Embedded atom potentials in fcc and bcc metals

Citation
M. Doyama et Y. Kogure, Embedded atom potentials in fcc and bcc metals, COMP MAT SC, 14(1-4), 1999, pp. 80-83
Citations number
5
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
COMPUTATIONAL MATERIALS SCIENCE
ISSN journal
09270256 → ACNP
Volume
14
Issue
1-4
Year of publication
1999
Pages
80 - 83
Database
ISI
SICI code
0927-0256(199902)14:1-4<80:EAPIFA>2.0.ZU;2-2
Abstract
A new embedded atom potential has been proposed in this paper. The potentia l is expressed by simple functions and is applicable to the molecular dynam ics simulations of large atomic systems. The potential parameters are deter mined 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 fee the stacking fault energy is also used to fit parameters. T he potential functions for copper, silver and gold for fee metals and for b cc metals Nb, Ta and Va are presented. (C) 1999 Published by Elsevier Scien ce B.V. All rights reserved.