First-principles study on the stabilization of approximants to icosahedral titanium-3d-transition-metal quasicrystals by silicon and oxygen

The electronic structure and the total energy of different models of the 1/1 approximant to icosahedral Ti-3d-transition-metal quasicrystals are calculated within the tight binding linear-muffin-tin-orbital method. The energetic stabilization of the approximants against competing disordered alloys is discussed, the stabilizing effects of ternary additives, such as Si and O, are investigated and the corresponding gain in energy is estimated.