论文标题
量子和温度对超水晶体结构的影响：路径积分分子动力学研究
Quantum and temperature effects on crystal structure of superhydride: A path integral molecular dynamics study
论文作者
论文摘要
通过经典和路径综合分子动力学模拟，我们研究了lah $ _ {10} $的压力温度（$ p $ - $ t $），以阐明温度和原子零点运动的影响。我们计算XRD模式并分析晶体结构的空间群。对于125 GPA $ \ LEQ P \ LEQ $ 150 GPA和$ t = 300 $ K，我们表明高度对称的$ fm \ bar {3} m $结构，对于超导性特别青睐，仅由温度效应稳定。另一方面，对于$ t = 200 $ k，温度和量子效应之间的相互作用对于实现$ fm \ bar {3} m $结构至关重要。对于$ P = $ 100 GPA和$ t = $ 300 K，我们发现该系统接近$ FM \ bar {3} M $结构与具有较低对称性的$ FM \ bar {3} M $结构之间的临界点。
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and analyze the space group of the crystal structures. For 125 GPa $\leq P\leq$ 150 GPa and $T=300$ K, we show that a highly symmetric $Fm\bar{3}m$ structure, for which superconductivity is particularly favored, is stabilized only by the temperature effect. On the other hand, for $T=200$ K, the interplay between the temperature and quantum effects is crucial to realize the $Fm\bar{3}m$ structure. For $P=$100 GPa and $T=$300 K, we find that the system is close to the critical point of the structural phase transition between the $Fm\bar{3}m$ structure and those with lower symmetries.
