engleski

Theoretical study of the SmCo5Hx compounds: cohesive and magnetic properties

DFT calculations were performed for SmCo5Hx compounds to investigate their stability, structural and magnetic properties. Different interstitial sites were considered for hydrogen atoms to investigate their site preference. α-solid solution and β-phase were modeled and energetics of their formation through, respectively, reactions SmCo5→α and α→β was investigated. Magnetic moments and their dependence on hydrogen content and positions of hydrogen atoms were investigated. Obtained results were compared with the previously obtained experimental and theoretical data.

DFT calculations; rare-earth transition metal intermetallics; metal hydrides; cohesive properties; magnetic properties

nije evidentirano