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Structural and Thermodynamics Properties of TiC1−xNxTiO1−xNx Solid Solutions: X-ray Diffraction and First-Principles Approaches

Authors

  • Bo Jiang,

    1. State Key Lab of Advanced Metallurgy, School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, China
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  • Nantao Ying,

    1. State Key Lab of Advanced Metallurgy, School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, China
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  • Qiuyu Wang,

    1. State Key Lab of Advanced Metallurgy, School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, China
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  • Jiusan Xiao,

    1. State Key Lab of Advanced Metallurgy, School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, China
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  • Kai Huang,

    1. State Key Lab of Advanced Metallurgy, School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, China
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  • Jungang Hou,

    1. State Key Lab of Advanced Metallurgy, School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, China
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  • Hongmin Zhu

    Corresponding author
    1. State Key Lab of Advanced Metallurgy, School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, China
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Abstract

The structural properties and mixing thermodynamic of TiC1−xNx and TiO1−xNx (0 ≤ x ≤ 1) solid solutions have been studied by X-ray diffraction method and first-principles calculations. The TiC1−xNx and TiO1−xNx 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. Thermodynamic analyses and structural stability studies were performed based on the mixing enthalpies and electronic structures. The mixing enthalpies of TiC1−xNx and TiO1−xNx can be fitted using a second-degree polynomial with the increasing of supercell. The first-principles calculations results reveal that the TiO1−xNx shows large number vacancies segregated in TiO-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 . These results provide theoretical basis for the development and application of the TiC1−xNx and TiO1−xNx solid solutions.

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