Molecular dynamics and integral equation study of the structure and dynamics of solid and liquid magnesium phosphide

ABSTRACTThe static structure and self-ionic transport in solid and molten magnesium phosphide (Mg3P2) are investigated by means of the molecular dynamics simulation and the hypernetted-chain theory of liquids using a newly developed semiempirical pairwise potential. Parameters of the potential were fitted to the lattice constant and bulk modulus, and then it was tested in NVE ensemble simulation at 300 K at which X-ray powder diffraction pattern was correctly reproduced. The static structure and the dynamics of self-ion transport were investigated in NPT simulations between 300 and 1500 K. The temperature evolution of the radial distribution functions, coordination numbers, mean square displacements, self-diffusion coefficients and solid–liquid transition were established at solid and liquid phases that will be informative for the thermoelectronic, optoelectronic and energy storage applications of the magnesium phosphide.KEYWORDS: Magnesium phosphidemodel potentialstatic and dynamic propertiesmolecular dynamics simulationhypernetted-chain theory AcknowledgmentsThe authors would like to acknowledge that this paper is submitted in partial fulfilment of the requirements for PhD degree at Yildiz Technical University.Disclosure statementNo potential conflict of interest was reported by the author(s).