Abstract
We developed modified embedded-atom method (MEAM) interatomic potentials for the alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy, equilibrium atomic volume, and bulk modulus, were used to determine the MEAM parameters. Face-centered cubic, hexagonal close packed, and cubic rock salt structures were used as the reference structures for Al, Mg, and , respectively. The applicability of these MEAM potentials to atomistic simulations for investigating alloys was demonstrated by performing simulations on Mg and Al atoms in a variety of geometries. These MEAM potentials were used to calculate the adsorption energies of Al and Mg atoms on and surfaces. The formation energies and geometries of various point defects, such as vacancies, interstitial defects, and substitutional defects, were also calculated. We found that the MEAM potentials give a better overall agreement with DFT calculations and experiments when compared against the previously published MEAM potentials.
- Received 25 October 2006
DOI:https://doi.org/10.1103/PhysRevB.75.054106
©2007 American Physical Society