کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1485043 | 1510529 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A molecular dynamics study of the role of the cation in modifying the structure of alkali borate glasses
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structures of the full series of alkali borate glasses (M2O)x(B2O3)1âx (M = Li, Na, K, Rb and Cs) at two different concentrations, x = 0.14 and x = 0.30, have been investigated by means of molecular dynamics simulations. Additional compositions have also been investigated for the lithium and caesium borate glasses (x = 0.10, 0.20, 0.25, and 0.40). The main experimental trends are well reproduced by the simulations, even if the agreement is not quantitative. Our results indicate that lithium atoms can enter into the matrix of pure vitreous B2O3 without inducing large modifications in the B-O network, even at large concentrations. However when the other alkali ions are added to the initial structure, the network opens to accommodate the larger size of the cation. These modifications induce the appearance of a low-Q shoulder or pre-peak, whose intensity increases with increasing alkali concentration as well as with increasing alkali size.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Non-Crystalline Solids - Volume 354, Issues 2â9, 15 January 2008, Pages 203-207
Journal: Journal of Non-Crystalline Solids - Volume 354, Issues 2â9, 15 January 2008, Pages 203-207
نویسندگان
Miguel Ángel González, Claudia Mondelli, Giovanna D'Angelo, Cristina Crupi, Mark R. Johnson,