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1 Computational Methods in Science and Technology

1 2004

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The structure of porous and spontaneously densified amorphous PbSiO3 : a molecular dynamics study

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

Computational Methods in Science and Technology

2004

Vol. 10, nr 1

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 p - 8250 kg/m3) and bulk glass of the same density obtained via isotropic compression are compared.