کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1485032 | 1510529 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Group connectivity in binary silicate glasses: A quasi-chemical approach and molecular dynamics simulation
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کلمات کلیدی
81.05.Kf76.60.−k - 76.60.-k82.20.Wt - 82.20 توالتNMR, MAS-NMR and NQR - NMR، MAS-NMR و NQRTransport properties – liquids - خواص حمل و نقل - مایعاتMolecular dynamics - دینامیک ملکولی یا پویایی مولکولیAlkali silicates - سیلیکات قلیاییPhases and equilibria - فازها و تعادلMedium-range order - مرتبه متوسط
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The medium-range order of molecular dynamics (MD) simulated binary alkali silicate glass with 5, 10, 15, 20, 25, and 33.3 mol% of Na2O is studied in terms of the connectivity groups Qn,a1,â¦,an, where n stands for the number of bridging oxygen atoms, and a1, â¦, an indicate the type of the connected Qn units. MD structure significantly deviates from the random connectivity model. The deviations were quantified by means of the quasi-chemical approach. The interchange energy between Q3 and Q4 units was found to be negative, indicating preferential formation of Q3-Q4 connections. This means that no tendency to phase separation was observed. Although alkali cations were apparently non-homogeneously distributed in space, regions abounding in Q3-Q3 and Q4-Q4 connections were not formed. It was suggested that grouping of alkali cations can be also mediated by the Q4, 4433 groups.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Non-Crystalline Solids - Volume 354, Issues 2â9, 15 January 2008, Pages 138-142
Journal: Journal of Non-Crystalline Solids - Volume 354, Issues 2â9, 15 January 2008, Pages 138-142
نویسندگان
J. Machacek, O. Gedeon,