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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 411Calculation of Phonon Dispersion for 3d Transition...

Calculation of Phonon Dispersion for 3d Transition Metals Cr and Fe by Modified Analytic Embedded Atom Method

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Abstract:

The modified analytical embedded atom method is applied to calculate the phonon dispersion of body-centered cubic 3d transition metals Cr and Fe along five symmetry directions [q 0 0], [1 q q], [q q q], [q q 0] and [1/2 1/2 q]. Our results of phonon dispersion curves are in good agreement with the available experimental data. For the two transition metals Cr and Fe, along the same direction, a similar phonon dispersion curve is obtained in spite of the phonon frequency decreases for Cr and Fe due to the atom mass increases. There are no experimental results for comparison along the directions [1 q q] and [1/2 1/2 q], further experimental measurement are needed.

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Periodical:

Advanced Materials Research (Volume 411)

Pages:

532-536

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.411.532

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Online since:

November 2011

Authors:

You Xie, Jian Min Zhang

Keywords:

Modified Analytic Embedded Atom Method, Phonon Dispersion, Transition Metal

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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