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

✍ Scribed by Foiles, S. M.; Baskes, M. I.; Daw, M. S.

• Book ID: 120538586
• Publisher: The American Physical Society
• Year: 1986
• Tongue: English
• Weight: 735 KB
• Volume: 33
• Category: Article
• ISSN: 1098-0121
• DOI: 10.1103/PhysRevB.33.7983

✦ Synopsis

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. 8 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 solu- tion of the binary alloys. The validity of the functions is tested by computing a wide range of prop- erties: 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.

-0.029 -0.001 Ag -0.038 -0.001 -0.074 0.005 -0.031 0.001 Au -0.128 0.011 -0.220 0.031 -0.100 0.015 Ni -0.004 -0.002 -0.029 0.001 -0.011 0.000 Pd -0.085 -0.001 -0.155