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Structure, Mechanical Properties, and Dynamic Fracture in Nanophase Silicon Nitride via Parallel Molecular Dynamics

Published online by Cambridge University Press:  10 February 2011

Kenji Tsuruta ,
Andrey Omeltchenko ,
Aiichiro Nakano ,
Rajiv K. Kalia  and
Priya Vashishta
Kenji Tsuruta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803–4001, E-mail: kenji@rouge.phys.lsu.edu, http://www.cclms.lsu.edu
Andrey Omeltchenko
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803–4001, E-mail: kenji@rouge.phys.lsu.edu, http://www.cclms.lsu.edu
Aiichiro Nakano
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803–4001, E-mail: kenji@rouge.phys.lsu.edu, http://www.cclms.lsu.edu
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803–4001, E-mail: kenji@rouge.phys.lsu.edu, http://www.cclms.lsu.edu
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803–4001, E-mail: kenji@rouge.phys.lsu.edu, http://www.cclms.lsu.edu
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Abstract

Million-atom molecular-dynamics (MD) simulations are performed to study the structure, mechanical properties, and dynamic fracture in nanophase Si3N4. We find that intercluster regions are highly disordered: 50% of Si atoms in intercluster regions are three-fold coordinated. Elastic moduli of nanophase Si3N4 as a function of grain size and porosity are well described by a multiphase model for heterogeneous materials. The study of fracture in the nanophase Si3N4 reveals that the system can sustain an order-of-magnitude larger external load than crystalline Si3N4. This is due to branching and pinning of the crack front by nanoscale microstructures.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 457: Symposium V – Nanophase and Nanocomposite Materials II , 1996 , 205
Copyright
Copyright © Materials Research Society 1997

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References

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