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Charge Redistribution and Phonon Entropy of Vanadium Alloys

Delaire, O. and Fultz, B. (2006) Charge Redistribution and Phonon Entropy of Vanadium Alloys. Physical Review Letters, 97 (24). Art. No. 245701. ISSN 0031-9007. doi:10.1103/PhysRevLett.97.245701.

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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.

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Fultz, B.0000-0002-6364-8782
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.
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Department of Energy (DOE)DE-FG02-03ER46055
Department of Energy (DOE)W-31-109-ENG-38
Issue or Number:24
Record Number:CaltechAUTHORS:DELprl06
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6685
Deposited By: Archive Administrator
Deposited On:18 Dec 2006
Last Modified:08 Nov 2021 20:36

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