Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3

Guodong Li; Qi An; William A. Goddard; Riley Hanus; Pengcheng Zhai; Qingjie Zhang; G. Jeffrey Snyder

doi:10.1016/j.actamat.2015.11.021

Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb₃

Guodong Li, Qi An, William A. Goddard^*, Riley Hanus, Pengcheng Zhai, Qingjie Zhang, G. Jeffrey Snyder

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

CoSb₃ based skutterudite thermoelectric material has superior thermoelectric properties, but the low fracture toughness prevents its widespread commercial application. To determine the origin of its brittle failure, we examined the response of shear deformation in CoSb₃ along the most plausible slip system (010)/<100>, using large-scale molecular dynamics simulations. We find that the brittle failure of CoSb₃ arises from the formation of shear bands due to the destruction of Sb4-rings and the slippage of Co-octahedraes. This leads to the breakage of Co-octahedraes and cavitation, resulting in the crack opening and mechanical failure.

Original language	English (US)
Pages (from-to)	775-780
Number of pages	6
Journal	Acta Materialia
Volume	103
DOIs	https://doi.org/10.1016/j.actamat.2015.11.021
State	Published - Jan 15 2016

Keywords

Brittleness
Molecular dynamics
Shear deformation
Skutterudite CoSb

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

Access to Document

10.1016/j.actamat.2015.11.021

Cite this

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title = "Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3",

abstract = "CoSb3 based skutterudite thermoelectric material has superior thermoelectric properties, but the low fracture toughness prevents its widespread commercial application. To determine the origin of its brittle failure, we examined the response of shear deformation in CoSb3 along the most plausible slip system (010)/<100>, using large-scale molecular dynamics simulations. We find that the brittle failure of CoSb3 arises from the formation of shear bands due to the destruction of Sb4-rings and the slippage of Co-octahedraes. This leads to the breakage of Co-octahedraes and cavitation, resulting in the crack opening and mechanical failure.",

keywords = "Brittleness, Molecular dynamics, Shear deformation, Skutterudite CoSb",

author = "Guodong Li and Qi An and Goddard, {William A.} and Riley Hanus and Pengcheng Zhai and Qingjie Zhang and Snyder, {G. Jeffrey}",

note = "Funding Information: This work is partially supported by National Basic Research Program of China (973-program) under Project no. 2013CB632505 , the 111 Project of China under Project no. B07040, Materials Project by Department of Energy Basic Energy Sciences Program under Grant No. EDCBEE , DOE Contract DE-AC02-05CH11231, National Natural Science Foundation of China (No. 11302156 ), and China Postdoctoral Science Foundation ( 408-32200031 ). Q. A. and W. A. G. were supported by the Defense Advanced Research Projects Agency ( W31P4Q-13-1-0010 , program manager, John Paschkewitz). In addition, Q.A. and W.A.G. also received support from the Army Research Laboratory ( W911NF-12-2-0022 ), and the National Science Foundation ( DMR-1436985 ). Publisher Copyright: {\textcopyright} 2015 Acta Materialia Inc.",

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AU - Li, Guodong

AU - An, Qi

AU - Goddard, William A.

AU - Hanus, Riley

AU - Zhai, Pengcheng

AU - Zhang, Qingjie

AU - Snyder, G. Jeffrey

N1 - Funding Information: This work is partially supported by National Basic Research Program of China (973-program) under Project no. 2013CB632505 , the 111 Project of China under Project no. B07040, Materials Project by Department of Energy Basic Energy Sciences Program under Grant No. EDCBEE , DOE Contract DE-AC02-05CH11231, National Natural Science Foundation of China (No. 11302156 ), and China Postdoctoral Science Foundation ( 408-32200031 ). Q. A. and W. A. G. were supported by the Defense Advanced Research Projects Agency ( W31P4Q-13-1-0010 , program manager, John Paschkewitz). In addition, Q.A. and W.A.G. also received support from the Army Research Laboratory ( W911NF-12-2-0022 ), and the National Science Foundation ( DMR-1436985 ). Publisher Copyright: © 2015 Acta Materialia Inc.

PY - 2016/1/15

Y1 - 2016/1/15

N2 - CoSb3 based skutterudite thermoelectric material has superior thermoelectric properties, but the low fracture toughness prevents its widespread commercial application. To determine the origin of its brittle failure, we examined the response of shear deformation in CoSb3 along the most plausible slip system (010)/<100>, using large-scale molecular dynamics simulations. We find that the brittle failure of CoSb3 arises from the formation of shear bands due to the destruction of Sb4-rings and the slippage of Co-octahedraes. This leads to the breakage of Co-octahedraes and cavitation, resulting in the crack opening and mechanical failure.

AB - CoSb3 based skutterudite thermoelectric material has superior thermoelectric properties, but the low fracture toughness prevents its widespread commercial application. To determine the origin of its brittle failure, we examined the response of shear deformation in CoSb3 along the most plausible slip system (010)/<100>, using large-scale molecular dynamics simulations. We find that the brittle failure of CoSb3 arises from the formation of shear bands due to the destruction of Sb4-rings and the slippage of Co-octahedraes. This leads to the breakage of Co-octahedraes and cavitation, resulting in the crack opening and mechanical failure.

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