液态二氧化硅中键合到原子跃迁对TPa压力的性质
Nature of the bonded-to-atomic transition in liquid silica to TPa pressures
摘要：
第一性原理计算和分析的热力学，结构和电子性质的液体SiO $_2$的特点键合到原子的过渡在0.1- 1.6 TPa和10 $^4$-10 $^5$ K（1- 7 eV），高能量密度制度有关了解行星内部。我们发现强离子键，成为短暂的过渡期间，由于高动力学，与敏感性的转变温度的压力，和我们计算的Hugoniots同意与过去的实验数据。这些结果通过澄清早期地球和大型行星的“岩石”（氧化物）成分中键离解过程的性质，调和了以前的实验和理论发现。
英文摘要：
First-principles calculations and analysis of the thermodynamic, structural, and electronic properties of liquid SiO$_2$ characterize the bonded-to-atomic transition at 0.1--1.6 TPa and 10$^4$--10$^5$ K (1--7 eV), the high-energy-density regime relevant to understanding planetary interiors. We find strong ionic bonds that become short-lived due to high kinetics during the transition, with sensitivity of the transition temperature to pressure, and our calculated Hugoniots agree with past experimental data. These results reconcile previous experimental and theoretical findings by clarifying the nature of the bond dissociation process in early Earth and "rocky" (oxide) constituents of large planets.
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