Ab initio calculations and experimental studies of site substitution of ternary elements in WC

Structural and electronic properties of the tungsten carbide (WC)–12% X (X = C, Cr, Co, Zr) alloys are reported in this article. All calculations are based on density functional theory (DFT) within the generalized gradient approximation (GGA). We report the lattice parameters, bulk moduli and heat formation of the selected alloys. The stability mechanism and bond character studied in the context of the Cr, Co, and Zr substituted atoms in the WC hcp-supercell, confirmed the addition and the use of cobalt (Co) with tungsten carbides in thermal spraying processes. Correlations between high velocity oxygen fuel (HVOF) sprayed WC–12% Co microstructure and electronic and mechanical properties are also discussed.