Prediction of defect properties in concentrated solid solutions using a Langmuir-like model (2402.07324v2)

Abstract: The alleged existence of sluggish diffusion in high entropy alloys has drawn controversy. In high entropy alloys, and in general in all solids, transport properties are controlled by point defect concentration, which must be known before performing atomistic simulations to compute transport coefficients. In this work, we present a general Langmuir-like model for defect concentration in an arbitrarily complex solid solution and apply this model to generate expressions for concentrations of vacancies and small interstitial atoms. We then calculate the vacancy concentration as a function of temperature in the equiatomic CoNiCrFeMn and FeAl alloys with modified embedded-atom-method potentials for various chemical orderings, showing there is no clear correlation between vacancy thermodynamics and chemical ordering in the CoNiCrFeMn alloy but clear systematic patterns for FeAl. We believe this is due to the high stability of disordered, random and ordered, intermetallic phases respectively in the CoNiCrFeMn and FeAl systems. This work provides future avenues to the prediction of thermal interstitials and vacancies in solid solutions, which is necessary for models of non-equilibrium behavior of solid solutions.