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Media type:
E-Article
Title:
Exploring Coupled Martensitic and Order–Disorder Phase Transitions in Fe7Pd3 Shape Memory Alloys Equilibrated Along the Bain Path
:
An Embedded Atom Method and Ab Initio Based Monte Carlo Study
Contributor:
Holm, Alexander
[Author];
Schmalfuß, Jonathan
[Author];
Mayr, Stefan G.
[Author]
imprint:
Weinheim: Wiley-VCH, [2023]
Published in:Advanced theory and simulations ; 5,3, (2022)
Description:
The ferromagnetic shape memory alloy, Fe7Pd3, not only offers promisingapplications, but also reveals a number of unresolved scientific questions,including coupling between a series of martensite and order–disordertransitions, which are in the focus of the present study. To address andunderstand these aspects, which are of particular importance for controllingphase stability in Fe7Pd3, an ab initio based Monte Carlo simulation code isdeveloped, whose results demonstrate that equilibrated ordered or disorderedphases show distinct dependencies coupled to temperature and latticestructure. Moreover, in equiatomic domains emerging from initiallyrandomized disorder, an intermediate, entropy stabilized phase is identifiedwith significantly higher magnetic anisotropy energy, being advantageous forminiaturized applications. This phase, among other observed configurations,is comprehensively characterized by free energy landscapes andmagneto-structural coupling derived from vibrational analysis of moleculardynamics trajectories and full relativistic spin polarized density functionaltheory ground state calculations, respectively.