Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and experiment

M. Ohno, A. Kozlov, R. Arroyave, Zi-kui Liu, R. Schmid-Fetzer

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

The thermodynamic model of the Ca-Sn system was obtained, utilizing the first-principles total energies and heat capacities calculated from 0 K to the melting points of the major phases. Since the first-principles result for the formation energy of the dominating Ca2Sn intermetallic phase is drastically different from the reported experimental data, we performed two types of thermodynamic modeling: one based on the first-principles output and the other based on the experimental data. In the former modeling, the Gibbs energies of the intermetallic compounds were fully quantified from the first-principles finite temperature properties and the superiority of the former thermodynamic description is demonstrated. It is shown that it is the combination of finite temperature first-principle calculations and the Calphad modeling tool that provides a sound basis for identifying and deciding on conflicting key thermodynamic data in the Ca-Sn system.

Original languageEnglish (US)
Pages (from-to)4939-4951
Number of pages13
JournalActa Materialia
Volume54
Issue number18
DOIs
StatePublished - Oct 1 2006

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Thermodynamics
Intermetallics
Experiments
Temperature
Gibbs free energy
Specific heat
Melting point
Acoustic waves

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Cite this

Ohno, M. ; Kozlov, A. ; Arroyave, R. ; Liu, Zi-kui ; Schmid-Fetzer, R. / Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and experiment. In: Acta Materialia. 2006 ; Vol. 54, No. 18. pp. 4939-4951.
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Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and experiment. / Ohno, M.; Kozlov, A.; Arroyave, R.; Liu, Zi-kui; Schmid-Fetzer, R.

In: Acta Materialia, Vol. 54, No. 18, 01.10.2006, p. 4939-4951.

Research output: Contribution to journalArticle

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AU - Kozlov, A.

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AB - The thermodynamic model of the Ca-Sn system was obtained, utilizing the first-principles total energies and heat capacities calculated from 0 K to the melting points of the major phases. Since the first-principles result for the formation energy of the dominating Ca2Sn intermetallic phase is drastically different from the reported experimental data, we performed two types of thermodynamic modeling: one based on the first-principles output and the other based on the experimental data. In the former modeling, the Gibbs energies of the intermetallic compounds were fully quantified from the first-principles finite temperature properties and the superiority of the former thermodynamic description is demonstrated. It is shown that it is the combination of finite temperature first-principle calculations and the Calphad modeling tool that provides a sound basis for identifying and deciding on conflicting key thermodynamic data in the Ca-Sn system.

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