Embedded atom potentials in fcc and bcc metals

A new embedded atom potential has been proposed in this paper. The potential is expressed by simple functions and is applicable to the molecular dynamics simulations of large atomic systems. The potential parameters are determined from the experimental data using the cohesive energy, Born stability,...

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Bibliographic Details
Published in:Computational materials science 1999-02, Vol.14 (1), p.80-83
Main Authors: Doyama, Masao, Kogure, Y.
Format: Article
Language:English
Subjects:
Applied sciences
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Metals. Metallurgy
Other metals and alloys
Physics
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Summary:A new embedded atom potential has been proposed in this paper. The potential is expressed by simple functions and is applicable to the molecular dynamics simulations of large atomic systems. The potential parameters are determined from the experimental data using the cohesive energy, Born stability, elastic constants, C 11, C 12 and C 44, the formation energy of a vacancy. In case of fcc the stacking fault energy is also used to fit parameters. The potential functions for copper, silver and gold for fcc metals and for bcc metals Nb, Ta and Va are presented.
ISSN:0927-0256
1879-0801
DOI:10.1016/S0927-0256(98)00076-7