Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 17, 174101- p.Article in journal (Refereed) Published
Using first-principles alloy theory, we calculate the vacancy formation energies of paramagnetic face-centered-cubic (fcc) Fe-Cr-Ni alloys as a function of chemical composition. These alloys are well-known model systems for low carbon austenitic stainless steels. The theoretical predictions obtained for homogeneous chemistry and relaxed nearest-neighbor lattice sites are in line with the experimental observations. In particular, Ni is found to decrease and Cr to increase the vacancy formation energy of the ternary system. The results are interpreted in terms of effective chemical potentials. The impact of vacancy on the local magnetic properties of austenitic steel alloys is also investigated.
Place, publisher, year, edition, pages
2012. Vol. 85, no 17, 174101- p.
IdentifiersURN: urn:nbn:se:uu:diva-174713DOI: 10.1103/PhysRevB.85.174101ISI: 000303387900001OAI: oai:DiVA.org:uu-174713DiVA: diva2:528703