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Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
2016 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 94, no 21, article id 214108Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2016. Vol. 94, no 21, article id 214108
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Physical Sciences
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URN: urn:nbn:se:kth:diva-199739DOI: 10.1103/PhysRevB.94.214108ISI: 000390248900002Scopus ID: 2-s2.0-85006264260OAI: oai:DiVA.org:kth-199739DiVA, id: diva2:1067880
Note

QC 20170123

Available from: 2017-01-23 Created: 2017-01-16 Last updated: 2017-11-29Bibliographically approved

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