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Crystals 2018, 8(8), 307; https://doi.org/10.3390/cryst8080307

The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

1
Guangdong Provincial Key Laboratory of Advanced Welding Technology, Guangdong Welding Institute (China-Ukraine E.O. Paton Institute of Welding), Guangzhou 541630, China
2
Key Laboratory of Guangxi Manufacturing System and Advanced Manufacturing Technology, Guilin University of Electronic Technology, Guilin 541004, China
*
Authors to whom correspondence should be addressed.
Received: 21 June 2018 / Revised: 20 July 2018 / Accepted: 22 July 2018 / Published: 25 July 2018
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Abstract

Ni3Al-based superalloys have excellent mechanical properties which have been widely used in civilian and military fields. In this study, the mechanical properties of the face-centred cubic structure Ni3Al were investigated by a first principles study based on density functional theory (DFT), and the generalized gradient approximation (GGA) was used as the exchange-correlation function. The bulk modulus, Young’s modulus, shear modulus and Poisson’s ratio of Ni3Al polycrystal were calculated by Voigt-Reuss approximation method, which are in good agreement with the existing experimental values. Moreover, directional dependences of bulk modulus, Young’s modulus, shear modulus and Poisson’s ratio of Ni3Al single crystal were explored. In addition, the thermodynamic properties (e.g., Debye temperature) of Ni3Al were investigated based on the calculated elastic constants, indicating an improved accuracy in this study, verified with a small deviation from the previous experimental value. View Full-Text
Keywords: intermetallic compound; Ni3Al single crystal; first principles; mechanical property; elastic anisotropy intermetallic compound; Ni3Al single crystal; first principles; mechanical property; elastic anisotropy
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Luan, X.; Qin, H.; Liu, F.; Dai, Z.; Yi, Y.; Li, Q. The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations. Crystals 2018, 8, 307.

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