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

2017-03-07T18:22:32Z (GMT) by Henry Wu Tam Mayeshiba Dane Morgan
<p>A total of more than 360 dilute solute diffusion systems in FCC, BCC, and HCP host lattices (Al, Cu, Ni, Pd, Pt, Mg, Fe, W, Mo, Au, Ca, Ir, Pb, and Ag) 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>