Unravelling the alkali transport properties in nanocrystalline A3OX (A = Li,Na, X = Cl,Br) solid state electrolytes. A theoretical prediction |
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| Authors: | Long Van Duong Minh Tho Nguyen Yohandys A. Zulueta |
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| Affiliation: | Laboratory for Computational Molecular and Materials Sciences, Science and Technology Advanced Institute, Van Lang University, Ho Chi Minh City Vietnam.; Faculty of Applied Technology, School of Engineering and Technology, Van Lang University, Ho Chi Minh City Vietnam ; Institute for Computational Science and Technology (ICST), Ho Chi Minh City Vietnam ; Departamento de Física, Facultad de Ciencias Naturales y Exactas, Universidad de Oriente, Santiago de Cuba CP- 90500 Cuba, |
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| Abstract: | ![]()
Transport properties of the halogeno-alkali oxides A3OX (A = Li, Na, X = Cl, Br) nanocrystalline samples with the presence of ∑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 ∑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.Transport properties of the halogeno-alkali oxides A3OX (A = Li, Na, X = Cl, Br) nanocrystalline samples with the presence of ∑3(111) grain boundaries were computed using large-scale molecular dynamic simulations. |
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