3d transition metal impurities in aluminum: A first-principles study

In this work, appropriate description of interactions of 3d transition metals in aluminum (Al-3d) is attained from first-principles using 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 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.