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

doi:10.1016/j.pnsc.2020.01.019

CORC > 金属研究所 > 中国科学院金属研究所

	First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures
	Liu, Min 1,3; Shi, Yongpeng 1,3; Liu, Mingfeng 1,3; Li, Dianzhong 1; Mo, Wenlin 2; Fa, Tao 2; Bai, Bin 2; Wang, Xiaolin 2; Chen, Xingqiu 1
刊名	PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
	2020-04-01
卷号	30 期号:2 页码:251-259
关键词	Uranium hydrides Structure search Electronic properties Mechanical properties First-principles calculations
ISSN号	1002-0071
DOI	10.1016/j.pnsc.2020.01.019
通讯作者	Fa, Tao(tao_fa@qq.com) ; Chen, Xingqiu(xingqiu.chen@imr.ac.cn)
英文摘要	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 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.
资助项目	Science Challenging Project[No.TZ2016004] ; National Science Foundation of China[51701193]
WOS研究方向	Materials Science ; Science & Technology - Other Topics
语种	英语
出版者	ELSEVIER SCIENCE INC
WOS记录号	WOS:000562900700016
资助机构	Science Challenging Project ; National Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/140315]
专题	金属研究所_中国科学院金属研究所
通讯作者	Fa, Tao; Chen, Xingqiu
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.China Acad Engn Phys, Inst Mat, Jiangyou 621907, Sichuan, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 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.