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Crystals 2017, 7(2), 39; doi:10.3390/cryst7020039

Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl

1,2,* , 1,2
,
1,2
and
3
1
Institute of Atomic and Molecular Physics and Functional Materials, Jinggangshan University, Ji’an 343000, China
2
School of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343000, China
3
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, China
*
Author to whom correspondence should be addressed.
Academic Editor: Helmut Cölfen
Received: 27 November 2016 / Revised: 25 January 2017 / Accepted: 1 February 2017 / Published: 15 February 2017
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Abstract

A theoretical study of the structural, elastic, and mechanical properties of B19 TiAl intermetallic compound with orthorhombic structure has been carried out by using ab initio density functional theory calculations based on the projector augmented wave and the generalized gradient approximation. The optimized structure parameters are found to be in agreement with the available experimental data. The orthorhombic B19 structure of TiAl is found to be mechanically stable at ground state in terms of formation energy and single crystal elastic constants. Additionally, the polycrystalline bulk, shear and Young’s moduli, Poisson’s ratio, Cauchy pressure, and anisotropy factors are obtained from the single crystal elastic constants. At ground state, the B19 TiAl is found to not only have intrinsic brittleness in terms of Pugh’s ratio, Poisson’s ratio, and Cauchy pressure, but also exhibit elastic anisotropy in terms of elastic anisotropy factors and orientation dependence of Young’s modulus. View Full-Text
Keywords: B19 TiAl; elastic property; mechanical property; ab initio B19 TiAl; elastic property; mechanical property; ab initio
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Wen, Y.; Wang, L.; Liu, H.; Song, L. Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl. Crystals 2017, 7, 39.

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