Effects of solute elements on mechanical features of WC and Co phases in cemented carbides: High-throughput calculations

Abstract

Solid solution strengthening is a common strategy to enhance the mechanical properties of materials. However, the selection of solutes to strengthen the Co and WC phases in WC-Co cermets lacks theoretical guidance. This work carried out high-throughput first-principles calculations to study the effects of solute elements on the formation possibility, crystal structure stability, elastic properties, and plastic properties of WC and Co solid solutions. The elastic moduli and generalized stacking fault energy were calculated to evaluate their deformation capability. The mechanisms of the enhancement in the mechanical properties were quantified by electronic structure and bonding state analyses. The calculations predicted potential solutes that can elevate the elastic and plastic deformation resistance of Co and WC phases. This study provides a theoretical method and scientific basis for screening appropriate solute elements to achieve high-performance WC-Co cermet materials.