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Constitutional and ...
Constitutional and thermal point defects in B2 NiAl
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- Korzhavyi, Pavel A., 1966- (författare)
- Uppsala University
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- Ruban, Andrei V. (författare)
- Technical University of Denmark
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Lozovoi, A. Y. (författare)
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Vekilov, Y. K. (författare)
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Abrikosov, I. A. (författare)
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- Johansson, Börje (författare)
- Uppsala University
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(creator_code:org_t)
- 2000
- 2000
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 61:9, s. 6003-6018
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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 corrections to the atomic sphere approximation. The theory correctly reproduces the ground state for the off-stoichiometric NiAl alloys. The constitutional defects (antisite Ni atoms and Ni vacancies in Ni-rich and Al-rich NiAl, respectively) are shown to form ordered structures in the ground state, in which they tend to avoid each other at the shortest distance on their sublattice. The dominant thermal defects in Ni-rich and stoichiometric NiAl are calculated to be triple defects. In Al-rich alloys another type of thermal defect dominates, where two Ni vacancies are replaced by one antisite Al atom. As a result, the vacancy concentration decreases with temperature in this region. The effective defect formation enthalpies for different concentration regions of NiAl are also obtained.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- transition-metal aluminides
- vacancy-formation energy
- electronic-structure
- intermetallic compounds
- mechanical-properties
- atomistic simulation
- physical-properties
- optical-properties
- charge-density
- phase-diagram
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- art (ämneskategori)
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