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, Sedigheh; Zhu, Li-Fang; Glensk, Albert; Grabowski, Blazej; Lindahl, Bonnie B.; Hickel, Tilmann; Selleby, Malin

doi:10.1016/j.calphad.2019.02.008

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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

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Zhu, Li-Fang
Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Glensk, Albert
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Grabowski, Blazej
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Hickel, Tilmann
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0008-2DCB-2

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