第一原理計算による高圧分子固体の探究‐液体リンの圧力及び温度誘起相転移

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.