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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
Seventh 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.

*Corresponding Address:
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: or

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