Simulating Clusters and Interfaces CCP5 Annual Meeting 1999 Birmingham
ABSTRACT onne National Laboratory, Argonne, Illinois 60439 USA Results of dynamical and statistical simulation studies of metal clusters of dierent materials and sizes will be reviewed and discussed. The simulations are based on either rst principles or semiempirical many-body potentials. The discussion will encompass structural issues, mixing vs. Page 44 February 2000 segregation in two-component alloy clusters, thermal properties (including composition-dependent peculiarities), electronic features, and interactions of clusters with molecules. * Work supported by the Oce of Basic Energy Sciences, Division of Chemical Sciences, US-DOE under Contract No. W-31-109-ENG-38. Extending Atomistic Simulation time scales Arthur F. Voter Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA A signicant problem in the atomistic simulation of materials is the time scale limitation of the molecular dynamics method.