Toggle Main Menu Toggle Search

Open Access padlockePrints

Proton incorporation and trapping in ZrO2 grain boundaries

Lookup NU author(s): Dr James DawsonORCiD


Full text for this publication is not currently held within this repository. Alternative links are provided below where available.


The energetics of water incorporation and proton-dopant association in ZrO2 grain boundaries, namely Σ 5(310)/[001] and Σ 5(210)/[001], are calculated using atomistic simulation techniques and are compared to results obtained for the cubic bulk material. The interatomic potential set was chosen from those available in the literature on the basis of the best fit to experimental data. Both the calculated hydration energy and the redox reaction energies for cubic bulk ZrO2 are shown to be high, in agreement with the experiment. In contrast, the hydration energies for oxygen ions in and around the grain boundaries are far lower, while the redox energies are also significantly reduced. Strong binding energies between acceptor dopants and protons in bulk ZrO2 suggest significant proton trapping. While binding (proton trapping) is still prevalent in the grain boundary structures, the binding energies are generally smaller suggesting that should proton conduction occur it is most likely to occur along the grain boundaries rather than the bulk material. Binding is found to be the strongest for smaller ions like Sc and weaker for larger ions like Gd and La. Comparisons between the results for the two grain boundary structures are also made and the consequences for proton migration are assessed. © 2014 The Royal Society of Chemistry.

Publication metadata

Author(s): Dawson JA, Tanaka I

Publication type: Article

Publication status: Published

Journal: Journal of Materials Chemistry A

Year: 2014

Volume: 2

Issue: 5

Pages: 1400-1408

Print publication date: 07/02/2014

Online publication date: 25/11/2013

Acceptance date: 24/11/2013

ISSN (print): 2050-7488

ISSN (electronic): 2050-7496

Publisher: Royal Society of Chemistry


DOI: 10.1039/c3ta14029f


Altmetrics provided by Altmetric