Finnis–Sinclair potentials for fcc Au–Pd and Ag–Pt alloys

Abstract

Abstract The thermal and mechanical properties of Au, Pd, Ag, Pt pure metals and their alloys Au–Pd and Ag–Pt are studied using molecular dynamics simulations. The Finnis–Sinclair potential is used to describe the atomic interactions. Lattice constants and elastic constants of Au3Pd, AuPd, AuPd3, Ag3Pt, AgPt and AgPt3 at different temperatures are predicted for the first time. The melting temperatures of these alloys are also calculated. Furthermore, the values of lattice constants, elastic constants and melting temperatures of pure metals Au, Pd, Ag, and Pt are calculated for comparison. By comparing the simulation results of pure metals and alloys, it is found that for Au3Pd, AuPd, AuPd3 and Ag3Pt, lattice constants, elastic constants and melting temperatures lie between those of their components. For AgPt and AgPt3, the values of shear modulus C44 and melting temperatures are higher than those for both Ag and Pt pure metals.