A computational study of interfaces in WC-Co cemented carbides
Journal article, 2015

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.

wetting

WC-Co

density functional theory

grain boundaries

interfaces

cemented carbides

grain boundary sliding

Author

Martin Petisme

Chalmers, Applied Physics, Materials and Surface Theory

Sven Johansson

Chalmers, Applied Physics, Materials and Surface Theory

Göran Wahnström

Chalmers, Applied Physics, Materials and Surface Theory

Modelling and Simulation in Materials Science and Engineering

0965-0393 (ISSN) 1361-651X (eISSN)

Vol. 23 4 045001- 045001

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

Areas of Advance

Materials Science

Subject Categories

Condensed Matter Physics

DOI

10.1088/0965-0393/23/4/045001

More information

Created

10/8/2017