Journal
PHYSICAL REVIEW B
Volume 92, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.92.155205
Keywords
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Funding
- NSF [DMR1507670]
- Army Research Office
- International Materials Institute for New Functionality in Glass via NSF [DMR-0844014]
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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.
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