First-principles theory of magnetically driven anomalous ordering in bcc Fe-Cr alloys
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 9, 094436- p.Article in journal (Refereed) Published
Ab initio perturbation-theory techniques, such as the generalized perturbation method and magnetic force theorem, are used to determine the Heisenberg exchange interaction parameters and the effective cluster interactions in Fe-rich bcc Fe-Cr alloys in different magnetic states. We establish a direct connection between chemical and magnetic exchange interactions, as well as their dependence on the global magnetic state of the alloy. These findings have important implications for phase equilibria in magnetic alloys. In particular, we demonstrate that the experimentally reported concentration interval of anomalous ordering in Fe-Cr alloys is determined by the thermal history of the alloys through the value of global magnetization at the annealing temperature.
Place, publisher, year, edition, pages
2008. Vol. 77, no 9, 094436- p.
exchange interactions, ferromagnetic metals, mossbauer, system, iron, decomposition, energies
Physical Chemistry Condensed Matter Physics Metallurgy and Metallic Materials
IdentifiersURN: urn:nbn:se:kth:diva-17422DOI: 10.1103/PhysRevB.77.094436ISI: 000254542500116ScopusID: 2-s2.0-41549156032OAI: oai:DiVA.org:kth-17422DiVA: diva2:335466
QC 201005252010-08-052010-08-052016-05-11Bibliographically approved