IMR OpenIR
Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations
Li, Chun-Mei1,2; Yang, Rui2; Johansson, Borje3,4,5,6; Vitos, Levente3,4,7
Corresponding AuthorLi, Chun-Mei(cmli@synu.edu.cn)
2016-12-16
Source PublicationPHYSICAL REVIEW B
ISSN2469-9950
Volume94Issue:21Pages:8
AbstractThe 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.
Funding OrganizationNSFC ; MoST of China ; China postdoctoral Science Foundation ; Liaoning Province Science Foundation ; IMR/SYNL
DOI10.1103/PhysRevB.94.214108
Indexed BySCI
Language英语
Funding ProjectNSFC[51271181] ; NSFC[51301176] ; NSFC[11674233] ; MoST of China[2014CB644001] ; China postdoctoral Science Foundation ; Liaoning Province Science Foundation ; IMR/SYNL
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000390248900002
PublisherAMER PHYSICAL SOC
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/123517
Collection中国科学院金属研究所
Corresponding AuthorLi, Chun-Mei
Affiliation1.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
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li, Chun-Mei]'s Articles
[Yang, Rui]'s Articles
[Johansson, Borje]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li, Chun-Mei]'s Articles
[Yang, Rui]'s Articles
[Johansson, Borje]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li, Chun-Mei]'s Articles
[Yang, Rui]'s Articles
[Johansson, Borje]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.