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We used density-functional-theory simulations to examine the structural andelectronic properties of the $\Sigma 180{\deg}(100)[001] $ grain boundary inmonoclinic ZrO$_2$, which is a very low-energy (0.06Jm$^{-2}$) twin boundarypresent in experimental oxide texture maps, with suggested special properties.This equilibrium structure was compared with a metastable structure (with aboundary energy of 0.32Jm$^{-2}$), which was considered to be representative ofa more general oxide boundary. The interaction of oxygen vacancies,substitutional Sn and Nb defects (substituting host Zr sites) with bothstructures - and their effect on the boundary properties - were examined. Wefound that the equilibrium structure energetically favours V$_\textrm{O}^{2+}$and Nb$_\textrm{Zr}^{2-}$, whereas the metastable structure favoursV$_\textrm{O}^{2+}$ and Sn$_\textrm{Zr}^{2-}$. Tin was further found to bindstrongly with oxygen vacancies in both structures, and introduce gap states inthe band gap of their electronic structure. Sn$_\textrm{Zr}^{2-}$ was, however,found to increase the segregation preference of V$_\textrm{O}^{2+}$ for themetastable structure, which might contribute to increased oxygen and electrontransport down this interface, and therefore other more general boundaries,compared to the equilibrium structure of the studied monoclinic twin boundary.

Interaction of monoclinic ZrO$_2$ grain boundaries with oxygen vacancies, Sn and Nb -- implications for the corrosion of Zr alloy fuel cladding