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| DOI | 10.1016/J.COMMATSCI.2017.09.021 | ||||
| Año | 2018 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
We investigated the magnetic behavior of metal hydrides FeHx, CoHx and NiHx for several concentrations of hydrogen (x) by using Density Functional Theory calculations. Several structural phases of the metallic host: bcc (alpha), fcc (gamma), hcp (epsilon), dhcp (epsilon'), tetragonal structure for FeHx and epsilon-gamma phases for CoHx, were studied. We found that for CoHx and NiHx the magnetic moment (m) decreases regardless the concentration x. However, for FeHx systems, m increases or decreases depending on the variation in x. In order to find a general trend for these changes of m in magnetic metal hydrides, we compare our results with the Slater-Pauling curve for ferromagnetic metallic binary alloys. It is found that the m of metal hydrides made of Fe, Co and Ni fits the shape of the Slater-Pauling curve as a function of x. Our results indicate that there are two main effects that determine the m value due to hydrogenation: an increase of volume causes m to increase, and the addition of an extra electron to the metal always causes it to decrease. We discuss these behaviors in detail. keyword: FeHx, CoHx, NiHx, Ferromagnetic metal hydrides, Slater-Pauling curve, Metal hydrides alloys. (C) 2017 Elsevier B.V. All rights reserved.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Leon, Andrea | Mujer |
Universidad Técnica Federico Santa María - Chile
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile |
| 2 | VELASQUEZ-SIERRA, EVER ALBERTO | - |
Pontificia Universidad Católica de Chile - Chile
Univ San Buenaventura - Colombia Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile Universidad de san Buenaventura, Bogota - Colombia |
| 3 | Mejia-Lopez, Jose | Hombre |
Pontificia Universidad Católica de Chile - Chile
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile |
| 4 | VARGAS-CANTIN, PATRICIO | Hombre |
Universidad Técnica Federico Santa María - Chile
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile |
| Fuente |
|---|
| FONDECYT |
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| Financiamiento Basal para Centros Científicos y Tecnológicos de Excelencia |
| Fondo Nacional de Desarrollo CientÃfico y Tecnológico |
| DGIIP-USM |
| Universidad de San Buenaventura |
| DGIIP-USM-PIIC project |
| Agradecimiento |
|---|
| This work was supported by several projects: the FONDECYT grants 1130950, 3150525, and 1130672; the DGIIP-USM grants PI-M-17-3 and 11.15.73-2015; the DGIIP-USM-PIIC project, and the Universidad de San Buenaventura grants 9511501-01 and 9511501-02. The authors acknowledge funding from: Financiamiento basal para centros cientificos y tecnologicos de excelencia FB 0807. |
| This work was supported by several projects: the FONDECYT grants 1130950 , 3150525 , and 1130672 ; the DGIIP-USM grants PI-M-17-3 and 11.15.73-2015 ; the DGIIP-USM-PIIC project, and the Universidad de San Buenaventura grants 9511501-01 and 9511501-02 . The authors acknowledge funding from: Financiamiento basal para centros científicos y tecnológicos de excelencia FB 0807 . |