The ferromagnetic shape memory alloy, Fe7Pd3, not only offers promising
applications, but also reveals a number of unresolved scientific questions,
including coupling between a series of martensite and order–disorder
transitions, which are in the focus of the present study. To address and
understand these aspects, which are of particular importance for controlling
phase stability in Fe7Pd3, an ab initio based Monte Carlo simulation code is
developed, whose results demonstrate that equilibrated ordered or disordered
phases show distinct dependencies coupled to temperature and lattice
structure. Moreover, in equiatomic domains emerging from initially
randomized disorder, an intermediate, entropy stabilized phase is identified
with significantly higher magnetic anisotropy energy, being advantageous for
miniaturized applications. This phase, among other observed configurations,
is comprehensively characterized by free energy landscapes and
magneto-structural coupling derived from vibrational analysis of molecular
dynamics trajectories and full relativistic spin polarized density functional
theory ground state calculations, respectively.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:86901 |
| Date | 24 August 2023 |
| Creators | Holm, Alexander, Schmalfuß, Jonathan, Mayr, Stefan G. |
| Publisher | Wiley-VCH |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 2100372, 10.1002/adts.202100372 |
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