Stacking-fault energy and anti-Invar effect in Fe-Mn alloy from first principles
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 6, 060201- p.Article in journal (Refereed) Published
Based on state-of-the-art density-functional-theory methods we calculate the stacking-fault energy of the prototypical high-Mn steel Fe-22.5 at% Mn between 300 and 800 K. We estimate magnetic thermal excitations by considering longitudinal spin fluctuations. Our results demonstrate that the interplay between the magnetic excitations and the thermal lattice expansion is the main factor determining the anti-Invar effect, the hcp-fcc transformation temperature, and the stacking-fault energy, all of which are in good agreement with measurements.
Place, publisher, year, edition, pages
2012. Vol. 86, no 6, 060201- p.
Fcc/Hcp Martensitic-Transformation, Iron-Manganese Alloys, Trip/Twip Steels, Phase, Antiferromagnetism, Systems, Metals
IdentifiersURN: urn:nbn:se:kth:diva-103154DOI: 10.1103/PhysRevB.86.060201ISI: 000308127600001ScopusID: 2-s2.0-84865687613OAI: oai:DiVA.org:kth-103154DiVA: diva2:559433
FunderSwedish Research Council
QC 201210092012-10-092012-10-042012-10-09Bibliographically approved