3dtransition metal impurities in aluminum: A first-principles study

In this work, appropriate description of interactions of $3d$ transition metals in aluminum $(\text{Al}\text{\ensuremath{-}}3d)$ is attained from first-principles using $\text{LDA}+U$ potential within density-functional theory. By reproducing diffusion coefficients of $3d$ transition metals in aluminum in agreement with reliable data from experiments, activation energies, and diffusion prefactors along with different aspects of the $\text{Al-}3d$ systems are presented. Al alloy with dilute concentration of $3d$ solutes Fe, Cr, or Mn is magnetic. The physics underlying the anomalously low diffusivities of $3d$ solutes in Al is discussed.