Sökning: (swepub) pers:(Johansson Börje) conttype:(refereed) pers:(Li Chun Mei)
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Anomalous thermodyn...
Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations
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- Li, Chun-Mei (författare)
- Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China.;Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
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- Yang, Rui (författare)
- Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Materialvetenskap,Materialteori,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden. Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China.;Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China.
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Materialvetenskap,Materialteori,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden. Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary.
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Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China;Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China. Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China. (creator_code:org_t)
- 2016
- 2016
- Engelska.
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Ingår i: Physical Review B. - 2469-9950 .- 2469-9969. ; 94:21
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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