Local investigation of the glass transition: Molecular dynamics and Voronoï tessellation
Laboratoire des Verres, UMR 5587 CNRS,
Université Montpellier II,
place Eugène Bataillon, 34095 Montpellier Cedex 5, France
Accepted: 30 January 1997
A model glass is studied by classical molecular dynamics and the Voronoï cells are determined at various times and temperatures. All their characteristics of physical interest are studied as a function of temperature. In particular, as temperature increases in the glass phase, the fraction of 4- and 6-edged faces (encircling disclination defect lines) increases at the cost of 5-edged faces. At the glass transition this trend is reversed and a majority of pentagons is recovered in the liquid phase. These results shed new light on the evolution of the local structure through the glass transition.
PACS: 61.43.Bn – Structural modeling: serial-addition models, computer simulation / 61.43.Fs – Glasses / 64.70.Pf – Glass transitions
© EDP Sciences, 1997