STABILITY IN BCC TRANSITION METALS: MADELUNG AND BAND-ENERGY EFFECTS DUE TO ALLOYING
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.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 970664
- Report Number(s):
- LLNL-JRNL-416359; PRLTAO; TRN: US1000881
- Journal Information:
- Physical Review Letters, Vol. 103, Issue 23; ISSN 0031-9007
- Country of Publication:
- United States
- Language:
- English
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