【摘要】 为研究固态氢结构在60¹60GPa压力范围内的结构稳定性,采用第一性原理方法,计算了在60¹60GPa压力范围内固态氢Ⅱ相P6₃/m、P2₁/c、P6₃/mmc、Pca2₁和Ⅲ相C2/c 5个结构的热力学和动力学稳定性.计算结果表明,P6₃/m、C2/c和Pca2₁为候选结构,Pca2₁、P6₃/m和C2/c结构分别在60⁷8、78⁹0GPa和116¹60GPa的3个压力区间内稳定存在.更多还原

【Abstract】 To research the structural stability of the solid hydrogen structures, the thermodynamic and dynamic properties of the solid hydrogen structures of Ⅱ phase P6₃/m,P2₁/c,P6₃/mmc,Pca2₁ and Ⅲ phase C2/c were calculated by first-principles calculations under 60¹60GPa.The results suggest that that only P6₃/m,C2/c and Pca2₁ are competitive structures.The Pca2₁,P6₃/m,and C2/c structures can stably exist in the pressure range 60⁷8,78⁹0GPa,and 116¹60GPa,respectively.更多还原