A review was presented of the application of density functional theory to the diffusion of H and its isotopes in metals; including pure metals, ordered alloys and disordered alloys. Several examples were used to illustrate how density functional theory could be used to predict hopping rates due to activated transport, and due to tunnelling, using methods that could be applied to large numbers of distinct interstitial sites. The application of density functional theory to examples where clustering of interstitial H atoms occurred, such as Sc, was also described.

Using Density Functional Theory to Study Hydrogen Diffusion in Metals - a Brief Overview. D.S.Sholl: Journal of Alloys and Compounds, 2007, 446-447, 462-8