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First-principles study on structural, elastic and thermal properties of $γ$ $γ$ -TiAl and $α_{2}$ $α_{2}$ -Ti₃Al phases in TiAl-based alloy under high pressure

Chaoyan Zhang

College of Materials Science and Engineering, North University of China, Taiyuan 030051, P. R. China

School of Mechatronic Engineering, Xuzhou College of Industrial Technology, Xuzhou 221100, P. R. China

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Hua Hou

College of Materials Science and Engineering, North University of China, Taiyuan 030051, P. R. China

E-mail Address: houhua@263.net

Corresponding author.

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Yuhong Zhao

College of Materials Science and Engineering, North University of China, Taiyuan 030051, P. R. China

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Xiaomin Yang

College of Materials Science and Engineering, North University of China, Taiyuan 030051, P. R. China

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, and

Yaqiong Guo

College of Materials Science and Engineering, North University of China, Taiyuan 030051, P. R. China

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https://doi.org/10.1142/S0217979217500795Cited by:17 (Source: Crossref)

Abstract

The structural, elastic and thermal properties of $γ$ $γ$ -TiAl and $α_{2}$ $α_{2}$ -Ti₃Al phases in the TiAl-based alloy under pressure were reported using CASTEP program based on the density functional theory. The calculated equilibrium parameters and elastic constants are in good agreement with experimental and the available theoretical data. The results indicate that under the same pressure, the $α_{2}$ $α_{2}$ phase in the direction along $a$ $a$ -axis is easier to be compressed than the $γ$ $γ$ phase, while the compression along $c$ $c$ -axis of $γ$ $γ$ phase is larger than that of $α_{2}$ $α_{2}$ phase; when the pressure is below 20 GPa, both the two phases are elastically stable, but the $γ$ $γ$ phase have higher shear modulus and Young’s modulus, and the $α_{2}$ $α_{2}$ phase has better ductility and plasticity. Debye temperature, bulk modulus, thermal expansion coefficient and heat capacity of the $γ$ $γ$ phase and $α_{2}$ $α_{2}$ phase under high pressure and high temperature were also successfully calculated and compared using the quasi-harmonic Debye model in the present work.

Keywords:

PACS: 87.10.Tf, 45.70.Vn, 05.65.+6, 87.18.Gh, 64.60.an, 81.30.Hd

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