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Volume 10 (1) 2004, 21-38


Chomenko Katarzyna 1, Bergmański Grzegorz 1, Białoskórski Michał 1,2, Rychcik-Leyk Monika 1, Feliziani Sandro 3, Frigio Sandro 3, Witkowska Agnieszka 1,2, Rybicki Jarosław 1,2

1 Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics
Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdansk, Poland
2TASK Computer Centre, Narutowicza 11/12, 80-952 Gdansk, Poland
3Istituto di Matematica e Informatica, Universitâ di Camerino
Camerino (MC), Italy


Rec. 6 May 2004

DOI:   10.12921/cmst.2004.10.01.21-38



In the paper we propose and test a “gel-drying” method of obtaining porous oxide glasses in
Molecular Dynamics (MD) simulations. The simulation is started with low (screened) values of ionic charges. Then, the charges are gradually increased (to mimic the gradual elimination of a polar solvent) up to full ionic charges (a completely dry gel). This computational trick is applied to produce a porous PbSiO3 system. The structure of the resulting low-density samples is analysed in detail. Then, the porous structures are submitted to spontaneous densification, and the structure of the obtained dense bulk glasses is analysed. Finally, the structures of bulk glass obtained via spontaneous densification (density ρ = 8250 kg/m3) and bulk glass of the same density obtained via isotropic compression are compared.


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