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

Maarten Mees | Zendy; Geoffrey Pourtois | Zendy; Fabio Rosciano | Zendy; Brecht Put | Zendy; Philippe M. Vereecken | Zendy; A. Stesmans | Zendy

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

Author(s) -

Maarten Mees,

Geoffrey Pourtois,

Fabio Rosciano,

Brecht Put,

Philippe M. Vereecken,

A. Stesmans

Publication year - 2014

Publication title -

physical chemistry chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.053

H-Index - 239

eISSN - 1463-9084

pISSN - 1463-9076

DOI - 10.1039/c3cp54610a

Subject(s) - spinel , electrolyte , ionic bonding , diffusion , lithium (medication) , stoichiometry , fast ion conductor , ionic conductivity , materials science , chemistry , inorganic chemistry , electrode , thermodynamics , ion , physics , organic chemistry , metallurgy , medicine , endocrinology

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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