https://www.selleckchem.com/pr....oducts/pacritinib-sb
We apply density functional theory to estimate the energetics and charge carrier concentrations and, in turn, the resistance across the (21[001] and (111)[11[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.
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