Artículo
Using a computationally driven screening to enhance magnetocaloric effect of metal monoborides
Autor/es | Romero-Muñiz, Carlos
Law, Jia Yan Moreno Ramírez, Luis Miguel Díaz García, Álvaro Franco García, Victorino |
Departamento | Universidad de Sevilla. Departamento de Análisis Matemático |
Fecha de publicación | 2023-05-02 |
Fecha de depósito | 2024-05-08 |
Publicado en |
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Resumen | 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 ... 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. |
Agencias financiadoras | Agencia Estatal de Investigación. España Junta de Andalucía Air Force Office of Scientific Research. U. S. HyLICAL. U. S. Ministerio de Ciencia e Innovación (MICIN). España |
Identificador del proyecto | PID2019-105720RB-I00
P18-RT-746 FA8655-21-1-7044 HyLICAL 101101461 RYC2021-031176-I EMERGIA 2021 EMC21_00418 |
Cita | 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. |
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