High-throughput design of magnetocaloric materials for energy applications: MM´X alloys
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
High-throughput design of magnetocaloric materials for energy applications: MM´X alloys
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Advanced Science
ISSN
2198-3844
e-ISSN
2198-3844
Volume of the periodical
10
Issue of the periodical within the volume
17
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
2206772
UT code for WoS article
000972594800001
EID of the result in the Scopus database
2-s2.0-85153189269