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Issue 25, 2018
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Determining ideal strength and failure mechanism of thermoelectric CuInTe2 through quantum mechanics

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Abstract

CuInTe2 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 CuInTe2 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 CuInTe2 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 CuInTe2 is relatively low among important thermoelectric materials, indicating that it is necessary to enhance the mechanical properties for commercial applications of CuInTe2.

Graphical abstract: Determining ideal strength and failure mechanism of thermoelectric CuInTe2 through quantum mechanics

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Publication details

The article was received on 25 Apr 2018, accepted on 24 May 2018 and first published on 25 May 2018


Article type: Paper
DOI: 10.1039/C8TA03837F
Citation: J. Mater. Chem. A, 2018,6, 11743-11750

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    Determining ideal strength and failure mechanism of thermoelectric CuInTe2 through quantum mechanics

    G. Li, Q. An, S. I. Morozov, B. Duan, P. Zhai, Q. Zhang, W. A. Goddard III and G. J. Snyder, J. Mater. Chem. A, 2018, 6, 11743
    DOI: 10.1039/C8TA03837F

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