STABILITY IN BCC TRANSITION METALS [electronic resource] : MADELUNG AND BAND-ENERGY EFFECTS DUE TO ALLOYING
- Washington, D.C. : United States. Dept. of Energy, 2009.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Physical Description:
- PDF-file: 14 pages; size: 0.3 Mbytes
- Additional Creators:
- Lawrence Berkeley National Laboratory
United States. Department of Energy
United States. Department of Energy. Office of Scientific and Technical Information
- The phase stability of the bcc 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 bcc phase. This counterintuitive behavior is explained by competing mechanisms that dominate depending on particular dopand. We show that band-structure effects dictate 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 different d-transition series, electrostatic Madelung energy dominates over the band energy and always stabilizes the bcc phase.
- Published through SciTech Connect.
Physical Review Letters, vol. 103, no. 23, December 4, 2009, pp. 235501 103 23 ISSN 0031-9007; PRLTAO FT
Soderlind, P; Landa, A; Ruban, A; Vitos, L; Peil, O.
- Funding Information:
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