Shear induced deformation twinning evolution in thermoelectric InSb

ZT Lu and B Huang and GD Li and XL Zhang and Q An and B Duan and PC Zhai and QJ Zhang and WA Goddard, NPJ COMPUTATIONAL MATERIALS, 7, 111 (2021).

DOI: 10.1038/s41524-021-00581-x

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.

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