Multimillion Atom Simulations of Nanostructured Materials on Parallel Computers | Zendy

Priya Vashishta | Zendy; Martina E. Bachlechner | Zendy; Timothy J. Campbell | Zendy; Rajiv K. Kalia | Zendy; Hideaki Kikuchi | Zendy; Sanjay Kodiyalam | Zendy; Aiichiro Nakano | Zendy; Shūji Ogata | Zendy; Fuyuki Shimojo | Zendy; Phillip Walsh | Zendy

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Multimillion Atom Simulations of Nanostructured Materials on Parallel Computers

Author(s) -

Priya Vashishta,

Martina E. Bachlechner,

Timothy J. Campbell,

Rajiv K. Kalia,

Hideaki Kikuchi,

Sanjay Kodiyalam,

Aiichiro Nakano,

Shūji Ogata,

Fuyuki Shimojo,

Phillip Walsh

Publication year - 2000

Publication title -

progress of theoretical physics supplement

Language(s) - English

Resource type - Journals

ISSN - 0375-9687

DOI - 10.1143/ptps.138.175

Subject(s) - nanoindentation , materials science , silicon nitride , silicon , ceramic , molecular dynamics , atom (system on chip) , silicon carbide , nanoclusters , substrate (aquarium) , composite material , fracture mechanics , fracture (geology) , nanotechnology , metallurgy , computational chemistry , chemistry , computer science , embedded system , oceanography , geology

Multiresolution molecular-dynamics approach for multimillion atom simulations has been used to investigate structural properties, mechanical failure in ceramic materials, and atomiclevel 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. A 100 million atom simulation is carried out to study crack propagation in GaAs. 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 54nm nanopixel on a 0.1 µm silicon substrate. Multimillion atom simulations of oxidation of aluminum nanoclusters and nanoindentation in silicon nitride are also discussed.

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