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
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