Oxidation thermodynamics of Nb-Ti alloys studied via first-principles calculations
نویسندگان
چکیده
The oxidation thermodynamics of Ti-Nb alloys were studied as a step towards improving our general understanding the behavior in complex refractory for high temperature applications. Density Functional Theory (DFT) was utilized and phonon normal mode frequencies calculated via harmonic approximation to analyze stability several phases including mixed oxides function both oxygen chemical potential. Increasing potential did not favor formation but led Ti2O3 followed by TiO2, then Nb2O5. presence Ti shown TiO2 over Nb2O5 large regions phase diagram thereby contributing enhanced resistance Nb-containing alloys. Rutile form NbxTi1?xO2 had larger region than NbxTi1?xO. Finally, related pressure facilitate direct application results experiment.
منابع مشابه
First - principles , atomistic thermodynamics for oxidation catalysis
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ژورنال
عنوان ژورنال: Journal of Alloys and Compounds
سال: 2021
ISSN: ['0925-8388', '1873-4669']
DOI: https://doi.org/10.1016/j.jallcom.2021.160455