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...

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...