A thermodynamic, molecular dynamics and neutron diffraction investigation of the distribution of tetrahedral {;Si(n)} species and the network modifying cation environment in alkali silicate glasses
Previous molecular dynamics (MD) simulations of alkali silicate glasses are extended to keep a separate record of the bridging and non-bridging oxygen atoms and the SiO and NaO first neighbour distance distributions are compared with those extracted from neutron diffraction data. The model of idea...
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| Published in: | Journal of non-crystalline solids Vol. 192-193; pp. 292 - 297 |
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| Main Authors: | , , , , , , , , |
| Format: | Journal Article |
| Language: | English |
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Elsevier B.V
01-12-1995
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| Abstract | Previous molecular dynamics (MD) simulations of alkali silicate glasses are extended to keep a separate record of the bridging and non-bridging oxygen atoms and the SiO and NaO first neighbour distance distributions are compared with those extracted from neutron diffraction data. The model of ideal associated solutions is used to predict the distributions of Si(n) tetrahedral species for the glasses studied and these are in good agreement with nuclear magnetic resonance data. However, the corresponding distributions for the MD simulations indicate a much higher fictive temperature than for the real glasses. The spatial distribution of the Si(4) species for the MD simulations is more uniform than would pertain if the various Si(n) species were interconnected randomly, which has implications for the modified random network theory. |
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| AbstractList | Previous molecular dynamics (MD) simulations of alkali silicate glasses are extended to keep a separate record of the bridging and non-bridging oxygen atoms and the SiO and NaO first neighbour distance distributions are compared with those extracted from neutron diffraction data. The model of ideal associated solutions is used to predict the distributions of Si(n) tetrahedral species for the glasses studied and these are in good agreement with nuclear magnetic resonance data. However, the corresponding distributions for the MD simulations indicate a much higher fictive temperature than for the real glasses. The spatial distribution of the Si(4) species for the MD simulations is more uniform than would pertain if the various Si(n) species were interconnected randomly, which has implications for the modified random network theory. |
| Author | Vedishcheva, Natalia M. Shakhmatkin, Boris A. Sinclair, Roger N. Bachra, Bilber Vessal, Behnam Wright, Adrian C. Clare, Alexis G. Hannon, Alex C. Shultz, Mikhail M. |
| Author_xml | – sequence: 1 givenname: Natalia M. surname: Vedishcheva fullname: Vedishcheva, Natalia M. email: natalia@termex.spb.su organization: Institute of Silicate Chemistry of the Russian Academy of Sciences, St. Petersburg 199155, Russian Federation – sequence: 2 givenname: Boris A. surname: Shakhmatkin fullname: Shakhmatkin, Boris A. organization: Institute of Silicate Chemistry of the Russian Academy of Sciences, St. Petersburg 199155, Russian Federation – sequence: 3 givenname: Mikhail M. surname: Shultz fullname: Shultz, Mikhail M. organization: Institute of Silicate Chemistry of the Russian Academy of Sciences, St. Petersburg 199155, Russian Federation – sequence: 4 givenname: Behnam surname: Vessal fullname: Vessal, Behnam organization: Biosym Technologies, 9685 Scranton Road, San Diego, CA 92121-2777, USA – sequence: 5 givenname: Adrian C. surname: Wright fullname: Wright, Adrian C. organization: J.J. Thomson Physical Laboratory, Whiteknights, Reading, RG6 6AF, UK – sequence: 6 givenname: Bilber surname: Bachra fullname: Bachra, Bilber organization: J.J. Thomson Physical Laboratory, Whiteknights, Reading, RG6 6AF, UK – sequence: 7 givenname: Alexis G. surname: Clare fullname: Clare, Alexis G. organization: New York State College of Ceramics, Alfred, NY 14802-1296, USA – sequence: 8 givenname: Alex C. surname: Hannon fullname: Hannon, Alex C. organization: ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon, OX11 0QX, UK – sequence: 9 givenname: Roger N. surname: Sinclair fullname: Sinclair, Roger N. organization: AEA Technology, Harwell Laboratory, Didcot, Oxon, OX11 0RA, UK |
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| Cites_doi | 10.1016/0022-3093(85)90289-3 10.1016/0022-3093(94)90538-X 10.1016/0022-3093(89)90013-6 10.1107/S0567740868001640 10.1016/0079-6565(92)80001-V 10.1038/356504a0 |
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| References | Wright, Clare, Bachra, Sinclair, Hannon, Vessal (BIB3) 1991; 27 Shakhmatkin, Vedishcheva, Shultz, Wright (BIB6) 1994; 177 Greaves (BIB1) 1985; 71 Wright, Bachra, Vessal, Clare, Sinclair, Hannon (BIB4) 1993 Buckermann, Müller-Warmuth, Frischat (BIB8) 1992; 65 Hater, Müller-Warmuth, Meier, Frischat (BIB9) 1989; 113 Eckert (BIB2) 1992; 24 Pant, Cruickshank (BIB7) 1968; B24 Vessal, Greaves, Marten, Chadwick, Mole, Houde-Walter (BIB5) 1992; 356 Greaves (10.1016/0022-3093(95)00443-2_BIB1) 1985; 71 Buckermann (10.1016/0022-3093(95)00443-2_BIB8) 1992; 65 Eckert (10.1016/0022-3093(95)00443-2_BIB2) 1992; 24 Wright (10.1016/0022-3093(95)00443-2_BIB4) 1993 Vessal (10.1016/0022-3093(95)00443-2_BIB5) 1992; 356 Wright (10.1016/0022-3093(95)00443-2_BIB3) 1991; 27 Pant (10.1016/0022-3093(95)00443-2_BIB7) 1968; B24 Shakhmatkin (10.1016/0022-3093(95)00443-2_BIB6) 1994; 177 Hater (10.1016/0022-3093(95)00443-2_BIB9) 1989; 113 |
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| Title | A thermodynamic, molecular dynamics and neutron diffraction investigation of the distribution of tetrahedral {;Si(n)} species and the network modifying cation environment in alkali silicate glasses |
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