On the tetragonality of martensites in ferrous shape memory alloy Fe3Pt: A first-principles study
2016 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 111, 56-65 p.Article in journal (Refereed) PublishedText
First-principles calculations have been performed to study the effects of point defects on the tetragonality of martensites in ferrous shape memory alloy Fe3Pt. By computing the Bain path, I show that by considering point defects, all the face-centered cubic (fct) and body-centered cubic (bct) phases with c/a values close to the experimental observations are predicted. Atomic structure analysis gives evidence about the proposed "antiferrodistortive transformation" which was previously derived from the softened phonon mode of Fe3Pt. We discuss the dependence of the Bain path on the concentration of defects and show that the observed bct structures are closely related to the particular shape of the L12 Bain path. Magnetism is identified as the origin of the extremely flat Bain path. The role of the enhanced band Jahn-Teller effect in stabilizing the fct phases is discussed.
Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 111, 56-65 p.
Bain path, Fe3Pt, Ferrous shape memory alloy, First-principles, Calculations, Defects, Iron, Martensite, Platinum, Point defects, Shape memory effect, Antiferrodistortive, Bain paths, Body-centered cubic, Face-centered cubic, First principles, First-principles calculation, First-principles study, Structure analysis, Platinum alloys
IdentifiersURN: urn:nbn:se:kth:diva-186958DOI: 10.1016/j.actamat.2016.03.056ISI: 000375812100007ScopusID: 2-s2.0-84961572623OAI: oai:DiVA.org:kth-186958DiVA: diva2:930170
QC 201605232016-05-232016-05-162016-06-09Bibliographically approved