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Exploring Li-ion conductivity in cubic, tetragonal and mixed-phase Al-substituted Li7La3Zr2O12 using atomistic simulations and effective medium theory
Garnet Li7La3Zr2O12 (LLZO) is a promising solid electrolyte candidate for solid-state Li-ion batteries, but at room temperature it crystallizes in a poorly Li-ion conductive tetragonal phase. To this end, partial substitution ...
Modified Hamiltonian Monte Carlo for Bayesian Inference
The Hamiltonian Monte Carlo (HMC) method has been recognized as a powerful sampling tool in computational statistics. We show that performance of HMC can be significantly improved by incorporating importance sampling and ...