Unravelling the alkali transport properties in nanocrystalline A(3)OX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction
L Van Duong and MT Nguyen and YA Zulueta, RSC ADVANCES, 12, 20029-20036 (2022).
Transport properties of the halogeno-alkali oxides A(3)OX (A = Li, Na, X = Cl, Br) nanocrystalline samples with the presence of n-ary sumation 3(111) grain boundaries were computed using large-scale molecular dynamic simulations. Results on the diffusion/conduction process show that these nanocrystalline samples are characterized with higher activation energies as compared to previous theoretical studies, but closer to experiment. Such a performance can be attributed to the larger atomic density at the n-ary sumation 3(111) grain boundary regions within the nanocrystals. Despite a minor deterioration of transport properties of the mixed cation Li2NaOX and Na2LiOX samples, these halogeno-alkali oxides can also be considered as good inorganic solid electrolytes in both Li- and Na-ion batteries.
Return to Publications page