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Updated: Jun 3, 2026

Determination of Thermodynamic Properties of Alkaline Earth-liquid Metal Alloys Using the Electromotive Force Technique
Published on: November 3, 2017
Pourbaix diagrams of alkaline earth metal elements by combination of first principles calculations and thermochemical
T Suzuki1, M Mori, K Matsunaga
1Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan. takehiro suzuki@n.noritake.co.jp
Abstract:
Based on first principles calculations for crystals and experimental thermochemical data for aqueous solutions and molecules, Pourbaix diagrams of alkaline earth metal systems at 298.15 K are constructed. Phonon frequencies are computed for all crystals of interests by the first principles method. Then individual contributions of zero-point energies and vibrational free energies are examined. The contribution of the zero-point energy is found to be 7-8% of the total formation free energy at 298.15 K in hydroxides, which can be ascribed to the presence of high frequency OH stretching modes. The agreements between computed and experimental Pourbaix diagrams are quite satisfactory.
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