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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.

SUBMITTER: Wu H

PROVIDER: S-EPMC4950524 | biostudies-literature | 2016 Jul

REPOSITORIES: biostudies-literature

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High-throughput ab-initio dilute solute diffusion database.

Wu Henry H Mayeshiba Tam T Morgan Dane D

Scientific data 20160719

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 a ...[more]

PMID: 27434308

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