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	Structural, electronic, and elastic properties of equiatomic uzr alloys from first-principles
	Zhang, Cheng-Bin1,2,3; Li, Xiu-Ping4; Li, Wei-Dong3; Zhang, Ping5; Yin, Wen1,2; Wang, Fangwei2,6; Wang, Bao-Tian1,2
刊名	Journal of nuclear materials
	2017-12-01
卷号	496页码:333-342
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2017.09.028
通讯作者	Wang, bao-tian(wangbt@ihep.an.cn)
英文摘要	The electronic and magnetic states as well as the structural and elastic properties of the equiatomic uzr alloy are investigated by first-principles calculations based on the density-functional theory with generalized gradient approximation (+u) approach. the strong correlation effects of the 5f electrons are studied. results show that the orthorhombic structure with ferromagnetic configuration is the most stable state. the elastic constants show that the orthorhombic phase is mechanically stable while the gamma(u, zr) phase is unstable under ambient condition. (c) 2017 published by elsevier b.v.
WOS关键词	U-ZR ALLOYS ; GENERALIZED GRADIENT APPROXIMATION ; LANTHANIDES MIGRATION ; LATTICE-PARAMETERS ; CRYSTAL-STRUCTURES ; LIGHT ACTINIDES ; SINGLE-CRYSTAL ; NUCLEAR-FUELS ; ALPHA-URANIUM ; STABILITY
WOS研究方向	Materials Science ; Nuclear Science & Technology
WOS类目	Materials Science, Multidisciplinary ; Nuclear Science & Technology
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000414205500036
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2176867
专题	高能物理研究所
通讯作者	Wang, Bao-Tian
作者单位	1.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China 2.DINS, Dongguan 523808, Peoples R China 3.Shanxi Univ, Dept Phys, Inst Theoret Phys, Taiyuan 030006, Shanxi, Peoples R China 4.Shanxi Univ, Coll Phys & Elect Engn, Taiyuan 030006, Shanxi, Peoples R China 5.Inst Appl Phys & Computat Math, LCP, Beijing 100088, Peoples R China 6.Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Cheng-Bin,Li, Xiu-Ping,Li, Wei-Dong,et al. Structural, electronic, and elastic properties of equiatomic uzr alloys from first-principles[J]. Journal of nuclear materials,2017,496:333-342.
APA	Zhang, Cheng-Bin.,Li, Xiu-Ping.,Li, Wei-Dong.,Zhang, Ping.,Yin, Wen.,...&Wang, Bao-Tian.(2017).Structural, electronic, and elastic properties of equiatomic uzr alloys from first-principles.Journal of nuclear materials,496,333-342.
MLA	Zhang, Cheng-Bin,et al."Structural, electronic, and elastic properties of equiatomic uzr alloys from first-principles".Journal of nuclear materials 496(2017):333-342.

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