High pressure diamond-like liquid carbon

Details High pressure diamond-like liquid carbon High pressure diamond-like liquid carbon

2004-03-09

arxiv.org/abs/cond-mat/0403250v1

Phys. Rev. B 69, 100101(R) (2004)

Physics

Condensed Matter

Other Condensed Matter

4 pages, 5 figures

Scientific paper

10.1103/PhysRevB.69.100101

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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