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The stability of the closest packings of Lennard-Jones particles with vacancy sublattices at negative pressures

  • Structure of Matter and Quantum Chemistry
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Abstract

The stability conditions were analyzed for two-and three-dimensional closely packed crystal structures including regular vacancy sublattices. The interaction of particles was described by the Lennard-Jones potential. The limiting negative pressure at which structures lost stability was calculated for the examples considered. The enthalpies of the structures in the region of their existence were compared. It was shown that the structures with vacancy or vacancy cluster sublattices could be stabler than ideal structures under certain conditions. A defect lattice became stabler than ideal if the concentration of defects did not exceed some threshold value. The results obtained contribute to the understanding of the special features of the behavior of crystals under dilatation conditions.

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Authors and Affiliations

  1. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, pr. Akademika Lavrent’eva 3, Novosibirsk, 630090, Russia

    V. A. Shestakov & V. I. Kosyakov

Authors
  1. V. A. Shestakov
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  2. V. I. Kosyakov
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Correspondence to V. A. Shestakov.

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Original Russian Text © V.A. Shestakov, V.I. Kosyakov, 2008, published in Zhurnal Fizicheskoi Khimii, 2008, Vol. 82, No. 8, pp. 1453–1457.

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Shestakov, V.A., Kosyakov, V.I. The stability of the closest packings of Lennard-Jones particles with vacancy sublattices at negative pressures. Russ. J. Phys. Chem. 82, 1290–1294 (2008). https://doi.org/10.1134/S0036024408080098

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  • DOI: https://doi.org/10.1134/S0036024408080098

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