19990810: $Zr_{250}Ce^{4+}_{50}Ce^{3+}_{200}O_{900}(V^{\cdot \cdot }_O)_{100}$

GOAL

In 19990809 (30) it appears that it is not feasible to simulate a system with about $100$ oxygen vacancies and the same composition as those presented in 19990805 (29). Actually, we are not bound to any particular composition, at least for the moment, so let's try now a much more reduced system, which allows for more oxygen vancancies while keeping the total number of atoms at a (hopefully) reasonable level.

Results

Oxygen core MSD plot:

Upon linear fitting the following is obtained:

intercept	$0.445189056$	$\mbox{\textit{\AA}}^2$
slope	$0.015709134$	$\mbox{\textit{\AA}}^2/ps$
$D_O$	$2.61818900\times10^{-7}$	$cm^2/s$