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http://dx.doi.org/10.4191/KCERS.2007.44.3.175

A study on the Structure of (62-x)CaO·38Al2O3 ·xBaO Glasses by Molecular Dynamics Simulation  

Lee, Seong-Joo (R&D Center, Koreaberal Co. Ltd.)
Kang, Eun-Tne (Division of Nano & Advanced Materials Science and Engineering, Gyeongsang National University, Engineering Research Institute, Gyeongsang National University)
Publication Information
Journal of the Korean Ceramic Society / v.44, no.3, 2007 , pp. 175-181 More about this Journal
Abstract
Molecular dynamics simulation (MD) of $(62-x)CaO{\cdot}38Al_{2}O_{3}{\cdot}xBaO$ glasses has been carried out using empirical potentials with the covalent term. The simulations closely reproduce the total neutron correlation functions of glass with 5 mol% BaO and physical properties of these glasses such as elastic constants. For these glasses, aluminum is tetrahedrally coordinated by oxygen, but there is a part of five-fold and six-fold coordination of aluminum. There are no major changes to the mid-range structure of glass, as barium is substituted for calcium. To predict the barium coordination number, we have used the bond valence (BV) theory and also compared the results of simulation with Bond valence. The coordination number for oxygen around barium atoms is close to 8 and the average distance of barium and oxygen is nearly 2.80 A. The viscosity of these glasses increases with the content of barium oxide substituted for calcium oxide.
Keywords
Calcium aluminate glass; Molecular dynamics simulation; Neutron diffraction; Bond valence; Glass structure;
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