Molecular Dynamics Study of Cerussite Behavior Under High-Pressure

EasyChair Preprint 8523

Abstract

A mechanical properties study of carbonate minerals is an interesting subject in engineering. The behavior of single crystal structure of Cerussite (PbCO3) under high pressures has been investigated in this study. To this end, the Cerussite behavior under pressure is evaluated for pressures varying between (0 and 20 GPa). Several theoretical studies based on the atomic scale simulations have been carried out to develop interatomic potentials describing the carbonate minerals. The numerical analyses were conducted using molecular dynamics simulation based on energy minimization technique through an interatomic interactions potential. The numerical simulation has performed in two stages, in the first stage, the structural properties of (PbCO3) has been evaluated. The results of examining the Cerussite behavior under high-pressure in the second stage have demonstrated possible phase transition around pressure of (18 GPa) which is in good agreement with some studies.

Keywords :                                                

Phase  transition; Cerussite ; molecular dynamics simulation; high-pressure.

Keyphrases: Cerussite, Transition de phase, dynamique moléculaire, haute pression

@booklet{EasyChair:8523,
  author    = {Brahim Khalil Benazzouz},
  title     = {Molecular Dynamics Study of Cerussite Behavior Under High-Pressure},
  howpublished = {EasyChair Preprint 8523},
  year      = {EasyChair, 2022}}