A first-principles study of dilute solutions of oxygen in titanium

Solutions of oxygen in titanium are investigated through density functional calculations. This method provides an accuracy comparable to the experimental determination of the enthalpy of dissolution of O in α-Ti but not for β-Ti solutions. The insertion of an O atom induces an increase in the electronic density around the O atom and a diffuse decrease in the electronic density in the lattice. Two oxygen sites sharing a face of two adjoining Ti octahedra cannot be simultaneously occupied.