Year: 2010
Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 3 : pp. 253–261
Abstract
An embedded atom method potential for Ni-Al alloys is developed. The expression of the embedded function is constructed by analogy with the density function theory. Both the repulsive function and the electron density function here have simple forms. The potential parameters of pure Al and Ni are fitted to the experimental values, including their lattice parameters, cohesive energies, vacancy formation energies and three elastic constants $(c_{11}, c_{12}, c_{13})$. The potential for the Ni-Al alloy are then constructed from the Ni and Al potentials. The equation of states and the phonon dispersion calculated by the present potential parameters are in good agreements with first-principles calculations and experimental data, indicating the reliability of the present potential.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.022310.031210a
Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 3 : pp. 253–261
Published online: 2010-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 9
Keywords: embedded atom method potential Al-Ni alloy.