CaltechAUTHORS
Published January 15, 2016 | Version public
Journal Article Metadata-only

Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb_3

Creators

  • 1. ROR icon Wuhan University of Technology
  • 2. ROR icon Northwestern University
  • 3. ROR icon California Institute of Technology

Abstract

CoSb_3 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 CoSb_3 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.

Additional Information

© 2015 Acta Materialia Inc. Published by Elsevier Ltd. Received 7 October 2015; Accepted 8 November 2015; Available online 22 November 2015. 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).

Additional details

Additional titles

Alternative title
Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3

Identifiers

Eprint ID
64060
DOI
10.1016/j.actamat.2015.11.021
Resolver ID
CaltechAUTHORS:20160128-143503212

Related works

Describes
10.1016/j.actamat.2015.11.021 (DOI)

Funding

National Basic Research Program of China
2013CB632505
111 Project of China
B07040
Department of Energy (DOE)
EDCBEE
Department of Energy (DOE)
DE-AC02-05CH11231
National Natural Science Foundation of China
11302156
China Postdoctoral Science Foundation
408-32200031
Defense Advanced Research Projects Agency (DARPA)
W31P4Q-13-1-0010
Army Research Laboratory
W911NF-12-2-0022
NSF
DMR-1436985

Dates

Created
2016-01-28
Created from EPrint's datestamp field
Updated
2021-11-10
Created from EPrint's last_modified field