SHORT- AND MEDIUM-RANGE ORDER IN BISMUTH-SILICATE GLASSES: A MOLECULAR DYNAMICS STUDY
We report on the results of classical molecular dynamics (MD) simulations of structure of amorphous 15 Bi203 85 SiO2 [% mol] and 40 Bi2O3 60 SiO2 [% mol], and their totally reduced forms, 15 Bi2 85 SiO2 [% mol], and 40 Bi2 60 SiO2 [% mol], respectively. The simulations have been performed in the is...
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| Format: | Article |
| Language: | English |
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Gdańsk University of Technology
1999-04-01
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| Series: | TASK Quarterly |
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| Online Access: | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2397 |
| _version_ | 1828840041744433152 |
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| author | AGNIESZKA WITKOWSKA JAROSŁAW RYBICKI ROBERT LASKOWSKI GIORGIO MANCINI SANDRO FELIZIANI WITOLD ALDA |
| author_facet | AGNIESZKA WITKOWSKA JAROSŁAW RYBICKI ROBERT LASKOWSKI GIORGIO MANCINI SANDRO FELIZIANI WITOLD ALDA |
| author_sort | AGNIESZKA WITKOWSKA |
| collection | DOAJ |
| description |
We report on the results of classical molecular dynamics (MD) simulations of structure of amorphous 15 Bi203 85 SiO2 [% mol] and 40 Bi2O3 60 SiO2 [% mol], and their totally reduced forms, 15 Bi2 85 SiO2 [% mol], and 40 Bi2 60 SiO2 [% mol], respectively. The simulations have been performed in the isobaric-isothermal ensemble, using a two-body interaction potential. The set of the potential parameters was constructed as a suitable combination of the parameters which were previously proposed for pure Bi2O3, and SiO2. Both unreduced, and reduced systems were initially prepared as well equilibrated hot melts, and then slowly cooled down to 300K. The structural information from the MD simulations was obtained from radial and angular distribution functions, static structural factors, Voronoi polyhedra statistics, and ring analysis.
The simulation results can be summarised as follows. In unreduced glass with 15 Bi2O3 [%mol] contents, the silicon structural units (mainly regular tetrahedra) form continuous network, whereas in 40 Bi2O3 [%mol] glass these units are disconnected. In both unreduced systems Bi ions have mainly sixfold oxygen coordination, and no dominating structural unit can be individuated. However, the distorted bismuth units form a continuous network. In both totally reduced glasses (15 Bi2 85 SiO2, and 40 Bi2 60 SiO2 [% mol]), the silica network is built entirely from comer sharing SiO4 tetrahedra. The structure of the silica subsystem is similar to that of pure α-SiO2. After the reduction, the Bi- Bi coordination significantly increases, whereas the first neighbour distance decreases. Moreover, partial static structural factors for Bi-Bi pairs indicate that the medium-range order in reduced glasses exhibits greater periodicity than in unreduced glasses. Neutral Bi atoms form small clusters within the silica matrix.
