Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface

► The present work calculate the electronic structure, adhesion energy, optimal geometry, and the interface stability of the polar Fe (110)/WC(0001) interface by using first-principles method. ► The preferred stacking sequence is HCP structure with Fe atoms above the metallic W atoms, as this structure has the lowest interfacial free energy; the effects of the interface on the electronic structures of both the metal Fe and ceramic are mainly localized within the first and second layer. ► The formation of interface will reduce the magnetic moment of interfacial Fe atoms both for C-HCP and W-HCP interfaces. ► Calculations of the interfacial energies provide theoretical evidence for the excellent wear behaviors of Fe/WC composites. The adhesion, stability, electronic structure, and bonding of Fe/WC interfaces were studied using first-principles calculations. The preferred stacking sequence is HCP structure that Fe atoms continue the natural stacking sequence of the bulk WC. For two different interfaces with HCP stacking geometry (C-HCP and W-HCP), the work of adhesion of the optimized Fe/WC interfaces are 9.7Jm−2 for C-HCP and 5.1Jm−2 for W-HCP, respectively. The effects of the interface on the electronic structures of both the metal Fe and ceramic WC are mainly localized within the first and second layers of the interface. C-HCP interface has strong covalency and W-HCP interface is dominated by metallic bonds. The magnetic moments of Fe atoms at interface are decreased in both interfaces. Calculations of the interfacial energies provide theoretical evidence for the excellent wear behaviors of Fe/WC composites. Besides, the chemical bonding properties for the interfacial atoms are also discussed in this paper based on Milliken population method.