Physics – Condensed Matter – Disordered Systems and Neural Networks
Scientific paper
2004-03-04
Physics
Condensed Matter
Disordered Systems and Neural Networks
36 pages, 14 figures. Journal of Chem. Phys., in press
Scientific paper
10.1063/1.1724815
We study a calcium aluminosilicate glass of composition (SiO$_2$)$_{0.67}$-(Al$_2$O$_3$)$_{0.12}$-(CaO)$_{0.21}$ by means of molecular-dynamics (MD) simulations, using a potential made of two-body and three-body interactions. In order to prepare small samples that can subsequently be studied by first-principles, the finite size effects on the liquid dynamics and on the glass structural properties are investigated. We find that finite size effects affect the Si-O-Si and Si-O-Al angular distributions, the first peaks of the Si-O, Al-O and Ca-O pair correlation functions, the Ca coordination and the oxygen atoms environment in the smallest system (100 atoms). We give evidence that these finite size effects can be directly attributed to the use of three-body interactions.
Benoit Magali
Delaye Jean-Marc
Ganster Patrick
Kob Walter
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