Chemical Bonds Lengths of Zinc Oxide as a New Approach for Phase Transition Confirmation: A Parallel and Equilibrium MD Computation

ABSTRACT Parallel and Equilibrium Molecular Dynamics and DL_POLY_4 software were employed to predict the relationship between the behavior of ZnO chemical bonds lengths and the phase transition, using correlation function g (r) of Zn─Zn, Zn─O, and O─O pairs. Our system is composed of (5832 atoms of ZnO) rocksalt structure (2916 atoms of Zn 2+ and 2916 atoms of O 2− ), at a temperature of 300 (K) and under a pressure range of 0–400 (GPa). We have analyzed the lengths of ZnO bonds, the standard error, the standard deviation, the maximum of g ( r ), and the percentage of the variation of the bonds. The interatomic interactions were modeled by the potential of Buckingham for short‐range and Coulomb for long‐range interactions. The calculations were performed on the RAVEN Supercomputer of Cardiff University (UK). Our data are mostly in the vicinity of available information of bonds lengths; the rest can be deduced from the phase transition pressure to use it as a new approach for confirming the phase transition. However, the rest of our results remain predictive due to the lack of results at the extended pressures used in this work. These findings can be applied in industrial sectors, geophysics, medicine, and pharmacy, particularly in nanoscale and materials design.