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


Molecular Simulation, 2023 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Publication Date: 2023
  • Doi Number: 10.1080/08927022.2023.2267681
  • Journal Name: Molecular Simulation
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, Metadex, zbMATH, Civil Engineering Abstracts
  • Keywords: hypernetted-chain theory, Magnesium phosphide, model potential, molecular dynamics simulation, static and dynamic properties
  • Yıldız Technical University Affiliated: Yes


The 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.