| First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures | |
| Liu, Min1,2; Shi, Yongpeng1,2; Liu, Mingfeng1,2; Li, Dianzhong1; Mo, Wenlin3; Fa, Tao3; Bai, Bin3; Wang, Xiaolin3; Chen, Xingqiu1 | |
| Corresponding Author | Fa, Tao(tao_fa@qq.com) ; Chen, Xingqiu(xingqiu.chen@imr.ac.cn) |
| 2020-04-01 | |
| Source Publication | PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
 |
| ISSN | 1002-0071 |
| Volume | 30Issue:2Pages:251-259 |
| 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 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. |
| Keyword | Uranium hydrides Structure search Electronic properties Mechanical properties First-principles calculations |
| Funding Organization | Science Challenging Project ; National Science Foundation of China |
| DOI | 10.1016/j.pnsc.2020.01.019 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Science Challenging Project[No.TZ2016004] ; National Science Foundation of China[51701193] |
| WOS Research Area | Materials Science ; Science & Technology - Other Topics |
| WOS Subject | Materials Science, Multidisciplinary ; Multidisciplinary Sciences |
| WOS ID | WOS:000562900700016 |
| Publisher | ELSEVIER SCIENCE INC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/140317 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Fa, Tao; Chen, Xingqiu |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China 3.China Acad Engn Phys, Inst Mat, Jiangyou 621907, Sichuan, Peoples R China |
| 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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