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Updated: Jun 8, 2026

Synthesis of Non-uniformly Pr-doped SrTiO3 Ceramics and Their Thermoelectric Properties
Published on: August 15, 2015
Thermodynamic properties of Co3O4 and Sr6Co5O15 from first-principles
James E Saal1, Yi Wang, ShunLi Shang
1Department of Materials Science and Engineering, The Pennsylvania State University, 304 Steidle, University Park, Pennsylvania 16802, USA. jes531@psu.edu
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.
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