Abstract
The influence of co-substitutions on the structural and mechanical properties of garnet structured Li7La3Zr2O12 (LLZO) is investigated. Ab initio simulations of the cubic phase under Al and Ta substitutions are performed for an analysis of substitution dependencies on lattice constants, elastic moduli and hardness. The use of the differential effective medium theory methods enables a scale bridging description towards porous LLZO, with a 27% decay of Young's modulus for a porosity of 10%, compared to dense LLZO.
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