Liquid-Liquid Critical Point in Phosphorus

TL;DR

This paper investigates the liquid-liquid phase transition in phosphorus using ab-initio molecular dynamics, identifying a critical point and analyzing fluctuations near it, advancing understanding of phase behavior in this element.

Contribution

It provides the first ab-initio simulation-based modeling of phosphorus's liquid-liquid transition and locates the critical point in its phase diagram.

Findings

Liquid-liquid coexistence curve mapped

Critical point identified and characterized

Large fluctuations observed near the critical point

Abstract

The study of liquid-liquid phase transition has attracted considerable attention. One interesting example of such phenomenon is phosphorus for which the existence a first-order phase transition between a low density insulating molecular phase and a conducting polymeric phase has been experimentally established. In this paper, 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.