Theoretical study on UH4, UH8 and UH10 at high pressure

摘要

Stable structures of uranium hydrides at 0-550 GPa were studied using genetic algorithm (GA) combined with density functional theory calculations. We investigated two stoichiometries of U-H system, UH4 and UH10 at high pressure, and properties of UH4, UH8 and UH10. The study found that UH8 is the most stable phase at 100-550 GPa, UH4 is a stable phase at 100-550 GPa, and UH10 could become stable over 450 GPa. For UH10, the most phase is Fm (3) over barm, which was found to be a superconductor with the transition temperature T-c = 51,21, 12, 10 and 15 K at 100, 200, 300, 400 and 550 GPa, respectively. (C) 2018 Elsevier B.V. All rights reserved.