Title : Comparison between total volume of ZnO wurtzite, rocksalt, and zinc blend structures under isobaric and isothermal ensembles a MD computation
In this work we used Parallal Molecular Dynamics and DL_POLY_4 to comparebetween the total volume of ZnO wurtzite, rocksalt, and zinc blend structures under different pressures and temperatures. Our system is formed from 5832 atoms of ZnO for rocksalt and zinc blend(2916 atoms of Zn+2 and 2916 atoms of O-2) and 2916 atoms of ZnO for wurtzite, 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.