Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations

doi:10.1103/PhysRevB.94.214108

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	Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations
	Li, Chun-Mei 1,2; Yang, Rui 2; Johansson, Borje 3,4,5,6; Vitos, Levente 3,4,7
刊名	PHYSICAL REVIEW B
	2016-12-16
卷号	94 期号:21 页码:8
ISSN号	2469-9950
DOI	10.1103/PhysRevB.94.214108
通讯作者	Li, Chun-Mei(cmli@synu.edu.cn)
英文摘要	The composition-dependent crystal structure, volume, elastic constants, and electronic structure of delta-Pu1-xMx (M = Ga and Al, 0 <= x <= 0.1) alloys are systematically studied by using first-principles EMTO-CPA calculations. It is shown that the fcc and L1(2) structures co-exist in the alloys with x <= 0.04 whereas for x > 0.04, the L1(2) structure is more and more preferable and around x = 0.1, it tends to be stabilized alone. The evaluated V similar to x of the L1(2) structure, being negative deviation from Vegard's law, turns out to be in good agreement with the experimental result. For x <= 0.04, the estimated E, G, nu, and Theta of both the fcc and L1(2) structures are in line with the measured data, whereas when x > 0.04, only those of the L1(2) structure are close to the experimental results. The electronic hybridization between Pu and M atoms is dominated by Pu for the s, d, and f states but M for the p state. The strong interactions between Pu and M atoms in the same site of the L1(2) structure should be responsible for its relative stability in the alloys withx > 0.04. The electron-phonon coupling further decreases the phase stability of delta-Pu1-xMx with increasing x.
资助项目	NSFC[51271181] ; NSFC[51301176] ; NSFC[11674233] ; MoST of China[2014CB644001] ; China postdoctoral Science Foundation ; Liaoning Province Science Foundation ; IMR/SYNL
WOS研究方向	Physics
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000390248900002
资助机构	NSFC ; MoST of China ; China postdoctoral Science Foundation ; Liaoning Province Science Foundation ; IMR/SYNL
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/123516]
专题	金属研究所_中国科学院金属研究所
通讯作者	Li, Chun-Mei
作者单位	1.Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China 2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China 3.Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden 4.Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, POB 516, SE-75120 Uppsala, Sweden 5.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China 6.Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China 7.Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary
推荐引用方式 GB/T 7714	Li, Chun-Mei,Yang, Rui,Johansson, Borje,et al. Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations[J]. PHYSICAL REVIEW B,2016,94(21):8.
APA	Li, Chun-Mei,Yang, Rui,Johansson, Borje,&Vitos, Levente.(2016).Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations.PHYSICAL REVIEW B,94(21),8.
MLA	Li, Chun-Mei,et al."Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations".PHYSICAL REVIEW B 94.21(2016):8.