First-principles calculations and thermodynamic modeling of Cs-In system

Sung Hoon Lee, Zi-kui Liu

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Thermodynamic description of the Cs-In system has been developed by the CALPHAD modeling combined with first-principles calculations. From first-principles calculations, the enthalpies of formation of CsIn3 and Cs2In3 are predicted to be -14.76 and -16.79 kJ/mol atom, respectively. With these enthalpies of formation and phase equilibrium data, Gibbs energy functions of individual phases in the Cs-In system have been evaluated. The calculated phase diagram of the Cs-In system is compared with the experimental one showing good agreement with each other.

Original languageEnglish (US)
Pages (from-to)134-137
Number of pages4
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume34
Issue number1
DOIs
StatePublished - Mar 1 2010

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Enthalpy
Thermodynamics
Gibbs free energy
Phase equilibria
Phase diagrams

All Science Journal Classification (ASJC) codes

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

Cite this

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First-principles calculations and thermodynamic modeling of Cs-In system. / Lee, Sung Hoon; Liu, Zi-kui.

In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 34, No. 1, 01.03.2010, p. 134-137.

Research output: Contribution to journalArticle

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