Fig. 1: Computational procedure for extracting effective ionic transport properties of complex oxide microstructures. | npj Computational Materials

Fig. 1: Computational procedure for extracting effective ionic transport properties of complex oxide microstructures.

From: Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach

Fig. 1

a Example digital representation of a polycrystalline LLZO microstructure, incorporating crystalline grains and atomistically disordered grain boundaries; b steady-state profile of Li composition (X) along with its perturbation part (δX) (see Eq. (6) in Methods) within the example microstructure; and c extracted effective ionic conductivity as a function of temperature. For bulk and grain boundary diffusivities, values of \(D_0^{bulk} = 3.72 \times 10^{ - 4}\,cm^2\,s^{ - 1}\), \(E_a^{bulk} = 0.28\,eV\), \(D_0^{gb} = 1.00 \times 10^1\,cm^2\,s^{ - 1}\), and \(E_a^{gb} = 0.52\,eV\) were assumed. The equivalent temperature at which the grain boundary and grain conductivities are equal is denoted by Te, while the critical temperature at which the transition from grain- to grain boundary-dominated conduction occurs is denoted by Tc.

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