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

TLDR

The study presents a consistent set of embedding functions and pair interactions for the embedded‑atom method to model fcc metals Cu, Ag, Au, Ni, Pd, and Pt and their alloys. The functions were empirically fitted to sublimation energies, lattice constants, elastic constants, vacancy‑formation energies of the pure metals, and heats of solution of binary alloys, and validated by calculating vacancy and divacancy properties, self‑interstitial energies, surface energies, and segregation energies of substitutional impurities. The resulting EAM parameters accurately reproduce a wide range of bulk, defect, and surface properties for the fcc metals and their alloys.

Abstract

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.