Examinando Artículos (Instituto de Ciencia de Materiales de Sevilla (ICMS) – CIC Cartuja) por Agencia financiadora "Air Force Office of Scientific Research. U. S."
(IOP Publishing, 2023-05-02) Romero-Muñiz, Carlos; Law, Jia Yan; Moreno Ramírez, Luis Miguel; Díaz García, Álvaro; Franco García, Victorino; Universidad de Sevilla. Departamento de Análisis Matemático; 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
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.
