We have used density functional theory (DFT) to determine binding energies (BE’s) of carbon-vacancy (C-v) point-defect complexes of probable importance to C-based anelastic relaxation processes in fcc iron alloys. Calculations are presented for three types of stable point defect clusters: C-v pairs, di-C-v triplets, and tri-C-v quadruplets. We demonstrate semi-quantitative consistency of the calculated BE’s with internal friction results on Fe-36%Ni-C alloys. The BE’s, which are in the range-0.37 eV to-0.64 eV, were determined for a hypothetical non-magnetic (NM) fcc Fe. The effect of the magnetic state of fcc Fe on some of these quantities was investigated by DFT and is shown to be significant; the BE’s appear to be reduced in antiferromagnetic (AFM) fcc Fe.
Density functional theory modeling of cation diffusion in tetragonal bulk
ZrO2
: Effects of humidity and hydrogen defect complexes on cation transport