Hydrogen diffusion characterization of amorphous Yttrium Stabilized Zirconia dielectrics

We computed the Hydrogen diffusivity and activation energies in bulk amorphous Yttrium Stabilized Zirconia (YSZ), (Y₂O₃)₈(ZrO₂)₉₂, using a Molecular Dynamics approach based on reactive forcefields. We found the Hydrogen diffusion activation energy to be approximately twice that in Silicon dioxide at around 0.35 eV, and found the Hydrogen diffusivity to be 2×10^-13 cm²/s. We have also calculated the Hydrogen diffusion coefficient under a constant unidirectional electric field.