Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.



Assessing common approximations in space charge modelling to estimate the proton resistance across grain boundaries in Y-doped BaZrO3

Author affiliations

Abstract

We apply density functional theory to estimate the energetics and charge carrier concentrations and, in turn, the resistance across the (210)[001] and (111)[1[1 with combining macron]0] grain boundaries (GBs) in proton conducting Y-doped BaZrO3, assessing four commonly used approximations in space charge modelling. The abrupt core approximation, which models the GB core as a single atomic plane rather than a set of multiple atomic planes, gives an underestimation of the GB resistance with around one order of magnitude for both GBs. The full depletion approximation, which assumes full depletion of effectively positive charge carriers in the space charge layers, has negligible effect on the GB resistance compared to a more accurate model with decaying depletion. Letting protons redistribute in the continuity between atomic planes gives a GB resistance up to 5 times higher than the case where protons are restricted to be located at atomic planes. Finally, neglecting trapping effects between the acceptor doping and the defect charge carriers gives a higher GB resistance with a factor of roughly 2.

Graphical abstract: Assessing common approximations in space charge modelling to estimate the proton resistance across grain boundaries in Y-doped BaZrO3

Back to tab navigation

Article information


Submitted
08 Dec 2019
Accepted
18 May 2020
First published
19 May 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Assessing common approximations in space charge modelling to estimate the proton resistance across grain boundaries in Y-doped BaZrO3

T. Bondevik, T. S. Bjørheim and T. Norby, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP06625J

Social activity

Search articles by author

Spotlight

Advertisements