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1 Materials Science Poland

1 2005

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Structure recognition in MD-simulated materials. A case study of BO3 triangles in borate glasses

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Bergmański G. , Białoskórski M. , Rychcik-Leyk M. , Rybicki J.

tom Vol. 23, No. 4

989--999

In computer simulations of the structure of matter, one usually obtains the Cartesian coordinates of all the particles involved. A non-trivial problem of structure recognition and characterization arises. In the present contribution, we study in detail the geometrical properties of a fuzzy-vertex CA3 structural unit (C - cation, A - anion). Two deformation degree estimators are introduced and examined. The Monte Carlo-generated stochastic characteristics of fuzzy CA3 triangles constitute conventional reference data that can be compared with the corresponding distributions calculated for a computer-simulated material. A quantitative estimation of the deformation degree of CA3 units in the simulated structure can thus be obtained. We apply the methods developed to quantitatively characterize the geometry of BO3 structural units in B2O3 glass.