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, G. Jeffrey Snyder

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)11743-11750
Number of pages8
JournalJournal of Materials Chemistry A
Issue number25
StatePublished - 2018

ASJC Scopus subject areas

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)

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