A theoretical study of the stability of anionic defects in cubic ZrO2 at extreme conditions

Samanta, Amit

doi:10.1007/s10853-016-9788-8

Title: A theoretical study of the stability of anionic defects in cubic ZrO₂ at extreme conditions

Journal Article · Fri Feb 19 00:00:00 EST 2016 · Journal of Materials Science

DOI:https://doi.org/10.1007/s10853-016-9788-8· OSTI ID:1253684

Samanta, Amit ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Using first principles density functional theory calculations, we present a study of the structure, mobility, and the thermodynamic stability of anionic defects in the high-temperature cubic phase of ZrO₂. Our results suggest that the local structure of an oxygen interstitial depends on the charge state and the cubic symmetry of the anionic sublattice is unstable at 0 K. In addition, the oxygen interstitials and the vacancies exhibit symmetry breaking transitions to low-energy structures with tetragonal distortion of the oxygen sublattice at 0 K. However, the vibrational entropy stabilizes the defect structures with cubic symmetry at 2600–2980 K. The formation free energies of the anionic defects and Gibbs free energy changes associated with different defect reactions are calculated by including the vibrational free energy contributions and the effect of pressure on these defect structures. By analyzing the defect chemistry, we obtain the defect concentrations at finite temperature and pressure conditions using the zero temperature ab initio results as input and find that at low oxygen partial pressures, neutral oxygen vacancies are most dominant and at high oxygen partial pressures, doubly charged anionic defects are dominant. As a result, the relevance of the results to the thermal protective coating capabilities of zirconium-based ceramic composites is elucidated.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1253684

Report Number(s):: LLNL-JRNL-681102

Journal Information:: Journal of Materials Science, Vol. 51, Issue 10; ISSN 0022-2461

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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