First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures

Progress in Natural Science: Materials International

Dianzhong Li¹  Tao Fa¹  Yongpeng Shi¹  Xingqiu Chen²  Xiaolin Wang²  Min Liu³  Mingfeng Liu³  Bin Bai³  Wenlin Mo³ 

[1] School of Materials Science and Engineering, University of Science and Technology of China, 110016, Shenyang, Liaoning, China;Institute of Materials, China Academy of Engineering Physics, 621907, Jiangyou, Sichuan, China;Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016, Shenyang, Liaoning, China;

关键词: Uranium hydrides;    Structure search;    Electronic properties;    Mechanical properties;    First-principles calculations;   

DOI  :  

来源: DOAJ

【 摘 要 】

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, R3‾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.

【 授权许可】

Unknown