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.

16 pages, 5 figures, submitted to Scientific Data. The diffusion dataset can be found at: http://dx.doi.org/10.6084/m9.figshare.1546772 http://diffusiondata.materialshub.org

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