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Citation: D. Chrobak, A. Majtyka-Piłat, G. Ziółkowski, and A. Chrobak (2022), "Interatomic Potential for InP", Materials, 15(14), 4960. DOI: 10.3390/ma15144960.
Abstract: Classical modeling of structural phenomena occurring in InP crystal, for example plastic deformation caused by contact force, requires an interatomic interaction potential that correctly describes not only the elastic properties of indium phosphide but also the pressure-induced reversible phase transition B3↔B1. In this article, a new parametrization of the analytical bond-order potential has been developed for InP. The potential reproduces fundamental physical properties (lattice parameters, cohesive energy, stiffness coefficients) of the B3 and B1 phases in good agreement with first-principles calculations. The proposed interaction model describes the reversibility of the pressure-induced B3↔B1 phase transition as well as the formation of native point defects in the B3 phase.

Notes: Due to the short-range nature of interactions, this potential should not be used for the vibrational properties of the InP description. The proposed potential also fails in modeling indium phosphide's melting temperature because this property was not included in reference data for the fitting procedure.

LAMMPS pair_style tersoff (2022--Chrobak-D--In-P--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Anna Majtyka-Piłat on 25 Jan 2023.
File(s):
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)
See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s):
Date Created: October 5, 2010 | Last updated: February 14, 2023