English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Due to their versatile composition and customizable properties, A$_2$BCHeusler alloys have found applications in magnetic refrigeration, magneticshape memory effects, permanent magnets, and spintronic devices. The discoveryof all-$d$-metal Heusler alloys with improved mechanical properties compared tothose containing main group elements, presents an opportunity to engineerHeuslers alloys for energy-related applications. Using high-throughput densityfunctional theory calculations, we screened magnetic all-$d$-metal Heuslercompounds and identified 686 (meta)stable compounds. Our detailed analysisrevealed that the inverse Heusler structure is preferred when theelectronegativity difference between the A and B/C atoms is small, contrary toconventional Heusler alloys. Additionally, our calculations of Pugh ratios andCauchy pressures demonstrated that ductile and metallic bonding are widespreadin all-$d$-metal Heuslers, supporting their enhanced mechanical behaviour. Weidentified 49 compounds with a double-well energy surface based on Bain pathcalculations and magnetic ground states, indicating their potential ascandidates for magnetocaloric and shape memory applications. Furthermore, bycalculating the free energies, we propose that 11 compounds exhibit structuralphase transitions, and propose isostructural substitution to enhance themagnetocaloric effect.

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