Structure and failure mechanism of the thermoelectric CoSb3/TiCoSb interface

Guodong Li; Shiqiang Hao; Umut Aydemir; Max Wood; William A. Goddard; Pengcheng Zhai; Qingjie Zhang; G. Jeffrey Snyder

doi:10.1021/acsami.6b07320

Structure and failure mechanism of the thermoelectric CoSb₃/TiCoSb interface

Guodong Li, Shiqiang Hao, Umut Aydemir, Max Wood, William A. Goddard, Pengcheng Zhai, Qingjie Zhang^*, G. Jeffrey Snyder

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

The brittle behavior and low strength of CoSb₃/TiCoSb interface are serious issues concerning the engineering applications of CoSb₃ based or CoSb₃/TiCoSb segmented thermoelectric devices. To illustrate the failure mechanism of the CoSb₃/TiCoSb interface, we apply density functional theory to investigate the interfacial behavior and examine the response during tensile deformations. We find that both CoSb₃(100)/TiCoSb(111) and CoSb₃(100)/TiCoSb(110) are energetically favorable interfacial structures. Failure of the CoSb₃/TiCoSb interface occurs in CoSb₃ since the structural stiffness of CoSb₃ is much weaker than that of TiCoSb. This failure within CoSb₃ 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 of the CoSb₃/TiCoSb interface is similar to that of bulk CoSb₃, but the ideal tensile strength and failure strain of the CoSb₃/TiCoSb interface are much lower than those of bulk CoSb₃. This can be attributed to the weakened stiffness of the Co-Sb framework because of structural rearrangement near the interfacial region.

Original language	English (US)
Pages (from-to)	31968-31977
Number of pages	10
Journal	ACS Applied Materials and Interfaces
Volume	8
Issue number	46
DOIs	https://doi.org/10.1021/acsami.6b07320
State	Published - Nov 23 2016

Funding

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).

Keywords

bond breakage
ideal strength
interfacial structure
tensile failure mode
thermoelectric

ASJC Scopus subject areas

General Materials Science

Access to Document

10.1021/acsami.6b07320

Cite this

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title = "Structure and failure mechanism of the thermoelectric CoSb3/TiCoSb interface",

abstract = "The brittle behavior and low strength of CoSb3/TiCoSb interface are serious issues concerning the engineering applications of CoSb3 based or CoSb3/TiCoSb segmented thermoelectric devices. To illustrate the failure mechanism of the CoSb3/TiCoSb interface, we apply density functional theory to investigate the interfacial behavior and examine the response during tensile deformations. We find that both CoSb3(100)/TiCoSb(111) and CoSb3(100)/TiCoSb(110) are energetically favorable interfacial structures. Failure of the CoSb3/TiCoSb interface occurs in CoSb3 since the structural stiffness of CoSb3 is much weaker than that of TiCoSb. This failure within CoSb3 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 of the CoSb3/TiCoSb interface is similar to that of bulk CoSb3, but the ideal tensile strength and failure strain of the CoSb3/TiCoSb interface are much lower than those of bulk CoSb3. This can be attributed to the weakened stiffness of the Co-Sb framework because of structural rearrangement near the interfacial region.",

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