Yang Manyi, Karmakar Tarak, Parrinello Michele
Italian Institute of Technology, Via Melen 83, 16152 Genova, Italy.
Phys Rev Lett. 2021 Aug 20;127(8):080603. doi: 10.1103/PhysRevLett.127.080603.
The study of liquid-liquid phase transitions has attracted considerable attention. One interesting example of this phenomenon is phosphorus, for which the existence of a first-order phase transition between a low density insulating molecular phase and a conducting polymeric phase has been experimentally established. In this Letter, we model this transition by an ab initio quality molecular dynamics simulation and explore a large portion of the liquid section of the phase diagram. We draw the liquid-liquid coexistence curve and determine that it terminates into a second-order critical point. Close to the critical point, large coupled structure and electronic structure fluctuations are observed.
液-液相转变的研究已经引起了相当大的关注。这种现象的一个有趣例子是磷，实验已经证实，在低密度绝缘分子相和导电聚合物相之间存在一级相变。在本信函中，我们通过从头算质量分子动力学模拟对这种转变进行建模，并探索相图液相部分的很大一部分。我们绘制了液-液共存曲线，并确定它终止于一个二级临界点。在临界点附近，观察到了大的耦合结构和电子结构涨落。
