Abstrato

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

Yahia Chergui

The technique of Molecular Dynamics simulation is used to analyze the effect of pressure on the system temperature of Zin Oxide using dl_poly_4 software. In order to analyze our data we use an extended range of pressure and temperature 0-200GPa and 300-3000K respectively, we study in this work the effect of low and high pressure on the system temperature, and its evolution in time where at high temperature and low pressure there is an oscillation of temperature around the equilibrium position.. The interatomic interaction is modeled by the Coulomb-Buckingham potential. Our data are in agreement with some available results due to no more work under the previous extreme conditions of pressure and temperature. This work has great importance in pharmacy, medicine, nanotechnology industry and in geophysics, but needs confirmation in future.