Seminars & Events

Argonne Leadership Computing Facility Seminar
"Large Scale Parallel Molecular Dynamics Simulations of Materials"

DATE: May 3, 2007
TIME: 10:30 am
SPEAKER: Alok Chatterjee, EPIR Technologies
LOCATION: Building 221, Conference Room A216, Argonne National Laboratory

Description:
Novel materials and devices with nanometer grain/feature sizes are being developed to achieve higher strength and toughness in ceramic materials and greater speeds in semiconducting electronic and photonic devices. Highly efficient O(N) multiresolution algorithms on parallel architectures have been developed to perform multimillion atom molecular dynamics simulations of various nanostructured materials. These systems include properties and processes in nanostructured silicon carbide and gallium arsenide that will be described. Ongoing atomistic growth simulations of InGaN/GaN quantum dot superlattices that have important optoelectronic properties and applications in blue lasers will also be discussed.

Petaflop computers in the next few years will enable trillion-atom simulations. This will allow the study of the effects of microstructures spanning diverse length scales above mesoscales. We also expect that interatomic potential models used in molecular dynamics simulations will be further refined with inputs from first-principles calculations. These atomistic simulations will be combined with continuum schemes based on finite-element methods to model truly macroscopic materials properties. With these developments, materials simulations will soon be able to predict properties of materials reliably in advance of fabrication.

Save the event to your calendar [schedule.ics]