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Issue 12, 2016
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Thermochemical properties of rare-earth oxyhydrides from first principles phonon calculations

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Abstract

Rare-earth oxyhydrides – REHO (RE = La, Ce, Pr, Nd, Gd, Er) are among the oxyhydrides uncovered in recent years. Little is, however, known about their thermochemical properties as they are inherently prone to re-oxidation. In this contribution, we address the thermochemical properties of selected REHO from first principles phonon calculations to investigate possible trends in their formation from binary oxides and common reduction agents, and their thermal stability.

Graphical abstract: Thermochemical properties of rare-earth oxyhydrides from first principles phonon calculations

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Publication details

The article was received on 12 Dec 2015, accepted on 12 Jan 2016 and first published on 15 Jan 2016


Article type: Communication
DOI: 10.1039/C5RA26552E
RSC Adv., 2016,6, 9822-9826

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    Thermochemical properties of rare-earth oxyhydrides from first principles phonon calculations

    X. Liu, T. S. Bjørheim and R. Haugsrud, RSC Adv., 2016, 6, 9822
    DOI: 10.1039/C5RA26552E

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