eng Science and Education Publishing Journal of Materials Physics and Chemistry 2333-4444 2017-07-18 5 1 20 31 10.12691/jmpc-5-1-3 JMPC2017513 article Muhammad Faruq 1 Antoine Villesuzanne 1 2 Meilan Guo 2 Guosheng Shao gsshao@zzu.edu.cn 2 3 Institute for Renewable Energy and Environmental Technologies, University of Bolton, Bolton, UK 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. http://pubs.sciepub.com/jmpc/5/1/3/jmpc-5-1-3.pdf metal and metalloid alloys quantum Sutton-Chen potentials solid-liquid transition structural properties molecular dynamic simulation