Structure, Melting and Transport Properties of Binary Liquid Pd-Si Metal Alloys: Molecular Dynamics Simulations

Abstract

Quantum Sutton-Chen (Q-SC) potentials for molecular dynamic (MD) simulation were derived for the Pd-Si system, which were then used to obtain an atomistic description of melting and transport properties for palladium metal, metallic silicon and their alloys. Melting and structural properties were investigated by analysing the radial distribution function, enthalpy, density, and diffusion coefficient as a function of temperature. The agreement between the MD/Q-SC results and experimental values for the estimated melting points and structural properties was excellent for both pure elements: Pd and metallic Si, while melting of alloys was shown to be complicated by chemical association between the interacting constituents, which led to difficulty in the dissociation of long-range order and thus significant overshoot in calculated melting points owing to high heating rate for achievable MD execution.