Finite size effects on static and dynamic properties of non-periodic boundary condition supercooled liquids

Abstract

Finite size effects on static and dynamic properties of Al 2O3·2SiO2 spherical models with different diameters of 2, 3, 4, and 5 nm have been studied via molecular dynamics (MD) simulation under non-periodic boundary conditions (NPBC). Models have been obtained by cooling from the melts at constant density of 2.60 g/cm3. We found strong finite size effects on both static and dynamic properties of the system. Static properties have been studied via partial radial distribution function (PRDF), mean atomic distances and coordination number distributions. Dynamic properties of the system with different sizes have been found and discussed via the mean-squared displacement (MSD) of atoms and temperature dependence of diffusion constant. Moreover, size dependence of glass transition temperature has been found and discussed. ©2007 The Physical Society of Japan.