First-principles simulations of metal-ceramic interface adhesion: Co/WC versus Co/TiC

Autor:	Mikael Christensen, Göran Wahnström, S.V. Dudiy
Rok vydání:	2002
Předmět:	Pseudopotential Materials science Chemical engineering Sintering Cermet Wetting Electronic structure Adhesion Surface energy Carbide
Zdroj:	Physical Review B. 65
ISSN:	1095-3795 0163-1829
Popis:	With the purpose to understand the fundamental difference between two industrially important classes of hard materials, WC-Co cemented carbides and TiC-Co cermets, we do a comparative study of Co/WC and Co/TiC interface adhesion. Using first-principles density-functional plane-wave pseudopotential calculations, we analyze the energetics and electronic structure of the Co/WC interface, and compare with previously reported results for Co/TiC. Values for the work of separation and the interface energy are provided for a set of model Co(001)/WC(001) interfaces with fcc Co and cubic WC, which is a relevant case in sintering of Ti(W)C-Co cermets. The known fact of better wetting for Co on WC than on TiC is confirmed and explained in terms of the electronic structure. Both Co/WC and Co/TiC are characterized by strong covalent Co-C interface bonds. The stronger adhesion in the Co/WC case originates from a larger contribution of the Co-W metal-metal bonding rather than from the Co-C bonds.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::382ba7926a1b142a2c0a75d8e66ed7b5 https://doi.org/10.1103/physrevb.65.045408 Zobrazit plný text záznamu