First-principles calculation of Zr doping on cohesion properties of TiC/W interfaces

The fundamental effects of Zr doping on cohesion properties of TiC/W interfaces were investigated by first-principles calculation. It suggested that the dissolution of Zr atom in TiC/W interface was an endothermic reaction. Calculations also revealed the conflicting role of Zr doping on the interfacial properties of W/TiC, i.e., the W site at the interface layer was favorably substituted by Zr atom, however, substituting Zr for C site at the interface layer could enhance interface stability and strength. In addition, the effects of Zr doping on interface properties were discussed in terms of electronic structures and charge densities to provide a deeper understanding, and the present results agree well with experimental observations in the literature.