Modelling technique trend (interatomic potential) to study the mineral surfaces: Review

Modelling technique trend

Authors

  • Asmaa Albaitai Alnahrain University
  • Saifaldeen M. Abdalhadi Al-Karkh University of science

Keywords:

Atomistic simulation methods, Interatomic Potential, Surface, Gulp and METADISE.

Abstract

Computational chemistry is another branch of chemistry that can be used to model the material which is based on the mathematical methods and combined that with the theories of the quantum mechanics. However, in this filed there are two different techniques or categories, classical interatomic potential and the electronic structure methodology. The aim of this paper is to describe how can modelling the structures and energetics of surface and interface processes of minerals surface, using the classical atomistic simulation methods. We will illustrate the types of potentials and some of Codes (Gulp and METADISE) which is needed to do these calculations to elucidate the structures and stabilities as well.

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Published

2020-10-02