Sözen, Halil İbrahim ; Ener, Semih ; Maccari, Fernando ; Fayyazi, Bahar ; Gutfleisch, Oliver ; Neugebauer, Jörg ; Hickel, Tilmann (2023)
Combined ab initio and experimental screening of phase stabilities in the Ce-Fe-Ti-X system (X=3d and 4d metals).
In: Physical Review Materials, 7 (1)
doi: 10.1103/PhysRevMaterials.7.014410
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
One of the main challenges for the synthesis and application of the promising hard-magnetic compound CeFe11Ti is the formation of Laves phases that are detrimental for their thermodynamic stability and magnetic properties. In this paper, we present an ab initio based approach to modify the stability of these phases in the Ce-Fe-Ti system by additions of 3d and 4d elements. We combine highly accurate free-energy calculations with an efficient screening technique to determine the critical annealing temperature for the formation of Ce(Fe,X)11Ti. The central findings are the dominant role of the formation enthalpy at T=0 K on chemical trends and the major relevance of partial chemical decompositions. Based on these insights, promising transition metals to promote the stability of the hard-magnetic phase, such as Zn and Tc, were predicted. The comparison with suction casting and reactive crucible melting experiments for Ce-Fe-Ti-X (X = Cu, Ga, Co, and Cr) highlights the relevance of additional phases and quaternary elements.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2023 |
| Autor(en): | Sözen, Halil İbrahim ; Ener, Semih ; Maccari, Fernando ; Fayyazi, Bahar ; Gutfleisch, Oliver ; Neugebauer, Jörg ; Hickel, Tilmann |
| Art des Eintrags: | Bibliographie |
| Titel: | Combined ab initio and experimental screening of phase stabilities in the Ce-Fe-Ti-X system (X=3d and 4d metals) |
| Sprache: | Englisch |
| Publikationsjahr: | 24 Januar 2023 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review Materials |
| Jahrgang/Volume einer Zeitschrift: | 7 |
| (Heft-)Nummer: | 1 |
| DOI: | 10.1103/PhysRevMaterials.7.014410 |
| Kurzbeschreibung (Abstract): | One of the main challenges for the synthesis and application of the promising hard-magnetic compound CeFe11Ti is the formation of Laves phases that are detrimental for their thermodynamic stability and magnetic properties. In this paper, we present an ab initio based approach to modify the stability of these phases in the Ce-Fe-Ti system by additions of 3d and 4d elements. We combine highly accurate free-energy calculations with an efficient screening technique to determine the critical annealing temperature for the formation of Ce(Fe,X)11Ti. The central findings are the dominant role of the formation enthalpy at T=0 K on chemical trends and the major relevance of partial chemical decompositions. Based on these insights, promising transition metals to promote the stability of the hard-magnetic phase, such as Zn and Tc, were predicted. The comparison with suction casting and reactive crucible melting experiments for Ce-Fe-Ti-X (X = Cu, Ga, Co, and Cr) highlights the relevance of additional phases and quaternary elements. |
| Zusätzliche Informationen: | Artikel-ID: 014410 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Funktionale Materialien |
| Hinterlegungsdatum: | 15 Mär 2023 06:18 |
| Letzte Änderung: | 15 Mär 2023 09:41 |
| PPN: | 505949903 |
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