Liquid-Liquid Transition in Supercooled Silicon Determined by First-Principles Simulation
Liquid-Liquid Transition in Supercooled Silicon Determined by First-Principles Simulation
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DOI：
10.1103/physrevlett.102.075701
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发表时间：
2009-02-20
影响因子：
8.6
通讯作者：
Widom, M.
中科院分区：
文献类型：
--
作者：
Ganesh, P.;Widom, M.
第一性原理分子动力学模拟揭示了过冷元素硅的液-液相变。在T_c以下约1232 K和p（c）以上约-12 kB时两相共存。低密度相几乎是四配位的，在费米表面有一个赝能隙，而高密度相是更高度配位的，本质上是金属的。通过在低于T-c的压力-体积等温线中形成货车德瓦耳斯环观察到转变。
First-principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below T-c approximate to 1232 K and above p(c)approximate to-12 kB. The low-density phase is nearly tetracoordinated, with a pseudogap at the Fermi surface, while the high-density phase is more highly coordinated and metallic in nature. The transition is observed through the formation of van der Waals loops in pressure-volume isotherms below T-c.