Title: Simple analytic embedded atom potential for FCC materials

Authors: Young Ho Park; Iyad A. Hijazi

Addresses: Mechanical and Aerospace Engineering Department, New Mexico State University, Las Cruces, 88003, New Mexico, USA. ' Mechanical and Aerospace Engineering Department, New Mexico State University, Las Cruces, 88003, New Mexico, USA

Abstract: A simple empirical embedded-atom potential that includes a long range force is developed for FCC metals. The potential parameters of this model are determined by fitting lattice constant, three elastic constants, cohesive energy, and vacancy formation energy using an optimisation technique (Arora, 2007). Parameters for Cu, Ag, Au, Al, Ni, Pd and Pt have been obtained. The obtained parameters are used to calculate bulk modulus, divacancy formation energy, and melting point. The predicted values are in good agreement with experimental results. The predicted total energy as a function of lattice parameter is also in good agreement with the equation of state of Rose et al.

Keywords: molecular dynamics; simulation; interatomic potential; embedded atom potential; face centered cubic; FCC metals; bulk modulus; divacancy formation energy; melting point.

DOI: 10.1504/IJMMP.2011.043574

International Journal of Microstructure and Materials Properties, 2011 Vol.6 No.5, pp.378 - 396

Published online: 09 Nov 2011 *

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