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Diffusion of atoms in solids is one of the most fundamental kinetic processesthat ultimately governs many materials properties. Here, we report on acombined first-principles and kinetic Monte Carlo study of macroscopicdiffusion properties of disordered Ti-Ta alloys over the entire compositionrange. Using simple cluster expansion model Hamiltonians parametrized ondensity functional theory data, we compute transport properties explicitlyincluding local interactions between the two atomic species and compare themwith the non-interacting diffusion model for disordered, random alloys.Surprisingly, we find that although these alloys thermodynamically behave asnearly random solid solutions, their kinetic properties deviate significantlyfrom the behavior predicted by diffusion models for non-interacting systems. Weattribute these differences in transport properties to the local interactionsthat create a rather corrugated potential energy landscape and consequentlygive rise to energetically non-degenerate end-states of diffusion processeswhich cannot be realized in a non-interacting disordered or other simplerdiffusion models. The findings emphasize the limitations of the widely knownnon-interacting disordered diffusion model for such systems. Furthermore, weexplain that changes in mobility in these alloys is predominantly due tochanges in the correlation factor caused by the local interactions. Our workthus highlights the importance of explicitly including local interactions whenassessing the transport properties of thermodynamically nearly disorderedalloys.

Unexpected variations in the kinetics of solid solution alloys due to local interactions