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Mees MJ, Pourtois G, Rosciano F, et al. First-principles material modeling of solid-state electrolytes with the spinel structure. Phys Chem Chem Phys. 2014;16(11):5399-406doi: 10.1039/c3cp54610a.
Mees, M. J., Pourtois, G., Rosciano, F., Put, B., Vereecken, P. M., & Stesmans, A. (2014). First-principles material modeling of solid-state electrolytes with the spinel structure. Physical chemistry chemical physics : PCCP, 16(11), 5399-406. https://doi.org/10.1039/c3cp54610a
Mees, Maarten J, et al. "First-principles material modeling of solid-state electrolytes with the spinel structure." Physical chemistry chemical physics : PCCP vol. 16,11 (2014): 5399-406. doi: https://doi.org/10.1039/c3cp54610a
Mees MJ, Pourtois G, Rosciano F, Put B, Vereecken PM, Stesmans A. First-principles material modeling of solid-state electrolytes with the spinel structure. Phys Chem Chem Phys. 2014 Mar 21;16(11):5399-406. doi: 10.1039/c3cp54610a. PMID: 24503944.
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Phys Chem Chem Phys. 2014 Mar 21;16(11):5399-406. doi: 10.1039/c3cp54610a.

First-principles material modeling of solid-state electrolytes with the spinel structure.

Physical chemistry chemical physics : PCCP

Maarten J Mees, Geoffrey Pourtois, Fabio Rosciano, Brecht Put, Philippe M Vereecken, André Stesmans

Affiliations

  1. Department of Physics, University of Leuven, Celestijnenlaan 200 D, B-3001 Leuven, Belgium. [email protected].

PMID: 24503944 DOI: 10.1039/c3cp54610a

Abstract

Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2…0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0…1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected.

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