Revealing the Impact of Space-Charge Layers on the Li-Ion Transport in All-Solid-State Batteries

The influence of space-charge layers on the ionic charge transport over cathode-solid electrolyte interfaces in all-solid-state batteries remains unclear because of the difficulty to unravel it from other contributions to the ion transport over the interfaces. Here, we reveal the effect of the space-charge layers by systematically tuning the...

Analysis of Diffusion in Solid-State Electrolytes through MD Simulations, Improvement of the Li-Ion Conductivity in β‑Li3PS4 asan Example

Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte andelectrode materials. From molecular dynamics simulations, manyproperties relevant to diffusion can be obtained, including the<br/>diffusion path, amplitude of vibrations, jump rates, radial distribution functions, and collective diffusion...

Molecular dynamics modeling of structural battery components

A crosslinked polymer based solid electrolyte prototype material –poly(propylene glycol) diacrylate– is studied using the reactive molecular dynamics force field ReaxFF. The focus of the study is the evaluation of the effects of equilibration and added plasticizer (ethylene carbonate) or anion components on Li ion transport properties in the...

The Role of Coherency Strains on Phase Stability in LixFePO4: Needle Crystallites Minimize Coherency Strain and Overpotential

We investigate the role of coherency strains on the thermodynamics of two-phase coexistence during Li (de)intercalation of LixFePO4. We explicitly account for the anisotropy of the elastic moduli and analytically derive coupled chemical and mechanical equilibrium criteria for two-phase morphologies observed experimentally. Coherent two-phase...