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Characteristics of atomic vibrational motion in a one-component defective crystal

  • Structure of Matter and Quantum Chemistry
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Abstract

Vibrations of atoms in a defective argon crystal are considered. Frequencies are calculated in the harmonic approximation and Mie and Einstein approximations. The vibrations are calculated for a set of local clusters differing in the position of a vacancy at different distances from a selected atom. Probabilities for these clusters are calculated within a quasichemical approximation of the lattice gas model. It is shown that when combined contributions from lateral interactions and vibrational motions are allowed for in the free crystal energy, there is an increase in the lattice constant upon a rise in temperature in all approximations. It is found that the frequencies calculated using the Mie model become closer to the frequency distribution in the harmonic approximation as the degree of crystal defectiveness increases.

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Authors and Affiliations

  1. Karpov Institute of Physical Chemistry, Moscow, 103064, Russia

    Yu. K. Tovbin & S. V. Titov

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  1. Yu. K. Tovbin
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  2. S. V. Titov
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Correspondence to Yu. K. Tovbin.

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Original Russian Text © Yu.K. Tovbin, S.V. Titov, 2013, published in Zhurnal Fizicheskoi Khimii, 2013, Vol. 87, No. 10, pp. 1709–1714.

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Tovbin, Y.K., Titov, S.V. Characteristics of atomic vibrational motion in a one-component defective crystal. Russ. J. Phys. Chem. 87, 1696–1701 (2013). https://doi.org/10.1134/S0036024413090240

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  • DOI: https://doi.org/10.1134/S0036024413090240

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