First principles calculation of interfacial stability, electronic and mechanical properties of WC-304 cemented carbides

Based on first-principles Density functional theory (DFT), the binding work, interface energy, electronic structure and interface bonding mechanism of WC-304 stainless steel with Fe-Cr-Ni cemented carbides were calculated. The results show that the interface between Fe (100) and WC (100) C-teminations has the lowest interface distance and the highest binding work when it is constructed with MT position. The subsitution of Fe atoms with Ni atoms results in a decrease in the interfacial distance, measured at 0.9412 Å, accompanied by a simultaneous increase the adhesion work to 9.3647 J/m ² . The stability of the interface structure is significantly influenced by the bonding strength of Fe C bonds. Furthermore, the C Cr bond at the interface exhibits greater strength compared to the C W bond when the W atom is replaced by Cr atom. Therefore, the doping of Cr and Ni atoms in 304 stainless steel results in a more stable interface structure between WC and Fe. The results have important guiding significance for improving the interfacial strength and stability of WC-Fe cemented carbide.