A computational study of interfaces in WC-Co cemented carbides

Petisme, Martin,1981Chalmers tekniska högskola,Chalmers University of Technology (author)

Interfaces in WC-Co cemented carbides have been investigated using the density functional theory (DFT). Six different model WC/WC grain boundaries are considered, together with the corresponding WC surfaces and WC/Co phase boundaries. The contribution to the grain boundary energies arising from misfit is estimated using an analytical bond order potential (ABOP) and the effect of magnetism is investigated using spinpolarized and non-spinpolarized calculations. A systematic study of adsorption of Co to WC surfaces, Co segregation to WC/WC grain boundaries and Co substitution at WC/Co phase boundaries has been carried out. Adsorption of Co to most WC surfaces is predicted, and result in a monolayer coverage of Co and sometimes a mixed Co/W or Co/W monolayer. The WC surfaces will become prewetted with Co as soon as the atoms become mobile at finite temperatures. Co substitutional segregation is predicted to all model WC/WC grain boundaries in 0.5 monolayer proportion. The segregation of Co to grain boundaries stabilizes the continuous skeleton network of hard WC grains in cemented carbides. Using the obtained interfacial energies, the wetting and the driving force for cobalt grain boundary infiltration are discussed. A dependence on the wetting efficiency on the carbon chemical potential is predicted, which could be an explanation for the better wetting observed experimentally under W-rich conditions.

Johansson, Sven,1981Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)f00svjo (author)
Wahnström, Göran,1955Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)tfsgw (author)
Chalmers tekniska högskola (creator_code:org_t)

In:Modelling and Simulation in Materials Science and Engineering: IOP Publishing23:4, s. 045001-1361-651X0965-0393

By the author/editor: Petisme, Martin, ...; Johansson, Sven, ...; Wahnström, Göran ...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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