Designing ABO3 crystal structure with Lennard-Jones interatomic potentials
Materials Science
2018-09-17 v1 Chemical Physics
Computational Physics
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.
Cite
@article{arxiv.1809.05345,
title = {Designing ABO3 crystal structure with Lennard-Jones interatomic potentials},
author = {Hui Zhang and Zhongwu Liu and Xichun Zhong and Dongling Jiao and Wanqi Qiu},
journal= {arXiv preprint arXiv:1809.05345},
year = {2018}
}
Comments
5 pages, 5 figures, 7 references