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Phonon density of states of iron from molecular dynamics simulations

H. CHAMATI1,* , N. I. PAPANICOLAOU2

Affiliation

  1. Institute of Solid State Physics, Bulgarian Academy of Sciences, 72 Tzarigradsko Chaussee Blvd., 1784 Sofia, Bulgaria
  2. Department of Physics, Solid State Division, University of Ioannina, P.O. Box 1186, GR-45110 Ioannina, Greece

Abstract

The phonon density of states (DOS) of bulk and surface iron was calculated using molecular dynamics simulations based on a recently constructed embedded atom potential. This potential showed a good agreement with experimental and first-principles data for both the fitted and predicted properties of BCC and FCC structures. For bulk Fe we have computed the DOS for both the BCC and FCC structure. Our results are compared to experimental data available in the literature and satisfactory agreements are obtained. Furthermore, we have evaluated the surface and adatom phonon DOS. The impact of the surface on the phonon DOS of nanocrystalline iron is briefly discussed..

Keywords

Iron, Phonon density of states, Computer simulations.

Submitted at: Nov. 1, 2006
Accepted at: Jan. 15, 2007

Citation

H. CHAMATI, N. I. PAPANICOLAOU, Phonon density of states of iron from molecular dynamics simulations, Journal of Optoelectronics and Advanced Materials Vol. 9, Iss. 1, pp. 159-161 (2007)