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October 6, 1980Physical Review Letters3,748 citations

Crystal Structure and Pair Potentials: A Molecular-Dynamics Study

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MPMichele ParrinelloARA. Rahman

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Abstract

With use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell, it is shown that different pair potentials lead to different crystal structures.

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Cite This Study

Parrinello et al. (1980) studied this question.

synapsesocial.com/papers/69d7b5a70a5b166600f3079dhttps://doi.org/10.1103/physrevlett.45.1196
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