Detail

Dataset for High-throughput Ab-initio Dilute Solute Diffusion Database

Wu, Henry; Mayeshiba, Tam; Morgan, Dane

DOI

10.18126/M2X59R View on Datacite
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.