51. Multimillion Atom Simulations of Nanostructured Materials on Parallel Computers: Sintering and Consolidation, Fracture, and Oxidation
- Author
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Vashishta, Priya, Bachlechner, Martina E., Campbell, Timothy, Kalia, Rajiv K., Kikuchi, Hideaki, Kodiyalam, Sanjay, Nakano, Aiichiro, Ogata, Shuji, Shimojo, Fuyuki, and Walsh, Phillip
- Abstract
Multiresolution molecular-dynamics approach for multimillion atom simulations has been used to investigate structural properties, mechanical failure in ceramic materials, and atomic-level stresses in nanoscale semiconductor/ceramic mesas (Si/Si
3 N4 ). 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. A 100 million atom simulation is carried out to study crack propagation in GaAs. Mechanical failure in the Si/Si3 N4 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 µm silicon substrate. Multimillion atom simulations of oxidation of aluminum nanoclusters and nanoindentation in silicon nitride are also discussed.- Published
- 2013
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