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A simple environment-dependent overlap potential and Cauchy violation in solid argon | | Masato Aoki
; Tatsuya Kurokawa
; | | Date: |
9 Jan 2007 | | Subject: | Materials Science | | 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. | | Source: | arXiv, cond-mat/0701179 | | Services: | Forum | Review | PDF | Favorites | |
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