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First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures
Liu, Min; Shi, Yongpeng; Liu, Mingfeng; Li, Dianzhong; Mo, Wenlin; Fa, Tao; Bai, Bin; Wang, Xiaolin; Chen, Xingqiu
2020-04-01
Source PublicationPROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
Volume30Issue:2Pages:251-259
AbstractThe 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 CmcmUH(3), Fmmm-UH4, R (3) over barm-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. M last, the electronic and mechanical properties of these seven novel structures have further been calculated.
DOI10.1016/j.pnsc.2020.01.019
WOS IDWOS:000562900700016
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/82976
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
Liu, Min,Shi, Yongpeng,Liu, Mingfeng,et al. First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures[J]. PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL,2020,30(2):251-259.
APA Liu, Min.,Shi, Yongpeng.,Liu, Mingfeng.,Li, Dianzhong.,Mo, Wenlin.,...&Chen, Xingqiu.(2020).First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures.PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL,30(2),251-259.
MLA Liu, Min,et al."First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures".PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL 30.2(2020):251-259.
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