Pressure and temperature induced crystallization of liquid phosphorus under high pressure

We report first-principles molecular dynamics (FPMD) simulations of crystallization of liquid phosphorus. To obtain stable crystal structures in our small system and short simulation time, the change of the MD cell shape in addition to the cell volume is incorporated (constant-pressure FPMD). Both compression and quenching successfully induced crystallization to a distorted simple cubic structure under high pressure, which is consistent with recent experiments on solid black phosphorus.