High-Throughput Design of Magnetocaloric Materials for Energy Applications: MM´X alloys.

ABSTRACT: Magnetic refrigeration offers an energy efficient and environmental friendly alternative to conventional vapor-cooling. However, its adoption depends on materials with tailored magnetic and structural properties. Here a high-throughput computational workflow for the design of magnetocaloric materials is introduced. Density functional theory calculations are used to screen potential candidates 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 an austenite and martensite phase. Following the concept of Curie temperature window, nine compounds are identified as potential candidates with structural transitions, by evaluating and comparing the structural phase transition and magnetic order

SUBMITTER: Fortunato NM 

PROVIDER: S-EPMC10265063 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature