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High pressure diamond-like liquid carbon

Luca M. Ghiringhelli·Jan H. Los·Evert Jan Meijer·A. Fasolino·Daan Frenkel
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Abstract

We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We demonstrate that this unusual structural change is well reproduced by an empirical bond order potential with isotropic long range interactions, supplemented by torsional terms. In contrast, state-of-the-art short-range bond-order potentials do not reproduce this diamond structure. This suggests that a correct description of long-range interactions is crucial for a unified description of the solid and liquid phases of carbon.

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Luca M. Ghiringhelli, Jan H. Los, Evert Jan Meijer, A. Fasolino, Daan Frenkel. 2004-03-09. High pressure diamond-like liquid carbon. https://doi.org/10.1103/physrevb.69.100101

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