Sökning: onr:"swepub:oai:DiVA.org:kth-19020" >
Stability in bcc Tr...
Stability in bcc Transition Metals : Madelung and Band-Energy Effects due to Alloying
-
Landa, A. (författare)
-
Soderlind, P. (författare)
-
- Ruban, Andrei V. (författare)
- KTH,Tillämpad materialfysik
-
visa fler...
-
- Peil, Oleg (författare)
- KTH,Tillämpad materialfysik
-
- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Institutionen för fysik och materialvetenskap
-
Peil, E (författare)
-
visa färre...
-
(creator_code:org_t)
- 2009
- 2009
- Engelska.
-
Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 103:23
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
https://urn.kb.se/re...
-
visa färre...
Abstract
Ämnesord
Stäng
- The phase stability of group VB (V, Nb, and Ta) transition metals is explored by first-principles electronic-structure calculations. Alloying with a small amount of a neighboring metal can either stabilize or destabilize the body-centered-cubic phase relative to low-symmetry rhombohedral phases. We show that band-structure effects determine phase stability when a particular group VB metal is alloyed with its nearest neighbors within the same d-transition series. In this case, the neighbor with less (to the left) and more (to the right) d electrons destabilize and stabilize bcc, respectively. When alloying with neighbors of higher d-transition series, electrostatic Madelung energy dominates and stabilizes the body-centered-cubic phase. This surprising prediction invalidates current understanding of simple d-electron bonding that dictates high-symmetry cubic and hexagonal phases.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- high-pressures
- vanadium
- nb
- Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas