Thermal and dynamic partition of dumbbell interstitials in complex concentrated alloys

Abstract

Complex concentrated alloys (CCAs) are promising candidates for applications in extreme conditions, such as irradiation where interstitial mediated diffusion is important. In CCAs with $N$ principal elements, $\frac{N\left(N+1\right)}{2}$ types of dumbbell interstitials exist. Currently, there is no way to predict the thermal partition (fractional concentration at equilibrium) and the dynamic partition (fractional time an interstitial spends during diffusion) of each type of dumbbell interstitial. To mitigate this issue, this work proposes a theoretical model for computing the equilibrium concentrations and thermal partition of dumbbell interstitials in CCAs and validates the model using grand canonical Monte Carlo simulations. Lattice kinetic Monte Carlo simulations show that the thermal partition is equivalent to the dynamic partition, and both are governed by composition and formation energies of dumbbells. The model proposed provides a foundation for understanding radiation enhanced diffusion and induced segregation in CCAs under irradiation.