27.01.2020 | ICFSMA 2019 | Ausgabe 1/2020
First-Principles Study of the Structure and Properties of Fe3Pd and Fe–Pd–Rh Alloys
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- Shape Memory and Superelasticity > Ausgabe 1/2020
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The online version of this article (https://doi.org/10.1007/s40830-020-00268-0) contains supplementary material, which is available to authorized users.
This article is an invited submission to Shape Memory and Superelasticity selected from presentations at the International Conference on Ferromagnetic Shape Memory Alloys (ICFSMA) held June 2–7, 2019 in Prague, Czech Republic, and has been expanded from the original presentation.
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Abstract
In the present work, the structural, magnetic and electronic properties of Rh-doped Fe–Pd alloys were studied by means of the first-principles approach. The calculations of the lattice parameters, formation energy, magnetic moments and total and partial densities of states were performed for ordered Fe70Pd30, Fe75Pd25, Fe50Pd50, Fe50Pd43.75Rh6.25, Fe50Pd37.5Rh12.5 compositions and disordered Fe75Pd25 one, which were formed by 16-atom supercell approach. It is shown that face-centered tetragonal structure is stable for all considered compositions instead of Fe70Pd30 and Fe75Pd25. For the latter, the disordered base-centered tetragonal structure is found to be favorable. Besides, the Rh addition results in decrease in the tetragonal ratio and to increase in the total magnetic moment.
