Atomistic Simulations of Nanostructures:
Multimillion Atom Molecular Dynamics Simulations on Parallel Computers
Priya Vashishta*, Martina E. Bachlechner, Timothy Campbell, Rajiv K. Kalia, Hideaki Kikuchi, Sanjay Kodiyalam, Aiichiro Nakano, and Phillip Walsh
Concurrent Computing Laboratory for Materials Simulations
Department of Physics & Astronomy and Department of Computer Science
Louisiana State University, Baton Rouge, LA 70803-4001
This is an abstract
for a presentation given at the
Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is
available on the web.
Multiresolution molecular-dynamics (MRMD) approach for multimillion atom simulations has been used to investigate the structural properties, mechanical failure in nanostructured materials, and atomic-level stresses in nanoscale semiconductor/ceramic mesas (Si/Si3N4). Crack propagation and fracture in silicon nitride, silicon carbide, gallium arsenide, and nanophase ceramics are investigated. We observe a crossover from slow to rapid fracture and a correlation between the speed of crack propagation and morphology of fracture surface. Mechanical failure in the Si/Si3N4 interface is studied by applying tensile strain parallel to the interface. Ten million atom molecular dynamics simulations are performed to determine atomic-level stress distributions in a 54 nm nanopixel on a 0.1 micron silicon substrate. Multimillion atom simulations of oxidation of aluminum nanoclusters and nanoindentation in silicon nitride will also be discussed.
Research supported by the US DOE, NSF, AFOSR, ARO, USC-LSU MURI (DARPA & AFOSR), Austrian FWF, and PRF.
Dr. Priya Vashishta, Cray Research Chair Prof. of Scientific Computing
Department of Computer Science, Louisiana State University
298 Coates Hall, Baton Rouge, LA 70803
Web: http://csc.lsu.edu/faculty/vashishta.html or http://www.cclms.lsu.edu/cclms/group/Faculty/vashishta.html