The Effect of Pressure on Temperature System of ZnO a Molecular Dynamics Prediction

Yahia Chergui

Abstract

Zinc oxide is a promising semiconductor, due to the chemical bonds; they are between covalent and ionic. This bonding plays a dramatic role in thermodynamic properties under extended pressure and temperature. In this work we analyze the behavior of the effect of pressure on the system temperature of ZnO wurtzite structure; we have been investigated equilibrium parallel molecular dynamics technique and dlpoly_4, using RAVEN supercomputer of Cardiff University(UK), to simulate the evolution in time of system temperature and its equilibrium time in isothermal and isobaric ensemble. Our system contains 2916 atoms of ZnO wurtzite type, under the ranges of pressure 0-200(GPa) and temperature 300-3000(K), where the interatomic interactions are modeled by Buckingham and Coulomb potential for short and long-range interactions respectively; we used equilibrium time of system temperature to know the effect of pressure. Due to the lack of information about the effect of pressure on system temperature, under previous conditions, our results are still a prediction which needs confirmation in future. The thermodynamic behaviors of ZnO have huge importance in nanoscale and macroscale, especially in medicine, pharmacy and geophysics fields.