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.