Atomistic modeling of pure Co and Co–Al system

Interatomic potentials for pure Co and the Co–Al binary system have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism. The potentials can describe various fundamental physical properties of the relevant materials in good agreement with experimental information. The potential is utilized to an atomistic computation of interfacial properties between fcc-Co (γ) and Co3Al (γ′) phases. It is found that the anisotropy in the γ/γ′ interfacial energy is relatively small and leaves a room for further modification by alloying other elements. The applicability of the atomistic approach to an elaborate alloy design of advanced Co-based superalloys through the investigation of the effect of alloying elements on interfacial and elastic properties is discussed.

► An interatomic potential for pure Co and Co–Al alloy system is developed and used to calculate the γ-Co/γ′-Co3Al interfacial energy. ► The γ/γ′ interfacial energy is relatively less anisotropic and leaves a possibility of further modification by addition of alloying elements. ► The potential can be easily extended to multicomponent Co–Al–W–Metal systems for an elaborate alloy design of advanced Co-based superalloys.