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DFT studies of interaction between intermetallic compounds and hydrogen (CROSBI ID 619829)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Miletić, I., Goran DFT studies of interaction between intermetallic compounds and hydrogen // Program & Abstracts, 2014 EMN East Meeting, Beijing, China, 2014 EMNEM, B1-9.. 2014

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

Povezanost rada

Kemija