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Materials 2017, 10(4), 362;

Deformation Modes and Anisotropy of Anti-Perovskite Ti3AN (A = Al, In and Tl) from First-Principle Calculations

Faculty of Materials and Energy, Southwest University, Chongqing 400715, China
Author to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Received: 27 February 2017 / Revised: 19 March 2017 / Accepted: 25 March 2017 / Published: 29 March 2017
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
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Deformation modes were studied for Ti3AN (A = Al, In and Tl) by applying strain to the materials using first-principle calculations. The states of the bonds changed during the deformation process, and the Ti-N bonds remained structurally stable under deformation. The elastic anisotropy, electronic structures, hardness, and minimum thermal conductivity of anti-perovskite Ti3AN were investigated using the pseudo potential plane-wave method based on density functional theory. We found that the anisotropy of Ti3InN was significantly larger than that of Ti3AlN and Ti3TlN. All three compounds were mechanically stable. The band structures of the three compounds revealed that they were conductors. The minimum thermal conductivities at high temperature in the propagation directions of [100], [110], and [111] were calculated by the acoustic wave velocity, which indicated that the thermal conductivity was also anisotropic. It is indicated that Ti3InN is a good thermal barrier material. View Full-Text
Keywords: deformation mode; anisotropy; thermal conductivity; first-principle calculations deformation mode; anisotropy; thermal conductivity; first-principle calculations

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Chen, K.; Li, C.; Hu, M.; Hou, X.; Li, C.; Chen, Z. Deformation Modes and Anisotropy of Anti-Perovskite Ti3AN (A = Al, In and Tl) from First-Principle Calculations. Materials 2017, 10, 362.

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