Version 1
: Received: 25 September 2023 / Approved: 27 September 2023 / Online: 27 September 2023 (02:29:58 CEST)
How to cite:
Chergui, Y.; Ouatizerga, A.E.; Salah, E.R. Phase Transition and Atomic Distances Behavior of ZnO Rocksalt Structure under Extended Pressure: a Parallel and Equilibrium MD Computation. Preprints2023, 2023091739. https://doi.org/10.20944/preprints202309.1739.v1
Chergui, Y.; Ouatizerga, A.E.; Salah, E.R. Phase Transition and Atomic Distances Behavior of ZnO Rocksalt Structure under Extended Pressure: a Parallel and Equilibrium MD Computation. Preprints 2023, 2023091739. https://doi.org/10.20944/preprints202309.1739.v1
Chergui, Y.; Ouatizerga, A.E.; Salah, E.R. Phase Transition and Atomic Distances Behavior of ZnO Rocksalt Structure under Extended Pressure: a Parallel and Equilibrium MD Computation. Preprints2023, 2023091739. https://doi.org/10.20944/preprints202309.1739.v1
APA Style
Chergui, Y., Ouatizerga, A.E., & Salah, E.R. (2023). Phase Transition and Atomic Distances Behavior of ZnO Rocksalt Structure under Extended Pressure: a Parallel and Equilibrium MD Computation. Preprints. https://doi.org/10.20944/preprints202309.1739.v1
Chicago/Turabian Style
Chergui, Y., Abd elaziz Ouatizerga and Essma Redouane Salah. 2023 "Phase Transition and Atomic Distances Behavior of ZnO Rocksalt Structure under Extended Pressure: a Parallel and Equilibrium MD Computation" Preprints. https://doi.org/10.20944/preprints202309.1739.v1
Abstract
Zinc oxide (ZnO) as a semiconductor in its crystalline or amorphous form is still a promised material, especially under isobaric and isothermal ensembles. In this work, Parallel and Equilibrium Molecular Dynamics and DL_POLY_4 software are employed to predict the relationship between the behavior of ZnO chemical bonds and the phase transition literatures, 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 Zn2+ and 2916 atoms of O2-), under the temperature of 300 (K) and the range of pressure 0-400 (GPa). The lengths of ZnO bonds, the standard error, standard deviation, the maximum of g(r), and the percentage of the variation of the bonds are analyzed. The interatomic interactions are modeled by the potential of Buckingham for short-range and Coulomb for long-range interactions. The calculations were run 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 pressure of phase transition to use it as a new approach of phase transition confirmation. However, the rest of our results are still a prediction because of no results under extended pressure used in this work.
Keywords
pressure temperature; ZnO; MD; Chemical Bonds
Subject
Chemistry and Materials Science, Physical Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
