Alloying effects on the energy and electronic structures of vanadium hydrides

• Autorzy: Zhou D. W. , Zhang J. , Peng P. , Liu J. S.
• Języki publikacji: EN

Abstrakty

EN

A first-principles plane-wave pseudopotential method based on the density functional theory is used to investigate the energy, electronic structure and stability of VH and VH2 alloyed by a 3d transition metal. It is found that the stability of VH and VH2 decreases after alloying, which originates from a small number of bonding electrons at the Fermi level. In the case of VH2, the ionic interaction is dominant between alloying atoms and H atoms, while the ionic bond interaction between the later 3d alloying atoms and H atoms is important in VH.

Słowa kluczowe

EN

plane-wave pseudopotential theory; vanadium hydride; electronic structure

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2007
• Tom: Vol. 25, No. 4
• Strony: 947--956
• Opis fizyczny: Bibliogr. 19 poz.

Twórcy

autor

Zhou D. W.

autor

Zhang J.

autor

Peng P.

autor

Liu J. S.

• State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082, China

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