Naslov
Theoretical study of the SmCo5Hx compounds: cohesive and magnetic properties

Autori
Miletić, I., Goran

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of abstracts of the CIMTEC 2014 conference, 6th Forum on New Materials: Symposium FB - Hydrogen Production and Storage / Amelia Montone (ur.). - Montecatini Terme : CIMTEC , 2014. FB-2.5:L04. / - , 2014

Skup
CIMTEC (International Conferences on Modern Materials and Technologies) - 6th Forum on New Materials: Hydrogen Production and Storage

Mjesto i datum
Montecatini-Terme, Italija, 15.06.2014. - 19.06.2014

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA