Ab initio modelling of vacancy-solute dragging in dilute irradiated iron-based alloys
2013 (English)In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, ISSN 0168-583X, Vol. 303, 28-32 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2013. Vol. 303, 28-32 p.
Density functional theory, Diffusion, RIS
IdentifiersURN: urn:nbn:se:kth:diva-134683DOI: 10.1016/j.nimb.2013.01.049ISI: 000320151600007ScopusID: 2-s2.0-84884815217OAI: oai:DiVA.org:kth-134683DiVA: diva2:677058
QC 201312092013-12-092013-11-272013-12-09Bibliographically approved