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Pressure-induced structure, electronic, thermodynamic and mechanical properties of Ti2AlNb orthorhombic phase by first-principles calculations

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Abstract

Effects of pressure on lattice parameters, electronic, thermodynamic and mechanical properties of the fully ordered Ti2AlNb orthorhombic phase were studied using first-principles calculations based on density functional theory (DFT). The bonding nature for ordering orthorhombic Ti2AlNb was revealed quantitatively through the electronic structure analyzing. The external pressures play limited roles in the elastic anisotropy of the alloy due to the outstanding dynamical and mechanical stabilities under pressure. However, the shear modulus of O phase manifests anisotropic, where {010} shear planes are the easiest planes to cleave among the principal planes under all pressures. The heat capacities, volume expansions and thermal expansion coefficients were calculated using the quasi-harmonic approximation model based on the phonon dispersion curves. Meanwhile, the bulk modulus, Young’s modulus, shear modulus and the hardness are promptly enhanced under pressure. The predicted results give hints to design Ti2AlNb-based alloy as high-pressure applications.

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Acknowledgements

This work was financially supported by the National Natural Science Foundation of China (Nos. 50971043 and 51171046), the Research Fund for the Doctoral Program of Higher Education of China (No. 20133514110006), the Natural Science Foundation of Fujian Province, China (No. 2014J01176), and the Program for New Century Excellent Talents in University of Fujian Province, China (No. JA10013).

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  1. Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China

    Zhen-Yi Wei, Kang-Ming Hu, Bai-Sheng Sa & Bo Wu

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  1. Zhen-Yi Wei
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  2. Kang-Ming Hu
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  3. Bai-Sheng Sa
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Correspondence to Bo Wu.

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Wei, ZY., Hu, KM., Sa, BS. et al. Pressure-induced structure, electronic, thermodynamic and mechanical properties of Ti2AlNb orthorhombic phase by first-principles calculations. Rare Met. 40, 1–11 (2021). https://doi.org/10.1007/s12598-017-0915-8

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