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Article

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

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


Journal of Materials Physics and Chemistry. 2017, Vol. 5 No. 1, 20-31
DOI: 10.12691/jmpc-5-1-3
Copyright © 2017 Science and Education Publishing

Cite this paper:
Muhammad Faruq, Antoine Villesuzanne, Meilan Guo, 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.

Correspondence to: Guosheng  Shao, Institute for Renewable Energy and Environmental Technologies, University of Bolton, Bolton, UK. Email: gsshao@zzu.edu.cn

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.

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