First-principles study of the deformation and migration mechanisms of Li–La–Ti–O perovskite under uniaxial stress

IF 3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics Pub Date : 2025-01-29 DOI:10.1016/j.ssi.2025.116789

Wakako Araki , Kiminori Saito , Yoshio Arai

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Abstract

We have investigated the deformation of and Li-ion migration in Li–La–Ti–O (LLTiO) under various uniaxial stresses by first-principles calculations. Structural analysis showed after relaxation, LLTiO without stress possesses a distorted lattice with the displacement of Li ion and tilting of the TiO₆ octahedrons. Migration analysis without stress showed that the Li ion can migrate via its equivalent sites with an energy barrier of 0.31–0.37 eV. In addition, the energy becomes high when the Li ion migrates through bottlenecks, and also when the migration is accompanied by significant changes in the tilt angles of the octahedrons. Mechanical and migration analyses under uniaxial stresses along the z axis showed that the tensile stress reduces the lattice distortion, which remarkably affects the Li-ion migration, while the effect of stress on the Li-ion migration varies depending on the path. The current results suggest that an appropriate configuration of the ions and controlling the stress could possibly improve the Li-ion migration in LLTiO, but stress could also have a detrimental effect on the Li-ion migration.

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来源期刊

Solid State Ionics 物理-物理：凝聚态物理

CiteScore

6.10

自引率

3.10%

发文量

152

审稿时长

58 days

期刊介绍： This interdisciplinary journal is devoted to the physics, chemistry and materials science of diffusion, mass transport, and reactivity of solids. The major part of each issue is devoted to articles on: (i) physics and chemistry of defects in solids; (ii) reactions in and on solids, e.g. intercalation, corrosion, oxidation, sintering; (iii) ion transport measurements, mechanisms and theory; (iv) solid state electrochemistry; (v) ionically-electronically mixed conducting solids. Related technological applications are also included, provided their characteristics are interpreted in terms of the basic solid state properties. Review papers and relevant symposium proceedings are welcome.