Detail

High-throughput Ab-initio Dilute Solute Diffusion Database

Morgan, Dane; Mayeshiba, Tam; Henry, Wu

Year

2016

Source Name

ab_initio_solute_database

Contacts

Morgan, Dane
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.