Publications Internationales

Permanent URI for this collectionhttps://dspace.univ-boumerdes.dz/handle/123456789/13

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Author: search.filters.author.Chergui, YahiaSubject: search.filters.subject.Temperature

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    Phase Transition and Atomic Distances Behavior of ZnO Rocksalt Structure under Extended Pressure: a Parallel and Equilibrium MD Computation Yahia Chergui
    (Preprints, 2023) Chergui, Yahia; Ouatizerga, Abd elaziz; Salah, Essma Redouane
    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.
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    Behavior of phase transition of ZnO in nanoscale of time a molecular dynamics computation
    (IOP Publishing, 2021) Chergui, Yahia; Aouaroun, Tahar; Hadley, Mark J; Chemam, Rafik; Ouatizerga, A.
    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