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Implementation of a...
Implementation of an Effective Bond Energy Formalism in the Multicomponent Calphad Approach
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- Dupin, Nathalie (author)
- Calcul Thermodynam, F-63670 Orcet, France.
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- Kattner, Ursula R. (author)
- NIST, Gaithersburg, MD 20899 USA.
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- Sundman, Bo (author)
- KTH
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- Palumbo, Mauro (author)
- COMPUMAT, I-10095 Grugliasco, TO, Italy.
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- Fries, Suzana G. (author)
- Ruhr Univ Bochum, D-44801 Bochum, Germany.
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Calcul Thermodynam, F-63670 Orcet, France NIST, Gaithersburg, MD 20899 USA. (creator_code:org_t)
- NATL INST STANDARDS & TECHNOLOGY-NIST, 2018
- 2018
- English.
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In: Journal of research of the National Institute of Standards and Technology. - : NATL INST STANDARDS & TECHNOLOGY-NIST. - 1044-677X .- 2165-7254. ; 123
- Related links:
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https://doi.org/10.6...
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https://urn.kb.se/re...
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https://doi.org/10.6...
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Abstract
Subject headings
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- Most models currently used for complex phases in the calculation of phase diagrams (Calphad) method are based on the compound energy formalism. The way this formalism is presently used, however, is prone to poor extrapolation behavior in higher-order systems, especially when treating phases with complex crystal structures. In this paper, a partition of the Gibbs energy into effective bond energies, without changing its configurational entropy expression, is proposed, thereby remarkably improving the extrapolation behavior. The proposed model allows the use of as many sublattices as there are occupied Wyckoff sites and has great potential for reducing the number of necessary parameters, thus allowing shorter computational time. Examples for face centered cubic (fcc) ordering and the sigma phase are given.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Elektroteknik och elektronik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Electrical Engineering, Electronic Engineering, Information Engineering (hsv//eng)
Keyword
- Calphad
- compound energy formalism
- effective bond energy formalism
Publication and Content Type
- ref (subject category)
- art (subject category)
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