DFT dilute solute diffusion in Al, Cu, Ni, Pd, Pt, Mg, Fe, W, Mo, Au, Ca, Ir, Pb, Ag, Zr

2018-12-05T01:24:16Z (GMT) by Dane Morgan Tam Mayeshiba Dane Morgan
<p>A total of more than 400 dilute solute diffusion systems in FCC, BCC, and HCP host lattices (Al, Cu, Ni, Pd, Pt, Mg, Fe, W, Mo, Au, Ca, Ir, Pb, Ag and Zr) 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.</p>

License

CC BY 4.0