Shear induced deformation twinning evolution in thermoelectric InSb

Creators: Lu, Zhongtao; Huang, Ben; Li, Guodong; Zhang, Xiaolian; An, Qi; Duan, Bo; Zhai, Pengcheng; Zhang, Qingjie; Goddard, William A., III

Abstract

Twin boundary (TB) engineering has been widely applied to enhance the strength and plasticity of metals and alloys, but is rarely adopted in thermoelectric (TE) semiconductors. Our previous first-principles results showed that nanotwins can strengthen TE Indium Antimony (InSb) through In–Sb covalent bond rearrangement at the TBs. Herein, we further show that shear-induced deformation twinning enhances plasticity of InSb. We demonstrate this by employing large-scale molecular dynamics (MD) to follow the shear stress response of flawless single-crystal InSb along various slip systems. We observed that the maximum shear strain for the (111)[112¯] slip system can be up to 0.85 due to shear-induced deformation twinning. We attribute this deformation twinning to the "catching bond" involving breaking and re-formation of In–Sb bond in InSb. This finding opens up a strategy to increase the plasticity of TE InSb by deformation twinning, which is expected to be implemented in other isotypic III–V semiconductors with zinc blende structure.

Additional Information

© The Author(s) 2021. Published in partnership with the Shanghai Institute of Ceramics of the Chinese Academy of Sciences.This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. Received 06 May 2021. Accepted 23 June 2021. Published 16 July 2021. This work was supported by the National Natural Science Foundation of China (number 52022074, 51972253, and 51772231), the Natural Science Foundation of Hubei Province (2020CFB202), and the Fundamental Research Funds for the Central Universities (WUT: 2020III031 and 2020IB001). We acknowledge Sandia National Laboratories for distributing the open-source MD software LAMMPS. Author Contributions. G.L., Q.Z., W.A.G., P.Z., and B.D. conceived the research. Z.L. and B.H. designed and performed the molecular dynamics simulations. Z.L. and X.Z. designed and performed the first-principles calculations. Z.L., G.L., Q.A., and W.A.G. co-wrote the manuscript. Data availability. All necessary data generated or analyzed during this study are included in this published article and its Supplementary Information files. Extra data are available from the corresponding author upon reasonable request. Code availability. Code sharing not applicable to this article, as no custom computer code or algorithm were applied during the current study. The authors declare no competing interests.

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