High-throughput ab-initio dilute solute diffusion database

doi:10.1038/sdata.2016.54

High-throughput ab-initio dilute solute diffusion database

2016-07-19

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DOI：10.1038/sdata.2016.54

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AbstractWe 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.

High-throughput ab-initio dilute solute diffusion database

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