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First-Principles Study on the Tensile Properties and Failure Mechanism of the CoSb3/Ti Interface

  • Topical Collection: International Conference on Thermoelectrics 2017
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Abstract

The mechanical properties of the CoSb3/Ti interface play a critical role in the application of thermoelectric devices. To understand the failure mechanism of the CoSb3(001)/Ti(01\( \bar{1} \)0) interface, we investigated its response during tensile deformations by first-principles calculations. By comparison with the result between the perfect interface and the interface after atomic migration, we find that the atomic migration at the interface has an obvious influence on the mechanical properties. The tensile tests indicate the ideal tensile stress of the CoSb3/Ti interface after atomic migration decreases by about 8.1% as compared to that of the perfect one. The failure mechanism of the perfect CoSb3/Ti interface is different from that of the migrated CoSb3/Ti interface. For the perfect CoSb3/Ti interface, the breakage of the Co-Sb bond leads to the failure of the system. For the CoSb3/Ti interface after atomic migration, the breakage of the Sb-Sb bond leads to the failure of the system. This is mainly because the new ionic Ti-Sb bonds make the electrons redistributed and weaken the stiffness of the Co-Sb bonds.

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Authors and Affiliations

  1. Department of Engineering Structure and Mechanics, Wuhan University of Technology, Wuhan, 430070, China

    Wuchang She, Qiwen Liu, Pengcheng Zhai,  Jun Li & Lisheng Liu

  2. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070, China

    Hai Mei, Pengcheng Zhai & Lisheng Liu

Authors
  1. Wuchang She
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  2. Qiwen Liu
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  3. Hai Mei
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  4. Pengcheng Zhai
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  5. Jun Li
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  6. Lisheng Liu
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Correspondence to Lisheng Liu.

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She, W., Liu, Q., Mei, H. et al. First-Principles Study on the Tensile Properties and Failure Mechanism of the CoSb3/Ti Interface. J. Electron. Mater. 47, 3210–3217 (2018). https://doi.org/10.1007/s11664-017-5930-x

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  • DOI: https://doi.org/10.1007/s11664-017-5930-x

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