Sheppard D, Mazevet S, Cherne F J, Albers R C, Kadau K, Germann T C, Kress J D, Collins L A
Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
CEA, DAM, DIF, 91287 Arapajon Cedex, France.
Phys Rev E Stat Nonlin Soft Matter Phys. 2015 Jun;91(6):063101. doi: 10.1103/PhysRevE.91.063101. Epub 2015 Jun 1.
Quantum molecular dynamics (QMD) simulations are used to calculate the equation of state, structure, and transport properties of liquid gallium along the principal shock Hugoniot. The calculated Hugoniot is in very good agreement with experimental data up to a pressure of 150 GPa as well as with our earlier classical molecular dynamics calculations using a modified embedded atom method (MEAM) potential. The self-diffusion and viscosity calculated using QMD agree with experimental measurements better than the MEAM results, which we attribute to capturing the complexity of the electronic structure at elevated temperatures. Calculations of the DC conductivity were performed around the Hugoniot. Above a density of 7.5 g/cm(3), the temperature increases rapidly along the Hugoniot, and the optical conductivity decreases, indicating simple liquid metal behavior.
量子分子动力学（QMD）模拟用于计算液态镓沿主冲击雨贡纽曲线的状态方程、结构和输运性质。计算得到的雨贡纽曲线与高达150 GPa压力下的实验数据以及我们早期使用修正嵌入原子方法（MEAM）势进行的经典分子动力学计算结果非常吻合。使用QMD计算得到的自扩散系数和粘度比MEAM结果与实验测量值更吻合，我们将此归因于QMD能够捕捉高温下电子结构的复杂性。在雨贡纽曲线附近进行了直流电导率的计算。密度高于7.5 g/cm³时，沿雨贡纽曲线温度迅速升高，光导率降低，表明呈现简单液态金属行为。
