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

doi:10.1016/j.pnsc.2020.01.019

IMR OpenIR

	First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures
	Liu, Min 1,2; Shi, Yongpeng 1,2; Liu, Mingfeng 1,2; Li, Dianzhong 1; Mo, Wenlin 3; Fa, Tao 3; Bai, Bin 3; Wang, Xiaolin 3; Chen, Xingqiu 1
通讯作者	Fa, Tao(tao_fa@qq.com) ; Chen, Xingqiu(xingqiu.chen@imr.ac.cn)
	2020-04-01
发表期刊	PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
ISSN	1002-0071
卷号	30 期号:2 页码:251-259
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.
关键词	Uranium hydrides Structure search Electronic properties Mechanical properties First-principles calculations
资助者	Science Challenging Project ; National Science Foundation of China
DOI	10.1016/j.pnsc.2020.01.019
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary ; Multidisciplinary Sciences
WOS记录号	WOS:000562900700016
出版者	ELSEVIER SCIENCE INC
引用统计	被引频次：7[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/140317
专题	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.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
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.