DFT studies of interaction between intermetallic compounds and hydrogen (CROSBI ID 619829)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Miletić, I., Goran
engleski
DFT studies of interaction between intermetallic compounds and hydrogen
Recent (including published [1, 2]) results obtained from density functional theory based calculations on hydrides of Haucke intermetallic compounds described by general formula AB5-xXxHy (A=Ca, Y, Sm ; B=Ni, Co ; X=Al, Ga) are presented and discussed. Investigated aspects of hydride formation include interstitial site preference of hydrogen atoms, influence of the substituting element X on the stability of hydrides, energetics of transitions between different hydride phases and influence of insertion of hydrogen on magnetic properties. Interstitial site preference is compared with expectations based on geometrical model. Presented results are compared with previously obtained experimental and theoretical results.
DFT calculations; intermetallic compounds; metal hydrides; energetics of hydride formation
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Podaci o prilogu
2014.
objavljeno
Podaci o matičnoj publikaciji
Program & Abstracts, 2014 EMN East Meeting, Beijing, China, 2014 EMNEM, B1-9.
Podaci o skupu
2014 Energy Materials Nanotechnology East Meeting
pozvano predavanje
12.05.2014-15.05.2014
Peking, Kina