DFT_solute_diffusivity_all.xlsx (100.59 kB)

DFT dilute solute diffusion in Al, Cu, Ni, Pd, Pt, Mg, and W

Download (187.78 kB)
dataset
posted on 03.02.2016 by Dane Morgan, Tam Mayeshiba, Dane Morgan

A total of more than 260 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, Pt, and W host lattices have been determined using density functional theory (DFT) calculations and multi-frequency diffusion models.  This dataset include the jump barriers and attempt frequencies for each solute as well as final Arrhenius diffusion constant, D0, and diffusion activation barrier, Q.

Funding

NSF award No. 1148011

History

Licence

Exports

Licence

Exports