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.

为了比较WC与几种有前途的Ni基粘结剂相材料之间不同界面的粘附性能并研究溶质原子的影响，采用第一原理方法计算WC / NiX（X的粘附能和电子结构=基于W端接的HCP-WC（0001）/ FCC-Ni（111）界面模型的Cr，Mo，Fe，Co，CrMo，CrMoFeCo）界面。每个WC / NiX界面的附着力排名如下：NiFe> NiCo> Ni> NiCrMoFeCo> NiCrMo> NiCr> NiMo。对于WC / Ni基二元键合相界面，粘合强度主要取决于Ni和W之间的键合，而该键合强烈地受到附近溶质原子的影响。对于多元素镍基粘合剂相，不同电负性原子的分布对结构的稳定性和附着强度有影响。Mo会削弱WC / NiMo界面的粘合强度，但会增强WC / NiCrMo界面的粘合强度。在WC / NiX界面中，金属键合是主要的化学键合。状态密度（DOS）的结果进一步表明，Ni原子在WC / NiX（X = Cr，Mo，Fe，Co）界面的附着性能中起关键作用，而WC / NiCrMoFeCoCo界面的附着性能受WC / NiX的影响。 Cr和Co原子的分布更明显。