SiO₂

Authors

A. Pandey, Ohio UniversityFollow
Parthapratim Biswas, University of Southern MississippiFollow
D. A. Drabold, Ohio University

Document Type

Article

Publication Date

10-30-2015

Department

Physics and Astronomy

School

Mathematics and Natural Sciences

Abstract

We introduce a structural modeling technique, called force-enhanced atomic refinement (FEAR). The technique incorporates interatomic forces in reverse Monte Carlo (RMC) simulations for structural refinement by fitting experimental diffraction data using the conventional RMC algorithm, and minimizes the total energy and forces from an interatomic potential. We illustrate the usefulness of the approach by studying a−SiO₂ and a−Si. The structural and electronic properties of the FEAR models agree well with experimental neutron and x-ray diffraction data and the results obtained from previous molecular dynamics simulations of a−SiO₂ and a−Si. We have shown that the method is more efficient than the conventional molecular dynamics simulations via “melt quench.” The computational time in FEAR has been observed to scale quadratically with the number of atoms.

Comments

© Physical Review B. Published version found at 10.1103/PhysRevB.92.155205.

Publication Title

Physical Review B - Condensed Matter and Materials Physics

Volume

92

Issue

15

Recommended Citation

Pandey, A., Biswas, P., Drabold, D. (2015). Force-Enhanced Atomic Refinement: Structural Modeling With Interatomic Forces In a Reverse Monte Carlo Approach Applied to Amorphous Si and SiO₂. Physical Review B - Condensed Matter and Materials Physics, 92(15).
Available at: https://aquila.usm.edu/fac_pubs/18699