冲击甲烷非金属-金属相变的量子分子动力学模拟
Quantum molecular dynamics simulations for the nonmetal-metal transition in shocked methane
摘要：
我们已经进行了量子分子动力学模拟冲击压缩下的甲烷高达80 GPa。我们获得了良好的协议与现有的实验数据的主要Hugoniot，来自状态方程。系统地研究了电导率谱、单粒子态密度和Hugoniot点处超原胞上的电荷分布，结果表明，冲击态甲烷向金属态的转变发生在甲烷解离成氢分子和长链烷烃的密度附近.通过对关联函数的分析，预测了甲烷冲击后的化学图像。在通常的假设用于高压建模的甲烷，我们发现，没有钻石状的配置发生在整个密度-温度范围内的研究。
英文摘要：
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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