High-pressure diamondlike liquid carbon
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.
|Journal||Phys. Rev. B|
Ghiringhelli, L. M, Los, J. H, Meijer, E. J, Fasolino, A, & Frenkel, D. (2004). High-pressure diamondlike liquid carbon. Phys. Rev. B, 69(Article number: 100101), 1–4. doi:10.1103/physrevb.69.100101