The first-principles calculations results reveal that the Ti O1−x Nx shows large number vacancies segregated in Ti O-part.The charge redistributed around Ti vacancy constitutes the main contribution to the stabilization rather than the Ti–Ti bond across the O vacancy through analyzing the electron density difference plots and PDOS .
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The structural properties and mixing thermodynamic of Ti C1−x Nx and Ti O1−x Nx (0 ≤ x ≤ 1) solid solutions have been studied by X-ray diffraction method and first-principles calculations.
The Ti C1−x Nx and Ti O1−x Nx compounds were synthesized via solid-state reaction and the analysis of XRD patterns show the properties of continuous solid solutions over the whole composition range.