Large-scale atomistic simulation of nanostructured materials on parallel computers

摘要

Multiresolution molecular-dynamics approach for multimillion-atom simulations has been used to investigate mechanical failure in nanophase ceramics and at interfaces. Structural correlations determined by neutron-scattering experiments are used to validate the interatomic potentials used in the simulations. Crack propagation and the morphology of fracture surfaces in nanophase ceramics is examined. Mechanical failure at semi-conductor/ceramic interface is studied by applying tensile strain parallel to the interface. Multimillion atom simulations of oxidation of aluminum nanoclusters and nanoindentation at room temperature and at elevated temperature are also studied.