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Using Ab Initio Calculations in the Calphad Environment
NIST, A 226-223, Gaithersburg, MD 20899 USA..
Calcul Thermodynam, Orcet, France..
Rhein Westfal TH Aachen, ACCESS eV, Aachen, Germany..
KTH, School of Engineering Sciences (SCI), Physics.
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2022 (English)In: International Journal of Materials Research - Zeitschrift für Metallkunde, ISSN 1862-5282, E-ISSN 2195-8556, Vol. 92, no 6, p. 514-525Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Walter de Gruyter GmbH , 2022. Vol. 92, no 6, p. 514-525
Keywords [en]
Ab initio calculations, Short range order
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-308667DOI: 10.3139/ijmr-2001-0105ISI: 000740799300003OAI: oai:DiVA.org:kth-308667DiVA, id: diva2:1638214
Available from: 2022-02-16 Created: 2022-02-16 Last updated: 2022-06-25Bibliographically approved

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Grimvall, Göran

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