Oxidation thermodynamics of Nb-Ti alloys studied via first-principles calculations

The oxidation thermodynamics of Ti-Nb alloys were studied as a step towards improving our general understanding of the oxidation behavior in complex refractory alloys for high temperature applications. Density Functional Theory (DFT) was utilized and the phonon normal mode frequencies were calculated via the harmonic approximation to analyze the stability of several phases including mixed oxides as a function of both temperature and the oxygen...