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Published January 27, 2020 | Supplemental Material + Published
Journal Article Open

Mechanism of Deformation and Failure of In₄Se₃ based Thermoelectric Materials

Abstract

The layered In₄Se₃ based material is recognized as a state-of-the-art n-type thermoelectric material for the middle temperature range of 500 K to 900 K. Despite excellent thermoelectric properties, its inferior mechanical properties restrict its commercial possibilities. In this work, we use Quantum Mechanics (density functional theory) to investigate the ideal strength and failure mechanisms of ideal and Se deficient In₄Se₃ under pure shear and biaxial shear loads. We found that the lowest ideal shear strength of ideal In₄Se₃ is 1.25 GPa along the (100)/<001> slip system. Slippage between the In/Se layer dominates its deformation and failure. With Se vacancies, the ideal strength of In₄Se_(2.75) drops to 1.00 GPa while the failure mechanism remains almost the same as that of ideal In₄Se₃. Moreover, under biaxial shear loads (as in nano-indentation experiments) the ideal strength of In4₄Se₃ increases to 1.50 GPa, with compression now accounting for the failure. Even so, In₄Se₃ shows poorer mechanical properties under biaxial shear loads. These insights into the deformation and failure mechanism of In₄Se₃ compounds should help suggest designing modifications to improve mechanical properties.

Additional Information

© 2019 American Chemical Society. This article is made available for a limited time sponsored by ACS under the ACS Free to Read License, which permits copying and redistribution of the article for non-commercial scholarly purposes. Received: October 24, 2019; Accepted: December 4, 2019; Published: December 4, 2019. This work was supported by the Excellent Dissertation Cultivation Funds of Wuhan University of Technology (2018-YS-078); the National Natural Science Foundation of China (No. 51772231); the Fundamental Research Funds for the Central Universities (No. WUT 2018IB002, 2018IVA041, 2019IVA055, 2019IB006); and the Hubei Provincial Natural Science Foundation of China (No. 2018CFB646). 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. WAG thanks ONR (N00014-18-1-2155) for support. The authors declare no competing financial interest.

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Created:
August 22, 2023
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