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1 TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

1 2004

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The structure of rarefied and densified PbSiO3 glass: a molecular dynamics study

Bergmański G., Białoskórski M., Rychcik-Leyk M., Witkowska A., Rybicki J., Mancini G., Frigio S., Feliziani S.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2004

Vol. 8, No 3

393-412

The paper is a molecular dynamics (MD) study of the structure of rarefied and densified lead-silicate glass of the PbSiO3 composition. Simulations have been performed in the constant volume regime for systems with densities of 3000, 4000, 5000, 5970 (normal density), 7000 and 8000kg/m3, using a two-body potential (Born-Mayer repulsive forces and Coulomb forces due to full ionic charges). All the systems were initially prepared as well equilibrated hot melts, and then slowly cooled down to 300K. The information on short-range correlations was obtained in a conventional way (from radial and angular distribution functions), while the middle-range order was studied via cation-anion ring analysis, using our new programme for basal ring determination. The structure of rarefied and densified glasses is compared with the structure of the same glasses under normal conditions. Moreover, the present results on PbSiO3 glass are compared with the corresponding data previously obtained for rarefied and densified PbGeO3 glass (Rybicki et al. 2001 Comput. Met. Sci. Technol. 7 91-112).