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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00571967" target="_blank" >RIV/68378271:_____/23:00571967 - isvavai.cz</a>

Výsledek na webu

<a href="https://hdl.handle.net/11104/0343444" target="_blank" >https://hdl.handle.net/11104/0343444</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/advs.202206772" target="_blank" >10.1002/advs.202206772</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Advanced Science

ISSN

2198-3844

e-ISSN

2198-3844

Svazek periodika

10

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

2206772

Kód UT WoS článku

000972594800001

EID výsledku v databázi Scopus

2-s2.0-85153189269