Configurational thermodynamics of the Fe-Cr sigma phase
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 18, 184206- p.Article in journal (Refereed) Published
Configurational thermodynamics of the Fe-Cr sigma phase is investigated on the basis of an Ising-type configurational Hamiltonian and a single-site mean-field model for the free energy. The parameters of the statistical models are obtained from efficient first-principles calculations using different computational techniques. We demonstrate that the effective pair and multisite interactions in the sigma phase are relatively small, which allows using a simplified model for distributing Fe and Cr atoms among sublattices. We also show that this system exhibits a nontrivial magnetic behavior at high temperatures, which affects the site occupation by Fe and Cr atoms. The structural variation (volume and c/a) that might be present due to neutron irradiation and thermal expansion can lead to an additional atomic redistribution.
Place, publisher, year, edition, pages
2011. Vol. 84, no 18, 184206- p.
IdentifiersURN: urn:nbn:se:kth:diva-51273DOI: 10.1103/PhysRevB.84.184206ISI: 000297102000002ScopusID: 2-s2.0-82455220857OAI: oai:DiVA.org:kth-51273DiVA: diva2:464042
FunderSwedish Research Council
QC 201112122011-12-122011-12-122011-12-12Bibliographically approved