251. Thermodynamic properties of Co3O4 and Sr6Co5O15 from first-principles
- Author
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Shun Li Shang, Zi Kui Liu, Yi Wang, and James E. Saal
- Subjects
Condensed Matter::Soft Condensed Matter ,Inorganic Chemistry ,symbols.namesake ,Chemistry ,symbols ,Thermodynamics ,Function (mathematics) ,Physical and Theoretical Chemistry ,CALPHAD ,Gibbs free energy - Abstract
The Gibbs energy function of Sr(6)Co(5)O(15) is 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(3)O(4) are predicted with this method to compare to experiments and quasi-harmonic phonon calculations and are shown to achieve the accuracy necessary for CALPHAD modeling. more...
- Published
- 2010