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Atomic configurations in close-packed lennard-jones systems

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Conclusions

DS provide a convenient means of researching local atomic configurations in disordered systems. On the one hand, a DS is a strictly defined geometrical structure, while on the other hand the shapes of the simplexes directly reflect the atomic disposition.

New characteristics T and O have been proposed for DS shape and allow one to distinguish the corresponding configurations reliably. It is evident that a close-packed system of spherical atoms contains considerable proportions of slightly distorted tetrahedral and octahedral configurations. In a disordered close packing of soft spheres, such configurations form distinct classes similar to those occurring in an FCC crystal.

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Authors
  1. N. N. Medvedev
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  2. V. P. Voloshin
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  3. Yu. I. Naberukhin
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Additional information

Institute of Chemical Kinetics and Combustion, Siberian Branch, Academy of Sciences of the USSR. Translated from Zhurnal Strukturnoi Khimii, Vol. 28, No. 2, pp. 62–69, March–April, 1987.

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Medvedev, N.N., Voloshin, V.P. & Naberukhin, Y.I. Atomic configurations in close-packed lennard-jones systems. J Struct Chem 28, 216–222 (1987). https://doi.org/10.1007/BF00751665

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  • DOI: https://doi.org/10.1007/BF00751665

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