The equilibrium morphology of WC particles – A combined ab initio and experimental study

Abstract

We report an ab initio density functional theory study, complemented by parallel experimental work, of the equilibrium shape of WC particles. The equilibrium shape is simulated under the condition of little or no liquid-phase sintering. The effects of the carbon-rich and carbon-deficient conditions and the adsorption of Co and Ni atoms on the surface of WC particles are investigated. The equilibrium shape of WC particles is found to be a truncated triangular prism under both carbon-rich and carbon-deficient conditions. The adsorption of Co and Ni on the WC surface can promote the formation of either truncated triangular prisms or near-hexagonal prisms, depending on their specific combination with the carbon chemical potential. Under all the conditions investigated, the equilibrium shapes of WC crystals can be described as “bulky” rather than “plate-like”. The findings in this study are consistent with the experimental observations.