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

Maria S. Yankova, Christopher P. Race

We used density-functional-theory simulations to examine the structural and electronic properties of the $\Sigma 180°(100)[001]$ grain boundary in monoclinic ZrO${}_2$, which is a very lo…