Liquid-Liquid Critical Point in Phosphorus
Manyi Yang, Tarak Karmakar, Michele Parrinello
Abstract
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.
Topics & Concepts
Critical point (mathematics)Phase diagramLiquid liquidPhase transitionMaterials scienceQuantum critical pointTransition pointChemical physicsCondensed matter physicsPhase (matter)Liquid crystalMolecular dynamicsLiquid phaseQuantum phase transitionPhysicsThermodynamicsChemistryQuantum mechanicsChromatographyMathematicsMathematical analysisSpectroscopy and Quantum Chemical StudiesAdvanced Thermodynamics and Statistical MechanicsMachine Learning in Materials Science