A simple environment-dependent overlap potential and Cauchy violation in solid argon
Abstract
We develop an analytic and environment-dependent interatomic potential for the overlap repulsion in solid argon, based on an approximate treatment of the non-orthogonal Tight-Binding theory for the closed-shell systems. The present model can well reproduce the observed elastic properties of solid argon including Cauchy violation at high pressures, yet very simple. A useful and novel analysis is given to show how the elastic properties are related to the environment-dependence incorporated into a generic pairwise potential. The present study has a close link to the broad field of computational materials science, in which the inclusion of environment dependence in short-ranged repulsive part of a potential model is sometimes crucial in predicting the elastic properties correctly.
Keywords
Cite
@article{arxiv.cond-mat/0701179,
title = {A simple environment-dependent overlap potential and Cauchy violation in solid argon},
author = {Masato Aoki and Tatsuya Kurokawa},
journal= {arXiv preprint arXiv:cond-mat/0701179},
year = {2009}
}
Comments
10 pages, 3 figures