dc.creator | Romero-Muñiz, Carlos | es |
dc.creator | Law, Jia Yan | es |
dc.creator | Moreno Ramírez, Luis Miguel | es |
dc.creator | Díaz García, Álvaro | es |
dc.creator | Franco García, Victorino | es |
dc.date.accessioned | 2024-05-08T09:08:26Z | |
dc.date.available | 2024-05-08T09:08:26Z | |
dc.date.issued | 2023-05-02 | |
dc.identifier.citation | Romero-Muñiz, C., Law, J.Y., Moreno Ramírez, L.M., Díaz García, Á. y Franco García, V. (2023). Using a computationally driven screening to enhance magnetocaloric effect of metal monoborides. JPhys Energy, 5 (2), 024021. https://doi.org/10.1088/2515-7655/acce6e. | |
dc.identifier.issn | 2515-7655 | es |
dc.identifier.uri | https://hdl.handle.net/11441/157865 | |
dc.description.abstract | In most cases, substitution studies that aim to optimize magnetic properties are performed at the
magnetic atomic site. However, in the case of MnB, magnetic substitutions at the Mn site
significantly decrease the once promising magnetocaloric and magnetic properties. This study
employs computationally directed search to optimize the magnetocaloric properties of MnB where
partial substitutions of boron atoms (Mn50B50−xSix and Mn50B50−xGex where x = 3.125, 6.25, and
12.5) reveal new compounds with a greater magnetocaloric effect than pure MnB at the same Curie
temperature. These new compounds were obtained by arc melting the pure elements and further
characterized. The computationally driven screening process is based on density functional theory
calculations that do not require large databases of known compounds. This work demonstrates
that using simple computational screening procedures to search for new magnetocaloric materials
with improved properties can be done quickly, cost-effectively, and while maintaining reliability. | es |
dc.description.sponsorship | Agencia Estatal de Investigación española AEI/10.13039/501100011033 - PID2019-105720RB-I00 | es |
dc.description.sponsorship | Consejería de Economía, Conocimiento, Empresas y Universidad de la Junta de Andalucía - P18-RT-746 | es |
dc.description.sponsorship | Oficina de Investigación Científica de la Fuerza Aérea de los Estados Unidos - FA8655-21-1-7044 | es |
dc.description.sponsorship | HyLICAL- 101101461 | es |
dc.description.sponsorship | Programa Ramón y Cajal del Ministerio de Ciencia e Innovación de España - RYC2021-031176-I | es |
dc.description.sponsorship | EMERGIA 2021 de la Junta de Andalucía EMC21_00418 | es |
dc.format | application/pdf | es |
dc.format.extent | 11 p. | es |
dc.language.iso | eng | es |
dc.publisher | IOP Publishing | es |
dc.relation.ispartof | JPhys Energy, 5 (2), 024021. | |
dc.rights | Atribución 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | * |
dc.subject | magnetocaloric effect | es |
dc.subject | density functional theory | es |
dc.subject | computational screening of materials | es |
dc.title | Using a computationally driven screening to enhance magnetocaloric effect of metal monoborides | es |
dc.type | info:eu-repo/semantics/article | es |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Análisis Matemático | es |
dc.relation.projectID | PID2019-105720RB-I00 | es |
dc.relation.projectID | P18-RT-746 | es |
dc.relation.projectID | FA8655-21-1-7044 | es |
dc.relation.projectID | HyLICAL 101101461 | es |
dc.relation.projectID | RYC2021-031176-I | es |
dc.relation.projectID | EMERGIA 2021 EMC21_00418 | es |
dc.relation.publisherversion | https://dx.doi.org/10.1088/2515-7655/acce6e | es |
dc.identifier.doi | 10.1088/2515-7655/acce6e | es |
dc.journaltitle | JPhys Energy | es |
dc.publication.volumen | 5 | es |
dc.publication.issue | 2 | es |
dc.publication.initialPage | 024021 | es |
dc.contributor.funder | Agencia Estatal de Investigación. España | es |
dc.contributor.funder | Junta de Andalucía | es |
dc.contributor.funder | Air Force Office of Scientific Research. U. S. | es |
dc.contributor.funder | HyLICAL. U. S. | es |
dc.contributor.funder | Ministerio de Ciencia e Innovación (MICIN). España | es |