Charge Redistribution and Phonon Entropy of Vanadium Alloys
- Creators
- Delaire, O.
-
Fultz, B.
Abstract
The effects of alloying on the lattice dynamics of vanadium were investigated using inelastic neutron scattering. Phonon densities of states were obtained for bcc solid solutions of V with 3d, 4d, and 5d transition metal solutes, from which vibrational entropies of alloying were obtained. A good correlation is found between the vibrational entropy of alloying and the electronegativity of transition metal solutes across the 3d row and down columns of the periodic table. First-principles calculations on supercells matching the experimental compositions predicted a systematic charge redistribution in the nearest-neighbor shell around the solute atoms, also following the Pauling and Watson electronegativity scales. The systematic stiffening of the phonons is interpreted in terms of the modified screening properties of the electron density around the solutes.
Additional Information
© 2006 The American Physical Society (Received 11 January 2006; revised 20 September 2006; published 11 December 2006) We thank Haibin Su for interesting discussions. This work was supported by the Department of Energy through Basic Energy Sciences Grant No. DE-FG02-03ER46055 and BES-MS, W-31-109-ENG-38.Attached Files
Published - DELprl06.pdf
Supplemental Material - DELprl06readme.txt
Supplemental Material - DELprl06suppl.pdf
Files
Additional details
- Eprint ID
- 6685
- Resolver ID
- CaltechAUTHORS:DELprl06
- DE-FG02-03ER46055
- Department of Energy (DOE)
- W-31-109-ENG-38
- Department of Energy (DOE)
- Created
-
2006-12-18Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field