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  An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al

Bigdeli, S., Zhu, L.-F., Glensk, A., Grabowski, B., Lindahl, B. B., Hickel, T., et al. (2019). An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al. Calphad, 65, 79-85. doi:10.1016/j.calphad.2019.02.008.

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Bigdeli, Sedigheh1, Author              
Zhu, Li-Fang2, Author              
Glensk, Albert3, Author              
Grabowski, Blazej3, Author              
Lindahl, Bonnie B.4, Author              
Hickel, Tilmann3, Author              
Selleby, Malin5, Author              
Affiliations:
1Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden, ou_persistent22              
2Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863338              
3Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
4Swerim, P.O. Box 7047, SE-164 07 Kista, Stockholm, Sweden, ou_persistent22              
5Department of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden, ou_persistent22              

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Free keywords: Aluminum; Melting point, Ab initio; Calphad; Calphad assessment; Finite temperatures; Physical meanings; Physically based modeling; Superheated solids; Temperature regions, Density functional theory
 Abstract: In developing the next generation of Calphad databases, new models are used in which each term contributing to the Gibbs energy has a physical meaning. To continue the development, finite temperature density-functional-theory (DFT) results are used in the present work to discuss and suggest the most applicable and physically based model for Calphad assessments of solid phases above the melting point (the breakpoint for modeling the solid phase in previous assessments). These results are applied to investigate the properties of a solid in the superheated temperature region and to replace the melting temperature as the breakpoint with a more physically based temperature, i.e., where the superheated solid collapses into the liquid. The advantages and limitations of such an approach are presented in terms of a new assessment for unary aluminum. © 2019 Elsevier Ltd

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Language(s): eng - English
 Dates: 2019-06
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.calphad.2019.02.008
 Degree: -

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Title: Calphad
  Abbreviation : Calphad
Source Genre: Journal
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Publ. Info: New York [etc.] : Pergamon
Pages: - Volume / Issue: 65 Sequence Number: - Start / End Page: 79 - 85 Identifier: ISSN: 0364-5916
CoNE: https://pure.mpg.de/cone/journals/resource/954925523749