Shear induced deformation twinning evolution in thermoelectric InSb

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...

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Autores principales:	Zhongtao Lu, Ben Huang, Guodong Li, Xiaolian Zhang, Qi An, Bo Duan, Pengcheng Zhai, Qingjie Zhang, William A. Goddard
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/d07bbdae1440408a89706a22c463609f
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spelling	oai:doaj.org-article:d07bbdae1440408a89706a22c463609f2021-12-02T15:33:10ZShear induced deformation twinning evolution in thermoelectric InSb10.1038/s41524-021-00581-x2057-3960https://doaj.org/article/d07bbdae1440408a89706a22c463609f2021-07-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00581-xhttps://doaj.org/toc/2057-3960Abstract 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 $$(111)[11\bar 2]$$ ( 111 ) [ 11 2 ¯ ] 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.Zhongtao LuBen HuangGuodong LiXiaolian ZhangQi AnBo DuanPengcheng ZhaiQingjie ZhangWilliam A. GoddardNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Zhongtao Lu Ben Huang Guodong Li Xiaolian Zhang Qi An Bo Duan Pengcheng Zhai Qingjie Zhang William A. Goddard Shear induced deformation twinning evolution in thermoelectric InSb
description	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 $$(111)[11\bar 2]$$ ( 111 ) [ 11 2 ¯ ] 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.
format	article
author	Zhongtao Lu Ben Huang Guodong Li Xiaolian Zhang Qi An Bo Duan Pengcheng Zhai Qingjie Zhang William A. Goddard
author_facet	Zhongtao Lu Ben Huang Guodong Li Xiaolian Zhang Qi An Bo Duan Pengcheng Zhai Qingjie Zhang William A. Goddard
author_sort	Zhongtao Lu
title	Shear induced deformation twinning evolution in thermoelectric InSb
title_short	Shear induced deformation twinning evolution in thermoelectric InSb
title_full	Shear induced deformation twinning evolution in thermoelectric InSb
title_fullStr	Shear induced deformation twinning evolution in thermoelectric InSb
title_full_unstemmed	Shear induced deformation twinning evolution in thermoelectric InSb
title_sort	shear induced deformation twinning evolution in thermoelectric insb
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/d07bbdae1440408a89706a22c463609f
work_keys_str_mv	AT zhongtaolu shearinduceddeformationtwinningevolutioninthermoelectricinsb AT benhuang shearinduceddeformationtwinningevolutioninthermoelectricinsb AT guodongli shearinduceddeformationtwinningevolutioninthermoelectricinsb AT xiaolianzhang shearinduceddeformationtwinningevolutioninthermoelectricinsb AT qian shearinduceddeformationtwinningevolutioninthermoelectricinsb AT boduan shearinduceddeformationtwinningevolutioninthermoelectricinsb AT pengchengzhai shearinduceddeformationtwinningevolutioninthermoelectricinsb AT qingjiezhang shearinduceddeformationtwinningevolutioninthermoelectricinsb AT williamagoddard shearinduceddeformationtwinningevolutioninthermoelectricinsb
_version_	1718387111060570112

Shear induced deformation twinning evolution in thermoelectric InSb

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