The electronic structure of a H atom in a 1/1 approximant of the Ti-Zr-Ni icosahedral quasicrystal was investigated using ab initio methods based upon the density functional theory. The charge state of the H atom in Ti36Zr32Ni13 with different types of tetrahedral pores, as well as the charge state of H at a ratio H/M ≈ 1.7, was determined. The H atom was found to be in a nearly neutral state. The coefficient of H diffusion in Ti36Zr32Ni13 was calculated.

Charge State and Diffusion of Hydrogen in the TiZrNi Icosahedral Alloy. A.Y.Morozov, E.I.Isaev, Y.K.Vekilov: Physics of the Solid State, 2006, 48[9], 1625-8