Published June 15, 1986 | Version v1
Journal article

Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys

  • 1. Sandia National Laboratories, Livermore, California 94550

Description

A consistent set of embedding functions and pair interactions for use with the embedded-atom method [M.S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] have been determined empirically to describe the fcc metals Cu, Ag, Au, Ni, Pd, and Pt as well as alloys containing these metals. The functions are determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys. The validity of the functions is tested by computing a wide range of properties: the formation volume and migration energy of vacancies, the formation energy, formation volume, and migration energy of divacancies and self-interstitials, the surface energy and geometries of the low-index surfaces of the pure metals, and the segregation energy of substitutional impurities to (100) surfaces

Additional details

Publishing Information

Journal Title
Phys. Rev., B: Condens. Matter
Journal Volume
33
Journal Issue
12
Series
Phys. Rev., B: Condens. Matter.
Journal Page Range
7983-7991
ISSN
0163-1829
CODEN
PRBMD