A1 Refereed original research article in a scientific journal
On the tetragonality of martensites in ferrous shape memory alloy Fe3Pt: A first-principles study
Authors: Song Lu
Publisher: PERGAMON-ELSEVIER SCIENCE LTD
Publication year: 2016
Journal: Acta Materialia
Journal name in source: ACTA MATERIALIA
Journal acronym: ACTA MATER
Volume: 111
First page : 56
Last page: 65
Number of pages: 10
ISSN: 1359-6454
eISSN: 1873-2453
DOI: https://doi.org/10.1016/j.actamat.2016.03.056
Abstract
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 L1(2) 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. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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 L1(2) 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. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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