کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7899655 | 1510348 | 2018 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural study of Na2O-B2O3-SiO2-La2O3 glasses from molecular simulations using a polarizable force field
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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 properties of Na2O-B2O3-SiO2+La2O3 glasses (NBS_La) are not well understood. In particular the influence of the lanthanides on the polymerized network structure and organization are not well known. In this work, we use a Polarizable Ion Model (PIM) that was fitted on electronic structure calculations to simulate a series of NBS_La glasses using molecular dynamics. The simulations account well for the main structural characteristics of NBS_La glasses such as the structure factors and the ionic local environments despite minor discrepancies with experiments about the Si-O distance and the B coordination. In particular, we examine the impact of La2O3 addition to Na2O-B2O3-SiO2 glasses in term of structural changes and in the Na migration paths which become more homogeneous.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Non-Crystalline Solids - Volume 499, 1 November 2018, Pages 371-379
Journal: Journal of Non-Crystalline Solids - Volume 499, 1 November 2018, Pages 371-379
نویسندگان
Fabien Pacaud, Mathieu Salanne, Thibault Charpentier, Laurent Cormier, Jean-Marc Delaye,