Diffusion factor

Dears plpoly users

In the determination of the diffusion factor of Li in LiFePO4, is it necessary to create a vacancy of Li? I do same think like this in NEB-DFT
Thank you

Youssef Ben Smida
Assistant Professor
Centre National de Recherche en Sciences des Matériaux,
Technopole BORJ CEDRIA
216 55019493