Abstract The systematic investigation on the U–H binary system up to 300 GPa has been performed by means of first-principles calculations in combination with the variable-composition evolutionary algorithm. Twenty uranium hydrides, including UHx (x = 1, 2, 3, 4, 5, 6, 7, 8, 9, 17), U2Hy (y = 3, 5, 7, 13, 15, 17), U3H8, U3H10, U4H5 and U4H9 have been found under different pressures. Besides thirteen compounds that are in nice agreement with previously reported structural search, new uranium hydrides in terms of the derived convex hull of the formation enthalpies have also been found in the present investigation. These seven novel compounds including Cmcm-UH3, Fmmm-UH4, R 3 ‾ m-U2H7, Pm–U2H15, Cm–U3H8, C2–U4H9 and C2/m-U4H5, are found to be dynamically and thermodynamically stable, and their stable pressure range has been determined. At last, the electronic and mechanical properties of these seven novel structures have further been calculated.

中文翻译：

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不同压力下新型氢化铀电子和力学性能的第一性原理综合研究

摘要 利用第一性原理计算结合变组分演化算法，对高达300 GPa的U-H双星系统进行了系统研究。二十种铀氢化物，包括 UHx (x = 1, 2, 3, 4, 5, 6, 7, 8, 9, 17), U2Hy (y = 3, 5, 7, 13, 15, 17), U3H8, U3H10 、U4H5 和 U4H9 在不同的压力下被发现。除了与先前报道的结构搜索非常一致的 13 种化合物外，本研究还发现了新的铀氢化物，根据地层焓的衍生凸包。这七种新化合物包括 Cmcm-UH3、Fmmm-UH4、R 3 ‾ m-U2H7、Pm-U2H15、Cm-U3H8、C2-U4H9 和 C2/m-U4H5，被发现在动态和热力学上是稳定的，并且它们的稳定性压力范围已确定。最后，