High-throughput design of magnetocaloric materials for energy applications: MM´X alloys

0571967 - FZÚ 2024 RIV US eng J - Článek v odborném periodiku
Fortunato, N.M. - Taubel, A. - Marmodoro, Alberto - Pfeuffer, L. - Ophale, I. - Ebert, H. - Gutfleisch, O. - Zhang, H.
High-throughput design of magnetocaloric materials for energy applications: MM´X alloys.
Advanced Science. Roč. 10, č. 17 (2023), č. článku 2206772. E-ISSN 2198-3844
Institucionální podpora: RVO:68378271
Klíčová slova: magnetocaloric * magnetic refrigeration * formation energy * ab-initio * DFT material science * high-throughput
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 15.1, rok: 2022
Způsob publikování: Open access

Magnetic refrigeration offers an energy efficient & environmental friendly alternative to conventional cooling.However,its adoption depends on materials with tailored magnetic & structural properties.Here a high-throughput computational workflow for the design of magnetocaloric materials is introduced.DFT calculations are used to screen potential c&idates in the family of MM’X (M/M’=metal,X=main group element) compounds.Out of 274 stable compositions,46 magnetic compounds are found to stabilize in both a austenite & martensite phase.Following the concept of Curie temperature window, nine compounds are identified as potential candidates with structural transitions, by evaluating & comparing the structural phase transition & magnetic ordering temperatures.Additionally, the use of doping to tailor magnetostructural coupling for both known & newly predicted MM’X compounds is predicted & isostructural substitution as general approach to engineer magnetocaloric materials is suggested.
Trvalý link: https://hdl.handle.net/11104/0343444