论文标题

使用第一原理计算机模拟研究中的非理想混合效果

Nonideal Mixing Effects in Warm Dense Matter Studied with First-Principles Computer Simulations

论文作者

Militzer, Burkhard, Gonzalez-Cataldo, Felipe, Zhang, Shuai, Whitley, Heather D., Swift, Damian C., Millot, Marius

论文摘要

我们通过计算BN,MGO和MGSIO_3的休克Hugoniot曲线来研究温度密集物质(WDM)方面的非理想混合效应。首先,我们从完全相互作用系统的状态方程(EOS)得出这些曲线,这些曲线是在高温和较低温度下的高温和密度功能分子动力学模拟下使用路径积分蒙特卡洛计算的组合获得的。然后,我们在恒定压力和温度下使用理想的混合近似值来从单个元素的EOS表中重新降低这些Hugoniot曲线。我们发现,线性混合近似在高于2*10^5 K的温度下非常有效,其中电击压缩比超过〜3.2。每种化合物的Hugoniot曲线的形状得到很好的再现。由于L和K壳电子的电离而出现了增加的冲击压缩区域,并且具有很高的精确度,并且在Hugoniot曲线上的最大压缩比得到很好的表示。在L壳电离状态的开始附近看到了一些偏差,其中理想混合近似无法很好地再现完全相互作用的系统中的电离平衡。这种近似在较低的温度下也分解,在较低的温度下,化学键起进口的作用越来越多。但是,结果表明,WDM制度中二元和三元混合物的平衡性能可以从单个元素的EOS表中得出。这大大简化了WDM和等离子体阶段中二进制和三元混合物的表征,否则,这需要大量更昂贵的计算机计算机计算机模拟。

We study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO_3. First, we derive these curves from the equations of state (EOS) of the fully interacting systems, which were obtained using a combination of path integral Monte Carlo calculations at high temperature and density functional molecular dynamics simulations at lower temperatures. We then use the ideal mixing approximation at constant pressure and temperature to rederive these Hugoniot curves from the EOS tables of the individual elements. We find that the linear mixing approximation works remarkably well at temperatures above ~2*10^5 K, where the shock compression ratio exceeds ~3.2. The shape of the Hugoniot curve of each compound is well reproduced. Regions of increased shock compression, that emerge because of the ionization of L and K shell electrons, are well represented and the maximum compression ratio on the Hugoniot curves is reproduced with high precision. Some deviations are seen near the onset of the L shell ionization regime, where ionization equilibrium in the fully interacting system cannot be well reproduced by the ideal mixing approximation. This approximation also breaks down at lower temperatures, where chemical bonds play an increasingly import role. However, the results imply that equilibrium properties of binary and ternary mixtures in the regime of WDM can be derived from the EOS tables of the individual elements. This significantly simplifies the characterization of binary and ternary mixtures in the WDM and plasma phases, which otherwise requires large numbers of more computationally expensive first-principles computer simulations.

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