Liquid-Liquid Critical Point in Phosphorus

MY Yang and T Karmakar and M Parrinello, PHYSICAL REVIEW LETTERS, 127, 080603 (2021).

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.

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