Concepedia

Hydration entropy of BaZrO<sub>3</sub> from first principles phonon calculations

Tor S. Bjørheim, E. A. Kotomin, Joachim Maier

Journal of Materials Chemistry A · 2015 · 83 citations · 25 references

DOI

Concepts

Abstract

The impact of phonons on the hydration and defect thermodynamics of undoped and acceptor (Sc, In, Y and Gd) doped BaZrO<sub>3</sub> is addressed by means of first principles supercell calculations.

References

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