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Crystals 2017, 7(4), 111; doi:10.3390/cryst7040111

First-Principles Investigations on Structural and Elastic Properties of Orthorhombic TiAl under Pressure

Department of Physics, Chongqing Three Gorges University, Wanzhou 404100, China
Institute for Structure and Function, Chongqing University, Chongqing 401331, China
College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
Author to whom correspondence should be addressed.
Academic Editors: Glen Deacon and Helmut Cölfen
Received: 1 March 2017 / Revised: 3 April 2017 / Accepted: 5 April 2017 / Published: 13 April 2017
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The effects of pressure on the structural and elastic properties of orthorhombic TiAl are investigated using first-principles calculations based on density functional theory within the projector augmented wave method. The calculated lattice parameters at 0 GPa are in good agreement with the available experimental data. The pressure dependence of the normalized lattice parameters and the single crystal elastic constants are investigated. By the elastic stability criteria under pressure, it is found that orthorhombic TiAl is mechanically stable under pressure up to 100 GPa. The elastic moduli and Poisson’s ratio under pressure up to 100 GPa are calculated using the Hill average method. The ductility/brittleness under pressure are evaluated, and a critical pressure for brittle-to-ductile transition is found to be 40 GPa. The elastic anisotropy and Debye temperature under different pressure are estimated from the calculations. View Full-Text
Keywords: orthorhombic TiAl; structural property; elastic property; pressure; first-principles orthorhombic TiAl; structural property; elastic property; pressure; first-principles

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Liu, L.; Wu, X.; Wang, R.; Nie, X.; He, Y.; Zou, X. First-Principles Investigations on Structural and Elastic Properties of Orthorhombic TiAl under Pressure. Crystals 2017, 7, 111.

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