Designing ABO3 crystal structure with Lennard-Jones interatomic potentials

TL;DR

This paper demonstrates the design of ABO3 crystal structures using Lennard-Jones potentials through molecular dynamics simulations, without predefined lattices, and verifies the microstructure against ideal lattices.

Contribution

It introduces a method to generate ABO3 structures solely with LJ potentials and MD, without initial lattice assumptions, advancing crystal design techniques.

Findings

Successfully produced ABO3 crystal structures via MD simulation.

Microstructure analysis matches ideal lattice distributions.

LJ potentials effectively guide crystal formation.

Abstract

In this paper, our goal is to design ABO3 crystal structure with simple interatomic Lennard-Jones (LJ) potentials and without setting any initial Bravais lattice and it is carried out by molecular dynamics (MD) simulation. In the simulation, the equilibrium distances between atoms are determined by LJ potentials. For the identification of the microstructure of simulated system, we have calculated the distribution functions of both the angles between one atom and its nearest neighbors and the distances between atoms and compared the results with those of ideal lattices. The results have clearly shown that we have successfully produced ABO3 crystal structure by MD simulation.