Multi-Model Simulation of Li-Ion Dynamics in Battery Materials with Applied Electric Field

摘要

The possibility of combining multiple atomistic models within one single calculation allows one to achieve elaborate computational workflows. Here, we demonstrate the use of a multi-model approach, as implemented in the atomistic simulation platform QuantumATK [1], to investigate Li-ion diffusion in cathode materials. A multi-model approach can be used to study diffusion processes and include temperature effects by performing classical molecular dynamics (MD) simulations - in the presence of an external electric field, in which the time- dependent fluctuation of the atomic charges is described by density functional theory (DFT) calculations.