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Theoretical study o...
Theoretical study of the Mo-Ru sigma phase
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- Granas, O. (författare)
- Department of Physics, Condensed Matter Theory Group, Uppsala, Sweden
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- Korzhavyi, Pavel A., 1966- (författare)
- KTH,Tillämpad materialfysik,Royal Institute of Technology, Applied Material Science, Brinellvagen 23, 100 44 Stockholm, Sweden
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- Kissavos, Anderas (författare)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
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- Abrikosov, Igor A. (författare)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
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(creator_code:org_t)
- Elsevier, 2008
- 2008
- Engelska.
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Ingår i: Calphad. - : Elsevier. - 0364-5916 .- 1873-2984. ; 32:1, s. 171-176
- Relaterad länk:
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http://urn.kb.se/res...
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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 thermodynamic properties of the Mo-Ru binary sigma-phase are investigated using a combination of ab initio calculations and CALPHAD modeling. Total energy calculations have been performed for the complete set of 32 end-member compounds of a 5-sublattice compound energy model. The internal crystallographic parameters for each end-member compound have been determined by minimising the total energy. A simpler, 3-sublattice model of the Mo-Ru a-phase is formulated on the basis of calculated total energies. The site occupancy is acquired by minimising the free energy given by the compound energy model. A strong preference of Mo and Ru towards high-coordination sites and icosahedral sites in the Mo-Ru a-phase is found and analysed in terms of the electronic structure.
Ämnesord
- 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)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- ab initio calculations
- sigma phase
- Mo-Ru
- thermodynamic properties
- site occupancy
- augmented-wave method
- elastic-moduli
- ab-initio
- alloys
- system
- cr
- fe
- molybdenum
- ruthenium
- diagram
- Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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