论文标题
稳定的固体分子氢从经过扩散量子卡洛训练的机器学习电势高于900k以上
Stable solid molecular hydrogen above 900K from a machine-learned potential trained with diffusion Quantum Monte Carlo
论文作者
论文摘要
我们使用用量子蒙特卡洛力和能量训练的机器学习的原子质潜力来调查使用路径积分分子动力学的高压分子氢的相图。除了HCP和C2/C-24阶段外，我们还发现了两个新的稳定相，两者都在FMMM-4结构中具有分子中心，并通过温度分子取向过渡分开。高温各向同性FMMM-4相具有比以前估计的更高温度（1450K）在更高温度（1450k）的最高熔融线，并越过1200K和200GPA的液体液体过渡线。
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 (1450K at 150GPa) than previously estimated and crosses the liquid-liquid transition line around 1200K and 200GPa.
