First-principles investigations of the stability and electronic structure of ZrV{sub 2}H{sub x} (x=0.5, 1, 2, 3, 4, 6 and 7)

Journal Article · Mon Jul 12 04:00:00 UTC 2004 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2004.04.003· OSTI ID:20634718

Huang, R Z; Wang, Y M; Wang, J Y; Zhou, Y C

A calculation of the electronic structure and formation energy for ZrV{sub 2}H{sub x} (x=0.5, 1, 2, 3, 4, 6 and 7) is performed using a plane-wave pseudo-potential method. It is found that in ZrV{sub 2}H{sub x} hydrogen forms stronger covalent bonds with vanadium than with zirconium if Zr atoms are in the neighborhood of V. A detailed analysis of how the densities of states change with the hydrogen count x in ZrV{sub 2}H{sub x} shows the changes in the bonding and anti-bonding interactions of H with V and Zr. However, the covalent anti-bonding interactions between H and V seem to be mainly responsible for the variation in the formation energy of ZrV{sub 2}H{sub x} with x. The value of projected density of states of V 3d at the Fermi level can be used as a rough comparative measure for these anti-bonding interactions and therefore allows us to predict the changes in stability of ZrV{sub 2}H{sub x} with x.

• OSTI ID: 20634718
• Journal Information: Acta Materialia, Journal Name: Acta Materialia Journal Issue: 12 Vol. 52; ISSN 1359-6454; ISSN ACMAFD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHEMICAL BONDS
COVALENCE
ELECTRONIC STRUCTURE
FERMI LEVEL
HYDRIDES
HYDROGEN
HYDROGEN STORAGE
INTERACTIONS
STABILITY
VANADIUM COMPOUNDS
ZIRCONIUM COMPOUNDS