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Theoretical predictions of thermodynamic and mechanical properties of TMAl (TM = Ni, Fe, Ti)

In this work, the thermodynamic properties of TMAl (TM = Ni, Fe, Ti) compounds were studied at a temperature of 0–1000 K and a pressure of 0–40 GPa through first principles based on density functional theory. The thermal expansion coefficient α and Debye temperature ( θ D ) is sensitive to temperatu...

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Published in:Applied physics. A, Materials science & processing Materials science & processing, 2020-12, Vol.126 (12), Article 930
Main Authors: Zhou, Shenggang, Zhang, Cong, Xu, Yang, Tian, Chang, Cao, Yong, Luo, Penghui, Tian, Meiling, You, Yuanqi, Wang, Liqiong
Format: Article
Language:English
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Summary:In this work, the thermodynamic properties of TMAl (TM = Ni, Fe, Ti) compounds were studied at a temperature of 0–1000 K and a pressure of 0–40 GPa through first principles based on density functional theory. The thermal expansion coefficient α and Debye temperature ( θ D ) is sensitive to temperature and pressure. The single crystal elastic constants and polycrystalline elastic properties were calculated by the stress–strain method and Voigt–Reuss–Hill approximation. By analyzing the elastic anisotropy index ( A U , A comp , A shear , and A 1 , A 2 , A 3 ) and the surface structure and projection of Young’s modulus, the anisotropy of TMAl compounds was discussed. In addition, the sound velocities, anisotropy of the sound velocities and the electronic structures were also discussed.
ISSN:0947-8396
1432-0630
DOI:10.1007/s00339-020-04110-3