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

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


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 languageEnglish (US)
Pages (from-to)775-780
Number of pages6
JournalActa Materialia
StatePublished - Jan 15 2016


  • 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


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