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Ta addition has considerable effects on the microstructures and mechanical performances of CoCrFeNi alloy systems. Structure search with the special quasirandom structure method and structure identification with first-principles calculations were carried out to investigate the structural, thermodynamic and mechanical properties of CoCrFeNiTax (x = 0.0–1.0) high-entropy alloys in the fcc and bcc lattice frameworks. The predicted lattice parameters of identified structures are in agreement with available experiments. Phase transition between the fcc and bcc lattices was predicted for the lowest-energy structures with increasing Ta content. The predicted temperature dependence of specific heat capacity for the identified structures matches well with the Dulong–Petit, Kepp and Debye Models. Both vibration and configuration entropy contribute to the stabilization of alloy systems, while the latter is about 2–3 times greater than the former. The elastic constants and moduli vary with composition and phase structure. Ta atoms have preference to some atoms like Ni, and form relatively strong bonds with adjacent atoms. The introduction of Ta promotes the electron localization and favors the formation of mixed structures.

Effect of Ta addition on the structural, thermodynamic and mechanical properties of CoCrFeNi high entropy alloys