Unravelling the alkali transport properties in nanocrystalline A3OX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction

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.

Automated summary

Transport properties of halogeno-alkali oxides A(3)OX (A = Li, Na, X = Cl, Br) nanocrystalline samples with n-ary sumation 3(111) grain boundaries were investigated using large-scale molecular dynamic simulations. The results showed that these samples exhibited higher activation energies compared to theoretical studies, but closer to experiment. This improvement can be attributed to the higher atomic density at the n-ary sumation 3(111) grain boundary regions within the nanocrystals. Despite a slight deterioration of transport properties in mixed cation samples, these halogeno-alkali oxides can still serve as good inorganic solid electrolytes in both Li-ion and Na-ion batteries.