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Published July 7, 2018 | Supplemental Material
Journal Article Open

Determining ideal strength and failure mechanism of thermoelectric CuInTe_2 through quantum mechanics

Abstract

CuInTe_2 is recognized as a promising thermoelectric material in the moderate temperature range, but its mechanical properties important for engineering applications remain unexplored so far. Herein, we applied quantum mechanics (QM) to investigate such intrinsic mechanical properties such as ideal strength and failure mechanism along with pure shear, uniaxial tension, and biaxial shear deformations. We found that the ideal shear strength of CuInTe_2 is 2.43 GPa along the (221)[11−1] slip system, which is much lower than its ideal tensile strength of 4.88 GPa along [1−10] in tension, suggesting that slipping along (221)[11−1] is the most likely activated failure mode under pressure. Shear induced failure of CuInTe_2 arises from softening and breakage of the covalent In–Te bond. However, tensile failure arises from breakage of the Cu–Te bond. Under biaxial shear load, compression leads to shrinking of the In–Te bond and consequent buckling of the In–Te hexagonal framework. We also found that the ideal strength of CuInTe_2 is relatively low among important thermoelectric materials, indicating that it is necessary to enhance the mechanical properties for commercial applications of CuInTe_2.

Additional Information

© The Royal Society of Chemistry 2018. Received 25th April 2018, Accepted 24th May 2018. First published on 25th May 2018. This article is part of the themed collection: 2018 Journal of Materials Chemistry A HOT Papers. This study was partially supported by NSF of China under No. 51772231, the 111 Project of China under Project no. B07040. Q. A. was supported by the National Science Foundation CMMI program under grant no. 1727428. S. M. was thankful for the support by Act 211 Government of the Russian Federation, under No. 02.A03.21.0011 and by the Supercomputer Simulation Laboratory of South Ural State University. There are no conflicts to declare.

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