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Thermodynamic model...
Thermodynamic modelling of crystalline unary phases
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- Palumbo, M. (author)
- Ruhr University of Bochum, Germany
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- Burton, B. (author)
- NIST, MD 20899 USA,CALTECH, CA 91125 USA,Max Planck Institute Eisenforsch GmbH, Germany,Rhein Westfal TH Aachen, Germany,KTH Royal Institute Technology, Sweden
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- Costa e Silva, A. (author)
- EEIMVR UFF, Brazil
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Fultz, B. (author)
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Grabowski, B. (author)
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- Grimvall, Göran (author)
- KTH,Materialteori,KTH Royal Institute Technology, Sweden
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Hallstedt, B. (author)
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- Hellman, Olle (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Lindahl, Bonnie (author)
- KTH,Termodynamisk modellering
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- Schneider, A. (author)
- Vallourec Deutschland GmbH, Germany
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- Turchi, P. E. A. (author)
- Lawrence Livermore National Lab, CA USA
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- Xiong, W. (author)
- University of Wisconsin, WI 53706 USA
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(creator_code:org_t)
- 2013-12-21
- 2014
- English.
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In: Physica status solidi. B, Basic research. - : Wiley. - 0370-1972 .- 1521-3951. ; 251:1, s. 14-32
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- Progress in materials science through thermodynamic modelling may rest crucially on access to a database, such as that developed by Scientific Group Thermodata Europe (SGTE) around 1990. It gives the Gibbs energy G(T) of the elements in the form of series as a function of temperature, i.e. essentially a curve fitting to experimental data. In the light of progress in theoretical understanding and first-principles calculation methods, the possibility for an improved database description of the thermodynamics of the elements has become evident. It is the purpose of this paper to provide a framework for such work. Lattice vibrations, which usually give the major contribution to G(T), are treated in some detail with a discussion of neutron scattering studies of anharmonicity in aluminium, first-principles calculations including ab initio molecular dynamics (AIMD), and the strength and weakness of analytic model representations of data. Similarly, electronic contributions to G(T) are treated on the basis of the density of states N(E) for metals, with emphasis on effects at high T. Further, we consider G(T) below 300K, which is not covered by SGTE. Other parts in the paper discuss metastable and dynamically unstable lattices, G(T) in the region of superheated solids and the requirement on a database in the calculation of phase diagrams.
Subject headings
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Keyword
- CALPHAD
- crystalline phases
- first-principles
- thermodynamics
- TECHNOLOGY
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Palumbo, M.
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Burton, B.
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Costa e Silva, A ...
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Fultz, B.
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Grabowski, B.
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Grimvall, Göran
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show more...
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Hallstedt, B.
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Hellman, Olle
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Lindahl, Bonnie
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Schneider, A.
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Turchi, P. E. A.
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Xiong, W.
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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- By the university
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Royal Institute of Technology
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Linköping University