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A computational stu...
A computational study of special grain boundaries in WC–Co cemented carbides
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- Johansson, Sven, 1981 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Petisme, Martin, 1981 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Wahnström, Göran, 1955 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- Elsevier BV, 2015
- 2015
- English.
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In: Computational Materials Science. - : Elsevier BV. - 0927-0256. ; 98, s. 345-353
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Abstract
Subject headings
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- In this work, we model Sigma = 2 and Sigma = 1 {10 (1) over bar0}parallel to{10 (1) over bar0} WC/WC boundaries in WC-Co using density functional theory (DFT). In particular, the misfit structure of the Sigma = 2 twist boundary is modeled explicitly with a previously developed Peierls-Nabarro model for misfit dislocations. The grain boundary energy of the twist boundary is found to be 0.7 J/m(2), which is small in comparison with energies of general WC/WC boundaries. The misfit structure can be described as a square network of screw dislocations with Burgers vectors 1/6 . Our calculations show that Co will not segregate to the Sigma = 2 twist boundary, which contrasts with predictions for other WC/WC boundaries that typically give half a monolayer of segregated Co.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- Density functional theory
- Cemented carbides
- Grain boundary segregation
- Grain boundary energy
Publication and Content Type
- art (subject category)
- ref (subject category)
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