Unexpected variations in the kinetics of solid solution alloys due to local interactions
Tanmoy Chakraborty,
Jutta Rogal
Abstract:Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and kinetic Monte Carlo study of macroscopic diffusion properties of disordered Ti-Ta alloys over the entire composition range. Using simple cluster expansion model Hamiltonians parametrized on density functional theory data, we compute transport properties explicitly including local interactions between the two atomic species and compar… Show more
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