Molecular Dynamics Simulation of ZnS using Interatomic Potentials

Constant temperature molecular dynamics simulations have been performed on ZnS at different temperatures ranging from 300 K to 1400 K with the objective of establishing and validating the temperature dependent structural and thermodynamic properties. The simulations were carried out in canonical ensemble (NVT) using Lennard‐Jones pair potential. Radial distribution functions have been calculated. RDF peaks are found to be broadened and decrease in heights with increasing temperature, reflecting enhanced atomic motions. Energy temperature graph does not show any break, however a break in the specific heat curve and a λ type transformation are observed indicating second order phase transformation. Mean Square Displacement (MSD) for Zn and S atoms separately have been measured and almost identical graph were obtained. The MSD curve exhibits the existence of maximum disorderness at 1100 K and 1400 K which indicates phase transformations around them.