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Published November 23, 2016 | Supplemental Material + Accepted Version
Journal Article Open

Structure and Failure Mechanism of the Thermoelectric CoSb_3/TiCoSb Interface

Abstract

The brittle behavior and low strength of CoSb_3/TiCoSb interface are serious issues concerning the engineering applications of CoSb_3 based or CoSb_3/TiCoSb segmented thermoelectric devices. To illustrate the failure mechanism of the CoSb_3/TiCoSb interface, we apply density functional theory to investigate the interfacial behavior and examine the response during tensile deformations. We find that both CoSb_3(100)/TiCoSb(111) and CoSb_3(100)/TiCoSb(110) are energetically favorable interfacial structures. Failure of the CoSb_3/TiCoSb interface occurs in CoSb_3 since the structural stiffness of CoSb_3 is much weaker than that of TiCoSb. This failure within CoSb_3 can be explained through the softening of the Sb–Sb bond along with the cleavage of the Co–Sb bond in the interface. The failure mechanism the CoSb_3/TiCoSb interface is similar to that of bulk CoSb_3, but the ideal tensile strength and failure strain of the CoSb_3/TiCoSb interface are much lower than those of bulk CoSb_3. This can be attributed to the weakened stiffness of the Co–Sb framework due to structural rearrangement near the interfacial region.

Additional Information

© 2016 American Chemical Society. Publication Date (Web): November 1, 2016. This work is partially supported by National Basic Research Program of China (973-program) under Project no. 2013CB632505, the 111 Project of China under Project no. B07040, Materials Project by Department of Energy Basic Energy Sciences Program under Grant No. EDCBEE, DOE Contract DE-AC02-05CH11231, National Natural Science Foundation of China (No. 11302156), and China Postdoctoral Science Foundation (408-32200031). U.A. acknowledges the financial assistance of The Scientific and Technological Research Council of Turkey. W.A.G. acknowledges the financial assistance form NSF (DMR-1436985). The authors declare no competing financial interest.

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Accepted Version - acsami_2E6b07320.pdf

Supplemental Material - am6b07320_si_001.pdf

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August 22, 2023
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