Thermodynamic properties of Co3O4and Sr 6Co5O15from first-principles

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Abstract

The Gibbs energy function of Sr6Co5O15is calculated by first-principles for use in CALPHAD thermodynamic modeling. An efficient method is employed, using the Debye-Grüneisen model to predict the temperature dependence of the heat capacity and entropy. The equation of state from first-principles and the Debye temperature from harmonic phonon calculations by the supercell approach are taken as input. The effect of using the GGA+U approach on the results is also reported. The properties of Co 3O4are predicted with this method to compare to experiments and quasi-harmonic phonon calculations and are shown to achieve the accuracy necessary for CALPHAD modeling.

Original languageEnglish (US)
Pages (from-to)10291-10298
Number of pages8
JournalInorganic chemistry
Volume49
Issue number22
DOIs
StatePublished - Nov 15 2010

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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