Morphology of WC grains in WC-Co alloys: Theoretical determination of grain shape
Artikel i vetenskaplig tidskrift, 2007

A theoretical approach to predict grain morphology from interface energies computed using density-functional theory is presented and applied to the WC–Co system. The dependences of the WC grain shape on the geometrical misfit at the Co/WC metal–ceramic interface, and on the carbon chemical potential are investigated. The WC grains are predicted to be hexagonal when the interfaces are assumed to be coherent, and change to a truncated triangular shape where the long prism side lengths are five times longer than the short side lengths, when the interfaces are assumed to be incoherent.




Ab initio calculation


Mikael Christensen

Göran Wahnström

Chalmers, Teknisk fysik, Material- och ytteori

S. Lay

C.H. Allibert

Acta Mater.

Vol. 55 1515-


Den kondenserade materiens fysik

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