Comparison of first principles calculations and experiments for hydrogen permeation through amorphous ZrNi and ZrNiNb films

Amorphous metals are interesting candidates for use as H2 purification membranes and also occur in some applications of H2 storage. We have recently introduced methods that combine first principles density functional theory calculations and statistical mechanics to make predictions of the properties of interstitial H in amorphous metals. In this paper, we apply these methods to investigate H solubility, diffusivity and permeability in amorphous Zr36Ni64 and Zr30(Ni0.6Nb0.4)70, two materials for which experimental data is available. Our calculations, which require no experimental input, agree well with the available experimental data, indicating that our methods can make reliable predictions about performance of amorphous metal membranes for hydrogen purification.