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arXiv · 1012.4888

Quantum molecular dynamics simulations for the nonmetal-metal transition in shocked methane

Dafang Li·Ping Zhang·Jun Yan
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Abstract

We have performed quantum molecular-dynamics simulations for methane under shock compressions up to 80 GPa. We obtain good agreement with available experimental data for the principal Hugoniot, derived from the equation of state. A systematic study of the optical conductivity spectra, one-particle density of states, and the distributions of the electronic charge over supercell at Hugoniot points shows that the transition of shocked methane to a metallic state takes place close to the density at which methane dissociates significantly into molecular hydrogen and some long alkane chains. Through analyzing the pair correlation function, we predict the chemical picture of the shocked methane. In contrast to usual assumptions used for high pressure modeling of methane, we find that no diamond-like configurations occurs for the whole density-temperature range studied.

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Dafang Li, Ping Zhang, Jun Yan. 2010-12-22. Quantum molecular dynamics simulations for the nonmetal-metal transition in shocked methane. https://doi.org/10.1103/physrevb.84.184204

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