Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: a finite size effects study.
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 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.
Ganster
Patrick
P
Laboratoire des Verres UMR 5587, Universite Montpellier II, Place E. Bataillon, 34095 Montpellier, France.
Benoit
Magali
M
Kob
Walter
W
Delaye
Jean-Marc
JM