SourcePhysical Review. B, Condensed Matter and Materials Physics, 69, 10, (2004), pp. 100101-1-100101-4
Article / Letter to editor
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Theory of Condensed Matter
Physical Review. B, Condensed Matter and Materials Physics
SubjectSolid State Chemistry; Theory of Condensed Matter
We report density-functional based molecular-dynamics simulations, which show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local threefold coordination to a "diamondlike" 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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