Abstract
AbstractSpatial correlations of most mobile and immobile particles in supercooled Al2O3 model at the temperatures of 2100 K have been investigated by using molecular dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born–Mayer type pair potentials. We evaluate the non‐Gaussian parameter for the self‐part of the van Hove correlation function, atomic displacement distribution (ADD) and cluster‐size distributions of most mobile and immobile particles in the model. We compare the partial radial distribution functions (PRDFs) for the 5% most mobile or immobile Al, O particles with the corresponding mean ones. We have found that mean cluster size grows with decreasing temperature. The composition evolution in subset of most mobile or immobile particles upon cooling and annealing was obtained and presented. The relation between local structure and dynamics in the system has been studied and discussed. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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