2017/06/07 by Andrea León, León, Andrea, E. A. Velásquez +6
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Hydrogen Storage and Materials #Materials Science (cond-mat.mtrl-sci) #Quantum, superfluid, helium dynamics #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1706.02285
6 pages
openalex publication_date 2017/06/07 · arxiv created 2017/09/08 · arxiv updated 2017/09/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 (α), fcc (γ), hcp (ε), dhcp (ε'), tetragonal structure for FeHx and ε-γ 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.