Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy
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| Автор |
Raskovalov, A. A.
Saetova, N. S. Popov, I. S. |
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| Тематика |
PHOSPHATE-VANADATE GLASSES
IR SPECTROSCOPY NON-CONSTANT FORCE FIELD MOLECULAR DYNAMICS SELF-ASSEMBLY |
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| Описание |
Received: 27.04.2021. Revised: 07.06.2021. Accepted: 09.06.2021. Available online: 10.06.2021.
Quasi-binary phosphate-vanadate glasses have been studied by both IR spectroscopy and a novel method of molecular dynamics with a non-constant force field. This method is used for the self-assembly of structural models of glasses. The obtained models and the glass network structure are analyzed quantitatively using element distribution by the number of R–O–R bonds (R is phosphorous or vanadium) and 4-, 6-, and 8-membered cycles. The bends on the concentration dependences of atoms distribution in the second coordination sphere agree well with changing the shape of IR spectra. Based on the cycle analysis, the formation of cycles is shown to be more characteristic for vanadate fragments that can form 4-membered cycles, which, according to Zachariasen’s rule, negatively affects glass-forming ability. The research was supported by the Russian Science Foundation (project no. 18-73-10205). |
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| Дата |
2021-08-09T13:20:13Z
2021-08-09T13:20:13Z 2021-07 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) Published version (info:eu-repo/semantics/publishedVersion) |
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| Идентификатор |
Raskovalov A. A. Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy / A. A. Raskovalov, N. S. Saetova, I. S. Popov // Chimica Techno Acta. — 2021. — Vol. 8, No. 2. — № 20218211.
2411-1414 http://elar.urfu.ru/handle/10995/100710 https://www.elibrary.ru/item.asp?id=46407573 10.15826/chimtech.2021.8.2.11 |
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| Язык |
en
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| Связанные ресурсы |
info:eu-repo/grantAgreement/RSF//18-73-10205
Chimica Techno Acta. 2021. Vol. 8. № 2 |
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| Формат |
application/pdf
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| Издатель |
Ural Federal University
Уральский федеральный университет |
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