Title : Effect of isobaric and isothermal ensemble on ZnO bonds a computational prediction
Abstract:
Parallel molecular dynamics becomes today a powerful tool for computational calculations for material sciences, due to its speed and nanoscale of space and time. In this prediction we will use the RAVEN supercomputer of Cardiff University (UK) and the software of dl_poly_4 to find the behavior of bond length of ZnO wurtzite type of 2916 atoms (1458 atoms of Zn+2 and 1458 atoms of O-2). Our system will be effected by thermal and isobaric system in the range of 0-200GPa and 300- 3000K of pressure and temperatures respectively. In this work we search to study the effect of pressure and temperature on the bond length of chemical liaison between each two atoms Zn-Zn, Zn-O, and O-O. Although no more data under previous conditions of pressure and temperature, our results are in agreement with available data. These information have a great important in technology and nanotechnology because permit us to know the behavior of ZnO bond length in nanoscale which effect on the macroscopic properties of this material.
