Our work of NaSiCON has been published on Nature Communication!

Our recent work of NaSiCON has been published on Nature Communications, titled “Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes”. In this work, we constructed a lattice model to compute the Na-ion activation energy in NaSiCON material at any local environment. Then we were able to apply this model and performed kinetic Monte Carlo simulations to get the Na-ion diffusivity and conductivity at any Na-concentrations and temperatures. The results have been further confirmed by our experimental collaboration with Prof. Christian Masquelier’s group at Amien, France.

Below I am showing a snapshot of the kinetic Monte Carlo simulation showing the hopping frequency of Na_3.4Zr₂Si_2.4P_0.6O₁₂ at 573 K. Each block is a small region within the large simulation cell. Blue indicates low hopping probability, and red suggests high hopping frequency.

More details about this work can be found here.