Title: Enthalpy behavior of ZnO zinc blende structure under isobaric and isothermal ensembles a MD computation

Abstract

In this work we used Parallal Molecular Dynamics and DL_POLY_4 (calculations ran on RAVEN supercomputer of Cardiff University) to analyze enthalpy behavior of ZnO Zinc Blende structure under different pressures and temperatures. Our system is formed from 5832 atoms of ZnO (2916 atoms of Zn+2 and 2916 atoms of O-2), the interatomic interactions are modeled by Coulomb-Buckingham Potential for short and long-range, the range of temperature is 300-3000K and for pressure is 0-100GPa. Although no more data under previous conditions our results are in the vicinity of available experimental and theoretical information. This work is very important in nanoscale of time and space and in different sectors of industry.