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A simple environment-dependent overlap potential and Cauchy violation in solid argon

Masato Aoki·Tatsuya Kurokawa
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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.

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Masato Aoki, Tatsuya Kurokawa. 2007-01-09. A simple environment-dependent overlap potential and Cauchy violation in solid argon. https://doi.org/10.1088/0953-8984%2F19%2F23%2F236228

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