title: First principles calculation of the interdiffusion coefficient in binary alloys.
abstract: The atomic mechanisms of diffusion in alloys are complex due to the variations of migration energies with environment and the correlations induced by short-range order between the different components. We present a first-principles approach for calculating vacancy-mediated diffusion coefficients in crystalline binary alloys and apply it to obtain the interdiffusion coefficient of Al(1-x)Lix. The rigorous treatment of atomic migration indicates that short- and long-range order induces strongly correlated migration mechanisms that deviate from random walk behavior.
authors.affiliation: Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139, USA.
authors.forename: A
authors.initials: A
authors.lastname: Van der Ven
authors.forename: G
authors.initials: G
authors.lastname: Ceder