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Titre: | Phase Transition and Atomic Distances Behavior of ZnO Rocksalt Structure under Extended Pressure: a Parallel and Equilibrium MD Computation Yahia Chergui |
Auteur(s): | Chergui, Yahia Ouatizerga, Abd elaziz Salah, Essma Redouane |
Mots-clés: | Pressure Temperature ZnO Chemical bonds MD |
Date de publication: | 2023 |
Editeur: | Preprints |
Résumé: | 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. These data have huge importance, as it is required to be used in many industrial sectors, geophysics,
Medicine, and Pharmacy, especially in nanoscale and materials design. |
URI/URL: | doi: 10.20944/preprints202309.1739.v1 http://dlibrary.univ-boumerdes.dz:8080/handle/123456789/12791 |
Collection(s) : | Publications Internationales
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