, Volume 115, Issue 1, pp 112-124
Date: 15 Aug 2012

Model of delocalized atoms in the physics of the vitreous state

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Abstract

A development of the model of delocalized atoms of liquids and glasses is proposed. It is shown that the basic equation of the model for the probability of delocalization (excitation) of an atom can be obtained not only from the Clausius relation but also by other methods of statistical physics. Techniques for calculating the parameters of the model are developed. The critical displacement of an atom from the equilibrium position, which corresponds to the maximum interatomic attraction force, can be considered as a delocalization (local excitation) of this atom in an elastic continuum. The energy of the critical displacement of an atom calculated as the work of the limit elastic deformation of the interatomic bond in an elastic continuum is in agreement with the results of calculation by the model of delocalized atoms. This energy can also be calculated from the data on surface tension and atomic volume. In silicate glasses, the process of delocalization of an atom represents the critical displacement of a bridging oxygen atom in the structural fragment of a silicon-oxygen (Si-O-Si) network before the switching of the valence bond, whereas, in amorphous organic polymers, the delocalization of an atom corresponds to the limit displacement of a fragment of the main chain of a macromolecule (a group of atoms in the connecting link).

Original Russian Text © D.S. Sanditov, 2012, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2012, Vol. 142, No. 1, pp. 123–137.