Fig. 3. DFT calculations of the WC-Co interfaces.

(A and B) DFT-optimized Ti-doped WC(B)-Co and WC(P)-Co interfacial structures based on the elemental compositional profiles measured by EDS. (C) The energy difference between the interfacial structures before and after the reconstructions as a function of segregation concentration at the L$\overline{1}$ and L0 layers. (D) Calculated segregation energy ∆E_Seg by moving solute atoms from Co to different layers in the WC(B)-Co interface. (E) Calculated segregation energy ∆E_Seg by moving solute atoms from Co to different layers in the WC(P)-Co interface.