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

• Autorzy: Chomenko K. , Bergmański G. , Białoskórski M. , Rychcik-Leyk M. , Feliziani S. , Frigio S. , Witkowska A. , Rybicki J.
• Języki publikacji: EN

Abstrakty

EN

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.

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2004
• Tom: Vol. 10, nr 1
• Strony: 21--38
• Opis fizyczny: Bibliogr. 20 poz., rys.

Twórcy

autor

Chomenko K.

• Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdansk, Poland

autor

Bergmański G.

• Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdansk, Poland

autor

Białoskórski M.

• Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdansk, Poland
• TASK Computer Centre, Narutowicza 11/12, 80-952 Gdansk, Poland

autor

Rychcik-Leyk M.

• Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdansk, Poland

autor

Feliziani S.

• Istituto di Matematica e Informatica, Universitâ di Camerino Camerino (MC), Italy

autor

Frigio S.

• Istituto di Matematica e Informatica, Universitâ di Camerino Camerino (MC), Italy

autor

Witkowska A.

• Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdansk, Poland
• TASK Computer Centre, Narutowicza 11/12, 80-952 Gdansk, Poland

autor

Rybicki J.

• Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdansk, Poland
• TASK Computer Centre, Narutowicza 11/12, 80-952 Gdansk, Poland

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