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Ab-initio based sea...
Ab-initio based search for late blooming phase compositions in iron alloys
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- Delandar, Arash Hosseinzadeh (författare)
- KTH,Materialvetenskap,Department of Materials Science and Engineering, KTH Royal Institute of Technology
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- Gorbatov, O. I. (författare)
- Luleå tekniska universitet,KTH,Flerskalig materialmodellering,Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97187, Luleå, Sweden; Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, 455000, Magnitogorsk, Russia,Materialvetenskap,Department of Materials Science and Engineering, KTH Royal Institute of Technology
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- Selleby, Malin, 1963- (författare)
- KTH,Materialvetenskap,Department of Materials Science and Engineering, KTH Royal Institute of Technology
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- Gornostyrev, Yu. N. (författare)
- Ryssland,Institute of Metal Physics, Ural Division RAS
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- Korzhavyi, Pavel A., 1966- (författare)
- KTH,Materialvetenskap,National University of Science and Technology ”MISiS”, 119049, Moscow, Russia,Department of Materials Science and Engineering, KTH Royal Institute of Technology
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(creator_code:org_t)
- Elsevier, 2018
- 2018
- Engelska.
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Ingår i: Journal of Nuclear Materials. - : Elsevier. - 0022-3115 .- 1873-4820. ; 509, s. 225-236
- 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
- We present a systematic analysis, based on ab initio calculations, of concentrated solute arrangements and precipitate phases in Fe-based alloys. The input data for our analysis are the calculated formation and interaction energies of point defects in the iron matrix, as well as the energies of ordered compounds that represent end-members in the 4-sublattice compound energy model of a multicomponent solid solution of Mg, Al, Si, P, S, Mn, Ni, and Cu elements and also vacancies in bcc Fe. The list of compounds also includes crystal structures obtained by geometric relaxation of the end-member compounds that in the cubic structure show weak mechanical instabilities (negative elastic constants) and also the G-phase Mn-6(Ni,Fe)(16)(Si,P)(7) having a complex cubic structure. A database of calculated thermodynamic properties (crystal structure, molar volume, enthalpy of formation, and elastic constants) of the most stable late-blooming-phase candidates is thus obtained. The results of this ab initio based theoretical analysis compare well with the recent experimental observations and predictions of thermodynamic calculations employing Calphad methodology.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Nyckelord
- Iron alloys
- ab initio calculations
- Solute clusters
- Precipitate phases
- Applied Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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