Molecular dynamics study of short and medium range order in modified BGO glasses

• Autorzy: Walentynowicz A. , Witkowska A. , Białoskórski M. , Rybicki J. , Feliziani S. , Frigio S. , Cosimi G.
• Języki publikacji: EN

Abstrakty

EN

In the paper we present our recent Molecular Dynamics (MD) simulations of the structure of bismuth-germanate (BGO) glasses of x[pBi2 (1-p)Bi2O3](1-x)GeO2 composition, where x denotes the content of the bismuth oxide in unmodified glasses, and p - the fraction of neutral bismuth that can appear in the surface modification process (e.g, annealing in hydrogen atmosphere). We consider glasses of compositions x = 0.1, 0.2, 0.3 and reduction degrees = O, 0.25, 0.5, 0.75, 1. The simulation results are analysed in detail and compared with the structural data provided by other authors.

• 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 2
• Strony: 203--218
• Opis fizyczny: Bibliogr. 36 poz., rys., tab., wykr.

Twórcy

autor

Walentynowicz A.

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

autor

Witkowska A.

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

autor

Białoskórski M.

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

autor

Rybicki J.

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

autor

Feliziani S.

• Istituto di Matematica e Informatica, Universita di Camerino, Camerino (MC), Italia

autor

Frigio S.

• Istituto di Matematica e Informatica, Universita di Camerino, Camerino (MC), Italia

autor

Cosimi G.

• Istituto di Matematica e Informatica, Universita di Camerino, Camerino (MC), Italia

Bibliografia

• [1] Nassau K., Chadwick D. L., and Miller A. E., J. Non-Cryst. Solids 93, 115 (1987).
• [2] Heo J., Shin Y. B., and Jang J. N., Appl. Opt. 34, 4284 (1995).
• [3] Anderson L. P., Grusell E., and Berg S., J. Phys. E: Sci. Instr. 12, 1015 (1979).
• [4] Abrahams S. C., Jamieson P. B., and Bernstein J. L., J. Chem. Phys. 47, 4034 (1967).
• [5] Radaev S. F, Muradyan L. A., Kargin Y. F, Sarin V. A., Kanepit V. N., and Simonov V. I., Sov. Phys. Crystallogr. 35, 204 (1990).
• [6] Omote K. and Waseda Y., J. Non-Cryst. Solids 176, 116 (1994).
• [7] Lottici P. P., Manzini I., Antonioli G., Gnappi G., and Montenero A., J. Non-Cryst. Solids 159, 173 (1993).
• [8] Capelletti R., Colombi E., Antonioli G., Lottici P. P., Manzini I., Gnappi G., Montenero A., and Parent P., J. Non-Cryst. Solids 177, 170 (1994).
• [9] Gaskell P. H., J. Non-Cryst. Solids 222, 1 (1997).
• [10] Manzini I., Lottici P. P., and Antonioli G., J. Non-Cryst. Solids 224, 23 (1998).
• [11] Zadrożna A., The structure of bismuth/germanate glasses viewed by X-ray absorption spectroscopy, MSc Thesis, Gdansk University of Technology 2003.
• [12] Trzebiatowski K., Witkowska A., and Murawski L., Mol. Phys. Rep. 27, 115 (2000).
• [13] Kusz B. and Trzebiatowski K., J. Non-Cryst. Solids 319, 257 (2003).
• [14] Kusz B., Trzebiatowski K., Gazda M., and Murawski L., J. Non-Cryst. Solids 328, 137 (2003).
• [15] Hoover W. G., Molecular Dynamics, Lecture Notes in Physics 258, Springer-Verlag, Berlin, Heidelberg, New York 1986.
• [16] Allen M. P. and Tildesley D. J., Computer Simulation of Liquids, Oxford 1997.
• [17] Rapaport D. C., The Art of Molecular Dynamics Simulation, Cambridge 1995.
• [18] Damodaran K. V., Rao B. G., and Rao K. J., Phys. Chem. Glasses 31, 212 (1990).
• [19] Nanba T., Miyaji T., Takada J., Osaka A., Miura Y., and Yasui I., J. Non-Cryst. Solids 177, 131 (1994).
• [20] http://www.task.gda.pl/nauka/software
• [21] Filipponi A. and Di Cicco A., Phys. Rev. B 51, 12322 (1995).
• [22] Filipponi A., J. Phys. CM 13, R23 (2001).
• [23] Yang D. S., Fazzini D. R., Morrison T. I., Troger L., and Bunker G., J. Non-Cryst. Solids 210, 275 (1997).
• [24] Bergmanski G., Rybicki J., and Mancini G., TASK Quart., 4, 555 (2000).
• [25] Rybicki J., Bergmanski G., and Mancini G., J. Non-Cryst. Solids, 293-295, 758 (2001).
• [26] http://www.task.gda.pl/software/anelli
• [27] Bergmański G., Białoskórski M., Rybicki J., and Feliziani S., phys. status sol. b (submitted 2004).
• [28] Mancini G., TASK Quart., 1, 89 (1997).
• [29] Balducci R. and Pearlman R. S., J. Chem. Inf. Comput. Sci., 34, 822 (1994).
• [30] Mancini G., J. Phys. Commun. 143, 187 (2002).
• [31] Malmros G., Acta Chem. Scan. 24, 384 (1970).
• [32] Xu L., Bobev S., El-Bahraoui J., and Sevov C. S., J. Am. Chem. Soc. 122, 1838 (2000).
• [33] Witkowska A., Structure of the silicate glasses containing Pb and Bi atoms viewed by x-ray absorption spectroscopy and molecular dynamics simulations, (in Polish), PhD Thesis, Gdansk University of Technology, Gdansk 2002.
• [34] Witkowska A., Rybicki J., and Di Cicco A., Phys. Chem. Glasses 43C, 124 (2002).
• [35] Witkowska A., Rybicki J., and Di Cicco A., Mol. Phys. Rep. 36, 133 (2002).
• [36] George H. B., Vira C., Stehle C., Meyer J., Evers S., Hogan D., Feller S., and Affatigato M., Phys. Chem. Glasses 40 (6), 326 (1999).