Ionic diffusivity plays a central role in battery performance.
A cathode material for lithium-ion (Li-ion) batteries, LiFePO4 (LFP), performs poorly at high current rates due to low Li-ion
diffusivity. An increase in ionic diffusivity is essential to enhance
battery performance for high-power-density applications such as hybrid
and electric vehicles. Here, we use molecular dynamics simulations
with machine learning force field and climbing-image nudged elastic
band calculations to show that Li-ion diffusivity in LFP increases
when doped with the transition-metal dopant ruthenium. This increase
is associated with a reduction in Li-diffusion energy barrier, diffusion
length, and Li-vacancy formation energy, and it is accompanied by
changes in the electronic band structure, specifically the appearance
of electronic states in the middle of the band gap and vicinity of
the conduction band.