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

Guodong Li; Qi An; Sergey I. Morozov; Bo Duan; Pengcheng Zhai; Qingjie Zhang; William A. Goddard III; G. Jeffrey Snyder

doi:10.1039/C8TA03837F

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

Guodong Li,

*^ab Qi An,

^c Sergey I. Morozov,

^d Bo Duan,^a Pengcheng Zhai,^a Qingjie Zhang,*^a William A. Goddard III^e and G. Jeffrey Snyder

Author affiliations

* Corresponding authors

^a State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China
E-mail: guodonglee@whut.edu.cn, zhangqj@whut.edu.cn

^b Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA

^c Department of Chemical and Materials Engineering, University of Nevada Reno, Reno, Nevada 89557, USA

^d Department of Computer Simulation and Nanotechnology, South Ural State University, Chelyabinsk 454080, Russia

^e Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA

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.

This article is part of the themed collection: 2018 Journal of Materials Chemistry A HOT Papers

Supplementary files

Article information

DOI: https://doi.org/10.1039/C8TA03837F
Article type: Paper
Submitted: 25 Apr 2018
Accepted: 24 May 2018
First published: 25 May 2018

Download Citation

J. Mater. Chem. A, 2018,6, 11743-11750

Permissions

Request permissions

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Journal of Materials Chemistry A