Abstract
We report constant-pressure first-principles molecular-dynamics simulations on liquid-liquid phase transition of phosphorus. By compressing a low-pressure liquid composed of tetrahedral P4 molecules, a structural transition from a molecular to polymeric liquid (a high-pressure liquid) observed in the recent experiment by Katayama et al. [Nature 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 temperatures.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have