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Titre: Behavior of phase transition of ZnO in nanoscale of time a molecular dynamics computation
Auteur(s): Chergui, Yahia
Aouaroun, Tahar
Hadley, Mark J
Chemam, Rafik
Ouatizerga, A.
Mots-clés: ZnO
MD
Phase transition
Pressure
Temperature
Date de publication: 2021
Editeur: IOP Publishing
Collection/Numéro: Materials Research Express/ (2021);pp. 1-10
Résumé: The phase transition of Zinc Oxide Wurtzite structure is investigated at the nanoscale of time using Equilibrium time of total energy in isobaric and isothermal ensemble. The calculations ran on the RAVEN supercomputer of Cardiff University employing Molecular Dynamics simulation and DL_POL_4 software, the short and long-range interatomic interactions modeled by Bukingham-Coulomb potential. In this work we used low and high range of pressure and temperature of 0-30 GPa and 40-200 GPa, and 300-500 K and 1500-3000 K respectively. Although no data about confirming phase transition using equilibrium time of total energy as our knowledge, our results are in agreement with the classical method but are still a prediction which needs experimental confirmation. This work has great importance in nanotechnology and many industrial and academic sectors
URI/URL: http://dlibrary.univ-boumerdes.dz:8080/handle/123456789/6472
ISSN: 0957-4484
Collection(s) :Publications Internationales

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