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2009--Branicio-P-S-Rino-J-P-Gan-C-K-Tsuzuki-H--In-P

Citation: P.S. Branicio, J.P. Rino, C.K. Gan, and H. Tsuzuki (2009), "Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies", Journal of Physics: Condensed Matter, 21(9), 095002. DOI: 10.1088/0953-8984/21/9/095002.
Abstract: Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge–charge, charge–dipole and dipole–dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies.

LAMMPS pair_style vashishta (2009--Branicio-P-S--In-P--LAMMPS--ipr1)
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Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
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Date Created: October 5, 2010 | Last updated: April 26, 2019