A multiscale computational framework was presented for modelling and simulation of point-defect aggregation in crystalline Si. Large-scale molecular dynamics simulations based on empirical potentials were employed to calculate both parametric and mechanistic data, which were passed onto lattice kinetic Monte Carlo and continuum rate equation models. Multiple model predictions were compared to experimental data and were shown to provide an accurate, comprehensive picture of vacancy aggregation.

A Bottom–Up Multiscale View of Point-Defect Aggregation in Silicon. T.Sinno: Journal of Crystal Growth, 2007, 303[1], 5-11