Measurement of ZnO Atomic Distances under Isothermal and Isobaric Ensembles: A Molecular Dynamics Prediction

Zinc Oxide (ZnO) chemical bonds have stayed between covalent and ionic liaisons; this appears in its thermodynamic behavior and the atomic distances under extended pressure and temperature. In this work, the impact of pressure and temperature is focused on the distance between the atoms of unit cell O-O, O-Zn, and Zn-Zn (1458 atoms of O2- and 1458 of Zn2+) under the range of pressure (0-200 GPa) and temperature of range 300-3000K. Molecular Dynamics technique (MDs) and DL_POLY_4 software are employed on the RAVEN Supercomputer of Cardiff University (UK). The interatomic interactions are modeled using Buckingham potential for short-range and Coulomb potential for long-range. This paper calculates and confirms the effect of pressure and temperature on Zn-O bond length which is less than that on Zn-Zn and O-O bonds, the relationship of these lengths, standard error, standard deviation, the mean, the maximum values of the radial distribution function, the percentage of variation, and finally the validity of Buckingham’s potential for ionic and covalent chemical liaisons are reported. The obtained results are in the vicinity of available theoretical and experimental data; these results would have great importance in nanotechnology and technology fields, especially in Medicine and Pharmaceutics.