相图
分子动力学
而量子蒙特卡罗
伦纳德琼斯势
蒙特卡罗方法
物理
凝聚态物理
相变
材料科学
直线(几何图形)
量子相变
各向同性
相(物质)
扩散
原子间势
氢
热力学
量子力学
几何学
统计
数学
作者
Hongwei Niu,Yubo Yang,Scott Jensen,Markus Holzmann,Carlo Pierleoni,David M. Ceperley
标识
DOI:10.1103/physrevlett.130.076102
摘要
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we find two new stable phases both with molecular centers in the Fmmm-4 structure, separated by a molecular orientation transition with temperature. The high temperature isotropic Fmmm-4 phase has a reentrant melting line with a maximum at higher temperature (1450 K at 150 GPa) than previously estimated and crosses the liquid-liquid transition line around 1200 K and 200 GPa.
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