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Exploring Li-ion conductivity in cubic, tetragonal and mixed-phase Al-substituted Li7La3Zr2O12 using atomistic simulations and effective medium theory
Bonilla, M.R.; García Daza, F.A.; Carrasco, J.; Akhmatskaya, E.
(2019-08-15)
(2019-08-15)
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 ...
Constant pressure hybrid Monte Carlo simulations in GROMACS
Fernández-Pendás, M.; Escribano, B.; Radivojevic, T.; Akhmatskaya, E. (2014-12-31)
(2014-12-31)
Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ...