Structure and properties of Cs containing borosilicate glasses studied by molecular dynamics simulations

P Stoch and A Stoch, JOURNAL OF NON-CRYSTALLINE SOLIDS, 411, 106-114 (2015).

DOI: 10.1016/j.jnoncrysol.2014.12.029

Borosilicate glass is a very suitable matrix for immobilisation of nuclear waste. The major fission product in this waste is Cs-137 In the paper molecular dynamics simulations were used to study the influence of the gradual substitution of Na+ by Cs+. The caesium influence on the glass network Si and Al environment was relatively small. The biggest changes were observed in the case of B first neighbourhood. The boron coordination number and B-O bond length were linearly decreasing. In the studied glasses both sodium and caesium were mainly charge compensators of AlO4 and BO4 tetrahedra. The glass modifier structure was investigated using Voronoi analysis. There was observed aggregation and clustering of modifiers which was amplified by caesium substitution. (C) 2014 Elsevier B.V. All rights reserved.

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