Ab initio modelling of vacancy-solute dragging in dilute irradiated iron-based alloys

The formation of solute-defect nanoclusters in RPV steels is the main cause of radiation induced embrittlement. Solute atoms may diffuse in the alloy by a vacancy drag mechanism, depending on the strength of interaction with point defects. A multifrequency model based on ab initio computed migration barriers was applied in order to investigate the possibility of solute drag in iron-based bcc binary alloys containing Ni, Cr, Cu or Mn, and the obtained solute diffusion coefficients were compared with previous experiments. The results show that Ni is expected to be dragged at temperatures below approximately 900 K, while Cr and Mn are not involved in the dragging mechanism. As for Cu, the results are controversial because the computed migration barriers are strongly affected by the particular choice of the ab initio method. (C) 2013 Elsevier B.V. All rights reserved.