Can large lattice volume always facilitate ion diffusion in solids?

Xu, Zhenming

doi:10.1016/j.ensm.2024.103433

Energy Storage Materials

2024

DOI: 10.1016/j.ensm.2024.103433

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Can large lattice volume always facilitate ion diffusion in solids?

Zhenming Xu

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2024

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Cited by 2 publications

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Cooperative Transport of Lithium in Disordered Li₁₀MP₂S₁₂ (M = Sn, Si) Electrolytes for Li-Ion Batteries

Maithani,

Das,

Mukherjee

2024

Chem. Mater.

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Disorder in sulfide solid-state electrolytes significantly impacts chemical bonding, affecting electrochemical properties and interface stability. Li 10 GeP 2 S 12 , a prominent sulfide electrolyte, is expensive and has limited interfacial stability, so substituting Ge with earth-abundant elements, such as Sn and Si, could be more practical. However, a thorough understanding of the kinetics and chemical bonding nature of Li in the Sn/Si-substituted systems is missing owing to the complexity associated with disordered sublattice in these materials. We use isothermal−isobaric ensemble Car−Parrinello molecular dynamics to evaluate configuration-dependent tracer and charged diffusivities and activation energies for lithium-ion migration in disordered configurations of Li 10 SiP 2 S 12 (LSiPS) and Li 10 SnP 2 S 12 (LSnPS) obtained using ensemble statistics. The study uses Li-ion probability density and maximally localized Wannier orbital analysis to determine how temperature and Sn and Si cations affect Liion migration. Our findings indicate that higher temperatures enhance Li-ion mobility by enabling more diffusion pathways. The disordered LSiPS and LSnPS electronic structure shows a Kohn−Sham band gap of 2.4 eV for LSiPS and 2 eV for LSnPS, of the most probable configuration across 500 configurations, suggesting a wider electrolyte window for LSiPS. Additionally, Wannier function visualizations demonstrated the significant impact of locality and temperature on the dynamic nature of bonding states of migrating Li ions.

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Cooperative Transport of Lithium in Disordered Li₁₀MP₂S₁₂ (M = Sn, Si) Electrolytes for Li-Ion Batteries

Maithani,

Das,

Mukherjee

2024

Chem. Mater.

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Revealing the Interplay of Local Environments and Ionic Transport in Perovskite Solid Electrolytes

Kim,

Gordiz,

Vivona

et al. 2024

ACS Nano

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Solid-state ionic conduction is significantly influenced by bottleneck sizes, which impede ion diffusion within solid lattices. Using aberration-corrected scanning transmission electron microscopy and multislice electron ptychography, we directly observed that increased La occupancy in the perovskite solid electrolyte Li 0.5 La 0.5 TiO 3 correlates with reduced bottleneck sizes formed by four oxygen atoms connecting neighboring A-site cages. This correlation was also confirmed in local aperiodic regions, where smaller bottleneck sizes due to increased La occupancies affect the directionality and dimensionality of the Li + ion conductivity. Furthermore, while prior studies have focused on averaged Li + ion diffusion across different bottleneck areas or chemical environments, by devising a molecular dynamics (MD)-based methodology, we quantify the diffusivity of Li + ions through specific bottleneck regions. Atomistic simulations, including nudged elastic band calculations and this MD-based methodology, revealed that larger bottleneck sizes correlate with smaller local migration barriers and higher local diffusivity. This study elucidates the relationship among local chemistry, lattice structure, and Li + ion transport, providing insights for the design of advanced oxide solid electrolytes.

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Can large lattice volume always facilitate ion diffusion in solids?

Cited by 2 publications

References 71 publications

Cooperative Transport of Lithium in Disordered Li₁₀MP₂S₁₂ (M = Sn, Si) Electrolytes for Li-Ion Batteries

Cooperative Transport of Lithium in Disordered Li₁₀MP₂S₁₂ (M = Sn, Si) Electrolytes for Li-Ion Batteries

Revealing the Interplay of Local Environments and Ionic Transport in Perovskite Solid Electrolytes

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Can large lattice volume always facilitate ion diffusion in solids?

Cited by 2 publications

References 71 publications

Cooperative Transport of Lithium in Disordered Li10MP2S12 (M = Sn, Si) Electrolytes for Li-Ion Batteries

Cooperative Transport of Lithium in Disordered Li10MP2S12 (M = Sn, Si) Electrolytes for Li-Ion Batteries

Revealing the Interplay of Local Environments and Ionic Transport in Perovskite Solid Electrolytes

Contact Info

Product

Resources

About

Cooperative Transport of Lithium in Disordered Li₁₀MP₂S₁₂ (M = Sn, Si) Electrolytes for Li-Ion Batteries

Cooperative Transport of Lithium in Disordered Li₁₀MP₂S₁₂ (M = Sn, Si) Electrolytes for Li-Ion Batteries