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  • Burton, B. P., et al. (author)
  • Using Ab Initio Calculations in the Calphad Environment
  • 2022
  • In: International Journal of Materials Research - Zeitschrift für Metallkunde. - : Walter de Gruyter GmbH. - 1862-5282 .- 2195-8556. ; 92:6, s. 514-525
  • Journal article (peer-reviewed)abstract
    • 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.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Grimvall, Göran (1)
Fries, S. G. (1)
Burton, B. P. (1)
Dupin, N. (1)
Guillermet, A. Ferna ... (1)
Miodownik, P. (1)
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Oates, W. Alan (1)
Vinograd, V. (1)
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University
Royal Institute of Technology (1)
Language
English (1)
Research subject (UKÄ/SCB)
Engineering and Technology (1)
Year
2022 (1)

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