Charge state and diffusion of hydrogen in the TiZrNi icosahedral alloy

The electronic structure of a hydrogen atom in a 1/1 approximant of the Ti-Zr-Ni icosahedral quasicrystal is investigated using ab initio methods based on the density functional theory. The charge state of the hydrogen atom in Ti 36 Zr 32 Ni 13 with different types of tetrahedral pores, as well as the charge state of hydrogen at a ratio H/ M ≈ 1.7, is determined. The hydrogen atom is found to be in a nearly neutral state. The coefficient of hydrogen diffusion in Ti 36 Zr 32 Ni 13 is calculated.