An ab initio and experimental studies of the structure, mechanical parameters and state density on the refractory high-entropy alloy systems

The refractory high-entropy alloys (TiZrVMo, TiZrVMoTa, TiZrVMoTaNb, TiZrVMoTaNbCr and TiZrVMoTaNbCrW) possess a single phase solid solutions to the body centered cubic crystal structure. We showed the X-ray diffractograms of the calculation and experimental for refractory high-entropy alloys. However, the results of calculation are basically in agreement with the experimental. The equilibrium volume, thermodynamic stability, elastic constants and anisotropic elastic properties, electronic structures of the refractory high-entropy alloys were employed by the ab initio exact muffin-tin orbitals method. Formation enthalpy and cohesive energy were calculated and used to estimate the stability of the refractory high-entropy alloys. The elastic constants and modulus were obtained by the stress-strain method and the Voigt-Reuss-Hill approximation. Meanwhile, all the alloys showed different mechanical anisotropy for bulk modulus and Young's modulus. The total density and partial density of states were analyzed in physical properties of the refractory high-entropy alloys.