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

Li, Guodong and An, Qi and Morozov, Sergey I. and Duan, Bo and Zhai, Pengcheng and Zhang, Qingjie and Goddard, William A., III and Snyder, G. Jeffrey (2018) Determining ideal strength and failure mechanism of thermoelectric CuInTe_2 through quantum mechanics. Journal of Materials Chemistry A, 6 (25). pp. 11743-11750. ISSN 2050-7488. doi:10.1039/C8TA03837F.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
Li, Guodong0000-0002-4761-6991
An, Qi0000-0003-4838-6232
Morozov, Sergey I.0000-0001-6226-5811
Duan, Bo0000-0003-0536-843X
Zhai, Pengcheng0000-0002-5737-5220
Goddard, William A., III0000-0003-0097-5716
Snyder, G. Jeffrey0000-0003-1414-8682
Alternate Title:Determining ideal strength and failure mechanism of thermoelectric CuInTe2 through quantum mechanics
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.
Funding AgencyGrant Number
National Natural Science Foundation of China51772231
111 Project of ChinaB07040
Russian Federation02.A03.21.0011
South Ural State UniversityUNSPECIFIED
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Issue or Number:25
Record Number:CaltechAUTHORS:20180608-100717105
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:86913
Deposited By: George Porter
Deposited On:08 Jun 2018 18:33
Last Modified:15 Nov 2021 20:43

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