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Ab initio calculations of the vibrational spectra of 1/1 approximant of i-AlCuFe quasicrystal

  • Lattice Dynamics and Phase Transitions
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Abstract

The partial and total densities of vibrational states of the 1/1 crystal approximant of the icosahedral i-AlCuFe quasicrystal are calculated using the method of pseudopotentials in the generalized gradient approximation (to describe the electronic states) and the frozen-phonon method (to determine the dynamic matrix). The results obtained agree well with experimental inelastic neutron scattering data, which indicates that the method of calculations is appropriate and could be used to calculate other crystal approximants.

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Authors and Affiliations

  1. Ural State Technical University (UPI), ul. Mira 19, Yekaterinburg, 620002, Russia

    A. N. Rudenko & V. G. Mazurenko

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  1. A. N. Rudenko
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  2. V. G. Mazurenko
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Correspondence to A. N. Rudenko.

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Original Russian Text © A.N. Rudenko, V.G. Mazurenko, 2008, published in Fizika Tverdogo Tela, 2008, Vol. 50, No. 7, pp. 1274–1280.

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Rudenko, A.N., Mazurenko, V.G. Ab initio calculations of the vibrational spectra of 1/1 approximant of i-AlCuFe quasicrystal. Phys. Solid State 50, 1326–1332 (2008). https://doi.org/10.1134/S1063783408070214

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