Proposed power-functionN-body potential for the fcc structured metals Ag, Au, Cu, Ni, Pd, and Pt

Abstract

We propose, for the fcc structured Ag, Au, Cu, Ni, Pd, and Pt metals, an $N$-body potential with a simple power-function form, which significantly simplifies the fitting procedure and computation. The proposed potentials are able to correctly reproduce the lattice constants, cohesion energies, elastic constants, relative stabilities of different structures, formation energies of vacancy, and surface energies. In addition, the thermal properties, such as melting points and heat capacities, etc., are also satisfactorily determined from the proposed potentials. Moreover, the proposed potential is applied to calculate the trigonal and tetragonal paths between the fcc and bcc structures, and the calculated paths match well with those obtained from the first principles calculations.