A Molecular Dynamics Study of the Effect of Coulomb Buckingham Potential on Equilibrium Structural Properties of Calcium Titanate Perovskite

Document Type

Article

Publication Date

Summer 8-2022

Abstract

The demand on new and highly efficient energy conversion systems and many other advanced applications have suggested perovskites to be important future candidate materials. Though a lot of work has been done to understand and model their structure and properties, further investigation is still needed. Consequently, the development and enhancement of computational methods including molecular dynamics and quantum chemical calculations is one of the main issues regarding the understanding and optimization of perovskites. In this work, Coulomb Buckingham interatomic potential function is investigated to analyze the structure of Calcium Titanate CaTiO3 through the application of Molecular Dynamics via LAMMPS open source code. The results are compared with the results of other potential functions representations, namely Vashishta-Rahman (VR) and Lennard-Jones (LJ) potentials. The understanding of the effect of potential representation on structural properties would lead to deduction of mechanical and thermal properties and to building a platform for adapting the different types of oxide perovskites, or even nonorganic halide perovskites, to enhance their technological aspects. The VR interaction potential was previously proven to be the most effective for describing the phase changes of perovskites and to match the experimental observations. It was also proven in previous studies that the radial distribution function (RDF) undergoes essential changes when replacing LJ with VR. According to the findings of this study, Buckingham potential is shown to produce much closer results to VR than LJ of the radial distribution function.

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