First-principles calculations and thermodynamic modeling of the Sn-Ta system

Cassie Marker, Shunli Shang, Xuan L. Liu, Greta Lindwall, Zi-kui Liu

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A thermodynamic description of the Sn-Ta system was developed using the CALPHAD (CALculation of PHAse Diagram) approach in combination with first-principles calculations. A positive enthalpy of mixing of the body centered cubic phase was predicted, using special quasirandom structures (SQS), indicating the tendency to form a miscibility gap. The finite temperature thermodynamic properties of Ta3Sn and TaSn2were calculated by the Debye-Grüneisen model as well as phonon calculations using the supercell approach. The results from first-principles calculations along with the previously reported decomposition temperature of TaSn2, 868 °K, were used to evaluate the Gibbs energy parameters of the TaSn2, Ta3Sn intermetallics and the liquid phase. No decomposition temperature of Ta3Sn has previously been reported in the literature but was predicted in this work to be 2884 °K. The calculated phase diagram agrees well with available experimental information of the Sn-Ta system and also compares well with similar systems such as Nb-Sn and V-Sn.

Original languageEnglish (US)
Pages (from-to)46-54
Number of pages9
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume57
DOIs
StatePublished - Jun 1 2017

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Thermodynamics
Decomposition
Gibbs free energy
Temperature
Intermetallics
Phase diagrams
Enthalpy
Thermodynamic properties
Solubility
Liquids

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

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title = "First-principles calculations and thermodynamic modeling of the Sn-Ta system",
abstract = "A thermodynamic description of the Sn-Ta system was developed using the CALPHAD (CALculation of PHAse Diagram) approach in combination with first-principles calculations. A positive enthalpy of mixing of the body centered cubic phase was predicted, using special quasirandom structures (SQS), indicating the tendency to form a miscibility gap. The finite temperature thermodynamic properties of Ta3Sn and TaSn2were calculated by the Debye-Gr{\"u}neisen model as well as phonon calculations using the supercell approach. The results from first-principles calculations along with the previously reported decomposition temperature of TaSn2, 868 °K, were used to evaluate the Gibbs energy parameters of the TaSn2, Ta3Sn intermetallics and the liquid phase. No decomposition temperature of Ta3Sn has previously been reported in the literature but was predicted in this work to be 2884 °K. The calculated phase diagram agrees well with available experimental information of the Sn-Ta system and also compares well with similar systems such as Nb-Sn and V-Sn.",
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First-principles calculations and thermodynamic modeling of the Sn-Ta system. / Marker, Cassie; Shang, Shunli; Liu, Xuan L.; Lindwall, Greta; Liu, Zi-kui.

In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 57, 01.06.2017, p. 46-54.

Research output: Contribution to journalArticle

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