Abstract

Molecular dynamics simulation is being widely applied in condensed matter physics, rather Monte Carlo simulation, whenever the dynamic properties are of much interest. Particulary of equilibrium and non-equilibrium phenomena, transport phenomena, diffusivity, specific heat and phase transitions etc. Therefore, we have used this method, in order to obtain more informations about the structural, elastic and thermodynamic properties of ZnS_0.25Se_0.75, ZnS_0.5Se_0.5 and ZnS_0.75Se_0.25. We have also predicted the disorder effect (bowing parameter).

We have used molecular simulation coupled with the empirical interatomic potentials on the Tersoff which include the three-body interatomic interactions.

We have proposed empirical potentials of Tersoff parameters of ZnSxSe1-x for x = 0.25, x = 0.50 and

x = 0.75. We have tested the validity of our fitting of empirical interatomic potentials parameters by calculating the physical properties. Overall, the results are in good agreement with other calculations.

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