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Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/105

Title: Phonon modes and vibrational entropy of disordered alloys with short-range order: A first-principles calculation
Authors: Alam, Aftab
Chouhan, Rajiv K
Mookerjee, Abhijit
Issue Date: 2011
Publisher: Phys Rev B
Citation: A. Alam, R. K. Chouhan and A. Mookerjee, Phonon modes and vibrational entropy of disordered alloys with short ranged order: a first principles calculation, Phys Rev B, 2011, 83, 054201
Abstract: There has been increasing evidence about the effects of short-range order (or local chemical environment effects) on the lattice dynamics of alloys, which eventually affect the vibrational entropy difference among various phases of a compound, and hence their relative stability. In this article, we present an ab initio calculation of the lattice dynamics and the vibrational entropy of disordered systems with short-range order. The features in the phonon density of states were found to change systematically with chemical short-range order in the alloy. Plausible explanations for our smaller value of vibrational entropy of mixing compared to experiment are given in some detail. A general trend of the magnitude of vibrational entropy of mixing is explained by making a connection to the phonon lifetime broadening, an intrinsic property of any multiple scattering phenomenon. We illustrate the method by applying it to a body-centered cubic Fe1−xCrx alloy
URI: http://hdl.handle.net/123456789/105
Appears in Collections:2011

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