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Influence of boron ...
Influence of boron vacancies on phase stability, bonding and structure of MB2 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) with AlB2 type structure
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- Dahlqvist, Martin (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Jansson, Ulf (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala University, Sweden
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- Rosén, Johanna (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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(creator_code:org_t)
- 2015-10-07
- 2015
- Engelska.
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 27:43
- Relaterad länk:
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Abstract
Ämnesord
Stäng
- Transition metal diborides in hexagonal AlB2 type structure typically form stable MB2 phases for group IV elements (M = Ti, Zr, Hf). For group V (M = V, Nb, Ta) and group VI (M = Cr, Mo, W) the stability is reduced and an alternative hexagonal rhombohedral MB2 structure becomes more stable. In this work we investigate the effect of vacancies on the B-site in hexagonal MB2 and its influence on the phase stability and the structure for TiB2, ZrB2, HfB2, VB2, NbB2, TaB2, CrB2, MoB2, and WB2 using first-principles calculations. Selected phases are also analyzed with respect to electronic and bonding properties. We identify trends showing that MB2 with M from group V and IV are stabilized when introducing B-vacancies, consistent with a decrease in the number of states at the Fermi level and by strengthening of the B-M interaction. The stabilization upon vacancy formation also increases when going from M in period 4 to period 6. For TiB2, ZrB2, and HfB2, introduction of B-vacancies have a destabilizing effect due to occupation of B-B antibonding orbitals close to the Fermi level and an increase in states at the Fermi level.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- boride
- transition metal
- chemical bonding
- electronic structure
- TiB2
- NbB2
- MoB2
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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