title: Liquid-liquid phase transitions of phosphorus via constant-pressure first-principles molecular dynamics simulations.
abstract: Pressure-induced phase transitions in liquid phosphorus have been studied by constant-pressure first-principles molecular dynamics simulations. By compressing a low-pressure liquid which consists of the tetrahedral P4 molecules, a structural phase transition from the molecular to polymeric liquid (a high-pressure phase) observed in the recent experiment by Katayama et al. [Nature (London) 403, 170 (2000)] was successfully realized. It is found that this transition is caused by a breakup of the tetrahedral molecules with large volume contraction. The same transition is also realized by heating. This indicates that only the polymeric liquid can stably exist at high temperature.
authors.affiliation: Computational Science Division, RIKEN (The Institute of Physical and Chemical Research), 2-1 Hirosawa, Wako Saitama 351-0198, Japan. tetsuya@atlas.riken.go.jp
authors.forename: T
authors.initials: T
authors.lastname: Morishita