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

Muhammad Faruq¹, Antoine Villesuzanne^{1, 2}, Meilan Guo¹ and Guosheng Shao^{1, 3,}

¹Institute for Renewable Energy and Environmental Technologies, University of Bolton, Bolton, UK

²CNRS, ICMCB, University of Bordeaux, Pessac, France

³State Centre for International Cooperation on Designer Low-carbon & Environmental Materials, Zhengzhou University, Zhengzhou, China

Cite this paper:
Muhammad Faruq, Antoine Villesuzanne, Meilan Guo and Guosheng Shao. Structure, Melting and Transport Properties of Binary Liquid Pd-Si Metal Alloys: Molecular Dynamics Simulations. Journal of Materials Physics and Chemistry. 2017; 5(1):20-31. doi: 10.12691/jmpc-5-1-3

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.

Keywords:
metal and metalloid alloys quantum Sutton-Chen potentials solid-liquid transition structural properties molecular dynamic simulation

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