Behavior of phase transition of ZnO in nanoscale of time a molecular dynamics computation

Abstract

The phase transition of Zinc Oxide Wurtzite structure is investigated at the nanoscale of time using Equilibrium time of total energy in isobaric and isothermal ensemble. The calculations ran on the RAVEN supercomputer of Cardiff University employing Molecular Dynamics simulation and DL_POL_4 software, the short and long-range interatomic interactions modeled by Bukingham-Coulomb potential. In this work we used low and high range of pressure and temperature of 0-30 GPa and 40-200 GPa, and 300-500 K and 1500-3000 K respectively. Although no data about confirming phase transition using equilibrium time of total energy as our knowledge, our results are in agreement with the classical method but are still a prediction which needs experimental confirmation. This work has great importance in nanotechnology and many industrial and academic sectors