Dependence of vacancy-solute interactions on magnetic state in dilute iron-based alloys
2011 (English)In: Solid-Solid Phase Transformations in Inorganic Materials: Part 2 / [ed] Y. Brechet, E. Clouet, A. Deschamps, A. Finel, F. Soisson, Zurich-Durnten, Switzerland: TRANS TECH PUBLICATIONS , 2011, 979-984 p.Conference paper (Refereed)
Vacancy-solute interactions play a crucial role in diffusion-controlled phase transformations, such as ordering or decomposition, which occur in alloys under heat treatment or under irradiation. The knowledge of these interactions is important for predicting long-term behavior of nuclear materials (such as reactor steels and nuclear-waste containers) under irradiation, as well as for advancing our general understanding of kinetic processes in alloys. Using first-principles calculations based on density functional theory and employing the locally self-consistent Green’s function technique, we develop a database of vacancy-solute interactions in dilute alloys of bcc Fe with 3p (Al, Si, P, S), 3d (Ti – Cu), and 4d (Nb – Ag) elements. Interactions within the first two coordination shells have been computed in the ferromagnetic state as well as in the paramagnetic (disordered local moment) state of the iron matrix. Magnetism is found to have a very strong effect on the vacancy-solute interactions.
Place, publisher, year, edition, pages
Zurich-Durnten, Switzerland: TRANS TECH PUBLICATIONS , 2011. 979-984 p.
, Diffusion and Defect Data Pt.B: Solid State Phenomena, ISSN 1012-0394
Metallurgy and Metallic Materials Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-85845DOI: 10.4028/www.scientific.net/SSP.172-174.979ISI: 000303359700152ScopusID: 2-s2.0-79960911363OAI: oai:DiVA.org:kth-85845DiVA: diva2:500142
International Conference on Solid-Solid Phase Transformations in Inorganic Materials, PTM 2010; Avignon; 6 June 2010 through 11 June 2010
QC 201202172012-02-132012-02-132012-02-17Bibliographically approved