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Constitutional and thermal point defects in B2 NiAl
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
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2000 (English)In: PHYSICAL REVIEW B, ISSN 1098-0121, Vol. 61, no 9, 6003-6018 p.Article in journal (Refereed) Published
Abstract [en]

The formation energies of point defects and the interaction energies of various defect pairs in NiAl are calculated from first principles within an order N, locally self-consistent Green's-function method in conjunction with multipole electrostatic correc

Place, publisher, year, edition, pages
AMERICAN PHYSICAL SOC , 2000. Vol. 61, no 9, 6003-6018 p.
Keyword [en]
TRANSITION-METAL ALUMINIDES; VACANCY-FORMATION ENERGY; ELECTRONIC-STRUCTURE; INTERMETALLIC COMPOUNDS; MECHANICAL-PROPERTIES; ATOMISTIC SIMULATION; PHYSICAL-PROPERTIES; OPTICAL-PROPERTIES; CHARGE-DENSITY; PHASE-DIAGRAM
Identifiers
URN: urn:nbn:se:uu:diva-37013OAI: oai:DiVA.org:uu-37013DiVA: diva2:64912
Note
Addresses: Korzhavyi PA, Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden. Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden. Tech Univ Denmark, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark. TecAvailable from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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