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| first_indexed | 2024-12-12T19:34:03Z |
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| id | doaj.art-429bfaea95594625bed0dad6c433d3a8 |
| institution | Directory Open Access Journal |
| issn | 1428-6394 |
| language | English |
| last_indexed | 2024-12-12T19:34:03Z |
| publishDate | 1999-04-01 |
| publisher | Gdańsk University of Technology |
| record_format | Article |
| series | TASK Quarterly |
| spelling | doaj.art-429bfaea95594625bed0dad6c433d3a82022-12-22T00:14:21ZengGdańsk University of TechnologyTASK Quarterly1428-63941999-04-0132SHORT- AND MEDIUM-RANGE ORDER IN BISMUTH-SILICATE GLASSES: A MOLECULAR DYNAMICS STUDYAGNIESZKA WITKOWSKA0JAROSŁAW RYBICKI1ROBERT LASKOWSKI2GIORGIO MANCINI3SANDRO FELIZIANI4WITOLD ALDA5Technical University of Gdansk, Faculty of Technical Physics and Applied Mathematics, Department of Solid State PhysicsTechnical University of Gdansk, Faculty of Technical Physics and Applied Mathematics, Department of Solid State PhysicsTechnical University of Gdansk, Faculty of Technical Physics and Applied Mathematics, Department of Solid State PhysicsUniversita’ di Camerino, Istituto di Matematica e Fisica, INFM UdR CamerinoUniversita’ di Camerino, Istituto di Matematica e Fisica, INFM UdR CamerinoUniversity of Mining and Metallurgy, Institute of Computer Science We report on the results of classical molecular dynamics (MD) simulations of structure of amorphous 15 Bi203 85 SiO2 [% mol] and 40 Bi2O3 60 SiO2 [% mol], and their totally reduced forms, 15 Bi2 85 SiO2 [% mol], and 40 Bi2 60 SiO2 [% mol], respectively. The simulations have been performed in the isobaric-isothermal ensemble, using a two-body interaction potential. The set of the potential parameters was constructed as a suitable combination of the parameters which were previously proposed for pure Bi2O3, and SiO2. Both unreduced, and reduced systems were initially prepared as well equilibrated hot melts, and then slowly cooled down to 300K. The structural information from the MD simulations was obtained from radial and angular distribution functions, static structural factors, Voronoi polyhedra statistics, and ring analysis. The simulation results can be summarised as follows. In unreduced glass with 15 Bi2O3 [%mol] contents, the silicon structural units (mainly regular tetrahedra) form continuous network, whereas in 40 Bi2O3 [%mol] glass these units are disconnected. In both unreduced systems Bi ions have mainly sixfold oxygen coordination, and no dominating structural unit can be individuated. However, the distorted bismuth units form a continuous network. In both totally reduced glasses (15 Bi2 85 SiO2, and 40 Bi2 60 SiO2 [% mol]), the silica network is built entirely from comer sharing SiO4 tetrahedra. The structure of the silica subsystem is similar to that of pure α-SiO2. After the reduction, the Bi- Bi coordination significantly increases, whereas the first neighbour distance decreases. Moreover, partial static structural factors for Bi-Bi pairs indicate that the medium-range order in reduced glasses exhibits greater periodicity than in unreduced glasses. Neutral Bi atoms form small clusters within the silica matrix. https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2397structure of matteroxide glassesMD simulation |
| spellingShingle | AGNIESZKA WITKOWSKA JAROSŁAW RYBICKI ROBERT LASKOWSKI GIORGIO MANCINI SANDRO FELIZIANI WITOLD ALDA SHORT- AND MEDIUM-RANGE ORDER IN BISMUTH-SILICATE GLASSES: A MOLECULAR DYNAMICS STUDY TASK Quarterly structure of matter oxide glasses MD simulation |
| title | SHORT- AND MEDIUM-RANGE ORDER IN BISMUTH-SILICATE GLASSES: A MOLECULAR DYNAMICS STUDY |
| title_full | SHORT- AND MEDIUM-RANGE ORDER IN BISMUTH-SILICATE GLASSES: A MOLECULAR DYNAMICS STUDY |
| title_fullStr | SHORT- AND MEDIUM-RANGE ORDER IN BISMUTH-SILICATE GLASSES: A MOLECULAR DYNAMICS STUDY |
| title_full_unstemmed | SHORT- AND MEDIUM-RANGE ORDER IN BISMUTH-SILICATE GLASSES: A MOLECULAR DYNAMICS STUDY |
| title_short | SHORT- AND MEDIUM-RANGE ORDER IN BISMUTH-SILICATE GLASSES: A MOLECULAR DYNAMICS STUDY |
| title_sort | short and medium range order in bismuth silicate glasses a molecular dynamics study |
| topic | structure of matter oxide glasses MD simulation |
| url | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2397 |
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