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Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants,
Paulo Sergio Branicio1, José Pedro Rino, Chee Kwan Gan
1Materials Theory and Simulation Laboratory, Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, 138632, Singapore.
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.
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