Effect of solute elements (Cr, Mo, Fe, Co) on the adhesion properties of WC/Ni-based binder interface: A first-principles study

In order to compare the adhesion properties of different interfaces between WC and several promising Ni-based binder phase materials and study the effect of solute atoms, the first-principles method was used to calculate the adhesion energy and electronic structures of WC/NiX(X = Cr, Mo, Fe, Co, CrMo, CrMoFeCo) interfaces that were based on the W-terminated HCP-WC(0001)/FCC-Ni(111) interfacial model. The adhesion energy of each WC/NiX interface were ranked as follows: NiFe > NiCo > Ni > NiCrMoFeCo > NiCrMo > NiCr > NiMo. For WC/binary Ni-based binder phase interfaces, the adhesion strength mainly depended on the bonding between Ni and W, which was strongly affected by nearby solute atoms. For multi-element Ni-based binder phase, the distribution of different electronegative atoms had an influence on the stability of structure and adhesion strength. Mo would weaken the adhesion strength of the WC/NiMo interface but strengthen it of the WC/NiCrMo interface. Metallic bonding was the main chemical bonding in WC/NiX interfaces. Results of density of state (DOS) further indicated that Ni atoms played a key role on the adhesion properties of WC/NiX(X = Cr, Mo, Fe, Co) interfaces, while the adhesion properties of WC/NiCrMoFeCo interfaces were affected by distribution of Cr and Co atoms more obviously. •Adhesion strength and electronic structures of six kinds of the WC/NiX interfaces were compared.•The bonding strength between Ni atoms and WC surface was strongly affected by the nearby Cr or Mo atom in binary Ni-based binder.•Mo would weaken the adhesion strength of WC/NiMo interface but strengthen it of WC/NiCrMo interface.•Replacing Ni atoms by solute atoms stage by stage to study the WC/NiCrMoFeCo interface.