The Structural, Thermodynamic, Mechanical, and Electronic Properties of Multiphase WC–Co Cemented Carbides

WC–Co cemented carbides are widely used in fields such as molds, cutting tools, and drill bits due to their excellent hardness and wear resistance. However, the trace amount of oxygen in the sintering atmosphere can lead to the formation of carbon‐deficient phase (W 2 C) along the sintering process, which deteriorates the performance of the sintered products. To study the basic physicochemical properties of each phase is of great significance for the composition design of cemented carbides. Here, the structural, elastic, thermodynamic, and electronic properties of various phases (WC, W 2 C, and Co) in WC–Co cemented carbides are systematically studied through first‐principles calculations. The results indicate that all three structures meet the mechanical and dynamic stability criterion. In addition, the elastic properties, including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio, indicate that WC has high brittleness and hardness, while metal Co has good ductility. They have a certain anisotropy in 3D space, and there are differences in the anisotropy orientation along different directions. Finally, the minimum thermal conductivity and electronic properties are also calculated and discussed, which can reveal the bonding mechanism between atoms and provide an effective approach for studying the basic physicochemical properties of related composites.