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Using Ab Initio Cal...
Using Ab Initio Calculations in the Calphad Environment
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- Burton, B. P. (författare)
- NIST, A 226-223, Gaithersburg, MD 20899 USA.
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- Dupin, N. (författare)
- Calcul Thermodynam, Orcet, France.
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- Fries, S. G. (författare)
- Rhein Westfal TH Aachen, ACCESS eV, Aachen, Germany.
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- Grimvall, Göran (författare)
- KTH,Fysik
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- Guillermet, A. Fernandez (författare)
- Consejo Nacl Invest Cient & Tecn, Ctr Atom, San Carlos De Bariloche, Rio Negro, Argentina.
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- Miodownik, P. (författare)
- Surrey Technol Ctr, ThermoTech, Guildford, Surrey, England.
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- Oates, W. Alan (författare)
- Univ Salford, Sci Res Inst, Salford, Lancs, England.
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- Vinograd, V. (författare)
- Univ Munster, Inst Mineral, Munster, Germany.
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NIST, A 226-223, Gaithersburg, MD 20899 USA Calcul Thermodynam, Orcet, France. (creator_code:org_t)
- Walter de Gruyter GmbH, 2022
- 2022
- Engelska.
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Ingår i: International Journal of Materials Research - Zeitschrift für Metallkunde. - : Walter de Gruyter GmbH. - 1862-5282 .- 2195-8556. ; 92:6, s. 514-525
- Relaterad länk:
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https://urn.kb.se/re...
Abstract
Ämnesord
Stäng
- Methods for applying first principles (FP) calculations to CALPHAD modeling, are discussed, with emphasis on easily calculated quantities that can be used to estimate input parameters for CALPHAD optimizations. Estimations of vibrational entropies, and melting points, from chemical systematics of measured elastic constants, or via semiempirical methods based on FP calculations are reviewed. Some strategies for including higher-order (clusters larger than pairs) short range order correlations in CALPHAD calculations are considered.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
Nyckelord
- Ab initio calculations
- Short range order
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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