Ab initio description of mono-vacancies in austenitic stainless steels
(English)Manuscript (preprint) (Other academic)
Using a first-principles computational method, we have calculated the vacancy formation energies of paramagnetic Fe-Cr-Ni alloys as a function of chemical composition. The theoretical predictions obtained for homogeneous chemistry and relaxed nearest-neighbors are in line with the experimental observation. In particular, Ni is found to decrease and Cr increase the vacancy formation energy of the ternary system.
IdentifiersURN: urn:nbn:se:kth:diva-41555OAI: oai:DiVA.org:kth-41555DiVA: diva2:444628
QC 201109292011-09-292011-09-292011-09-29Bibliographically approved