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High-throughput screening of all-d-metal Heusler alloys for magnetocaloric applications

Fortunato, Nuno M. ; Li, Xiaoqing ; Schönecker, Stephan ; Xie, Ruiwen ; Taubel, Andreas ; Scheibel, Franziska ; Opahle, Ingo ; Gutfleisch, Oliver ; Zhang, Hongbin (2024)
High-throughput screening of all-d-metal Heusler alloys for magnetocaloric applications.
In: Chemistry of Materials, 36 (14)
doi: 10.1021/acs.chemmater.4c00345
Artikel, Bibliographie

Kurzbeschreibung (Abstract)

Due to their versatile composition and customizable properties, A2BC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent magnets, and spintronic devices. The discovery of all-d-metal Heusler alloys with improved mechanical properties compared to those containing main group elements presents an opportunity to engineer Heusler alloys for energy-related applications. Using high-throughput density-functional theory calculations, we screened magnetic all-d-metal Heusler compounds and identified 686 (meta)stable compounds. Our detailed analysis revealed that the inverse Heusler structure is preferred when the electronegativity difference between the A and B/C atoms is small, contrary to conventional Heusler alloys. Additionally, our calculations of Pugh ratios and Cauchy pressures demonstrated that ductile and metallic bonding are widespread in all-d-metal Heuslers, supporting their enhanced mechanical behavior. We identified 49 compounds with a double-well energy surface based on Bain path calculations and magnetic ground states, indicating their potential as candidates for magnetocaloric and shape memory applications. Furthermore, by calculating the free energies, we propose that 11 compounds exhibit structural phase transitions and suggest isostructural substitutions to enhance the magnetocaloric effect.

Typ des Eintrags: Artikel
Erschienen: 2024
Autor(en): Fortunato, Nuno M. ; Li, Xiaoqing ; Schönecker, Stephan ; Xie, Ruiwen ; Taubel, Andreas ; Scheibel, Franziska ; Opahle, Ingo ; Gutfleisch, Oliver ; Zhang, Hongbin
Art des Eintrags: Bibliographie
Titel: High-throughput screening of all-d-metal Heusler alloys for magnetocaloric applications
Sprache: Englisch
Publikationsjahr: 1 Juli 2024
Verlag: ACS Publications
Titel der Zeitschrift, Zeitung oder Schriftenreihe: Chemistry of Materials
Jahrgang/Volume einer Zeitschrift: 36
(Heft-)Nummer: 14
DOI: 10.1021/acs.chemmater.4c00345
Kurzbeschreibung (Abstract):

Due to their versatile composition and customizable properties, A2BC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent magnets, and spintronic devices. The discovery of all-d-metal Heusler alloys with improved mechanical properties compared to those containing main group elements presents an opportunity to engineer Heusler alloys for energy-related applications. Using high-throughput density-functional theory calculations, we screened magnetic all-d-metal Heusler compounds and identified 686 (meta)stable compounds. Our detailed analysis revealed that the inverse Heusler structure is preferred when the electronegativity difference between the A and B/C atoms is small, contrary to conventional Heusler alloys. Additionally, our calculations of Pugh ratios and Cauchy pressures demonstrated that ductile and metallic bonding are widespread in all-d-metal Heuslers, supporting their enhanced mechanical behavior. We identified 49 compounds with a double-well energy surface based on Bain path calculations and magnetic ground states, indicating their potential as candidates for magnetocaloric and shape memory applications. Furthermore, by calculating the free energies, we propose that 11 compounds exhibit structural phase transitions and suggest isostructural substitutions to enhance the magnetocaloric effect.

Freie Schlagworte: alloys, chemical structure, elements, phase transitions, transition metals
Fachbereich(e)/-gebiet(e): 11 Fachbereich Material- und Geowissenschaften
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Funktionale Materialien
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Theorie magnetischer Materialien
DFG-Sonderforschungsbereiche (inkl. Transregio)
DFG-Sonderforschungsbereiche (inkl. Transregio) > Transregios
DFG-Sonderforschungsbereiche (inkl. Transregio) > Transregios > CRC/TRR 270 HoMMage
Hinterlegungsdatum: 30 Jul 2024 05:23
Letzte Änderung: 30 Jul 2024 08:24
PPN: 520211138
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