Thermal and structural properties of the martensitic transformations in Fe7Pd3 shape memory alloys: an ab initio-based molecular dynamics study

Ferromagnetic shape memory alloys, including the Fe7Pd3 system, constitute an upcoming class of functional materials, whose atomic-scale physical foundations are still insufficiently understood. The present work employs molecular dynamics simulations, based on ab initio derived embedded atom method...

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Bibliographic Details
Published in:New journal of physics 2019-06, Vol.21 (6), p.063007
Main Authors: Holm, Alexander, Mayr, Stefan G
Format: Article
Language:English
Subjects:
Alloy systems
Crystallography
Embedded atom method
embedded atom method (EAM) potentials
Fe7Pd3
ferromagnetic shape memory alloys
Ferromagnetism
Functional materials
Martensite
martensitic phase transitions
Martensitic transformations
Molecular dynamics
molecular dynamics simulations
Physics
Shape memory alloys
Thermodynamic properties
Twin boundaries
Twinning
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Summary:Ferromagnetic shape memory alloys, including the Fe7Pd3 system, constitute an upcoming class of functional materials, whose atomic-scale physical foundations are still insufficiently understood. The present work employs molecular dynamics simulations, based on ab initio derived embedded atom method potentials, to study martensitic transformations and twin variant reorientation. We address thermal and stress induced austenite-martensite transitions, twinning, as well as twin boundary mobility. While the predicted thermal properties are in accordance with experimental observations, we explore the detailed crystallography underlying transformation as well as twin boundary motion.
ISSN:1367-2630
DOI:10.1088/1367-2630/ab20f0