title: High-throughput ab-initio dilute solute diffusion database.
abstract: We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using experimental and simulated values of host self-diffusivity. We find good agreement with experimental solute diffusion data, obtaining a weighted activation barrier RMS error of 0.176 eV when excluding magnetic solutes in non-magnetic alloys. The compiled database is the largest collection of consistently calculated ab-initio solute diffusion data in the world.
authors.affiliation: Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
authors.forename: Henry
authors.initials: H
authors.lastname: Wu
authors.affiliation: Materials Science Program, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
authors.forename: Tam
authors.initials: T
authors.lastname: Mayeshiba
authors.affiliation: Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
authors.forename: Dane
authors.identifier: 0000-0002-4911-0046
authors.initials: D
authors.lastname: Morgan