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Multi-Million Atom Molecular-Dynamics Simulations of Stresses in Si(111)/Si3N4 Nanopixels

Published online by Cambridge University Press:  10 February 2011

Martina E. Bachlechner
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Andrey Omeltchenko
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Phillip Walsh
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Aiichiro Nakano
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Ingvar Ebbsjö
Affiliation:
University of Uppsala, Sweden
Anupam Madhukar
Affiliation:
University of Southern California, Los Angeles, CA 90089
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Abstract

The stress distribution in Si(111)/Si3N4(0001) and Si(111)/a-Si3N4 nanopixels are studied using molecular dynamics simulations on parallel computers. Bulk Si is described by the Stillinger-Weber potential and Si3N4 is represented by a combination of two- and three-body interactions that include steric, charge transfer, polarizability and covalent forces. The charge transfer at the interface is extracted from self-consistent electronic structure calculations. The molecular dynamics simulations for Si(111)/a-Si3N4 nanopixels involve two pixel sizes: 25nm and 54 nm (the systems consist of 3.7 million and 10 million atoms, respectively). In both systems we find stress domains at the interface, which extend into the silicon substrate. The nature of the stress domains is discussed.

Type
Research Article
Copyright
Copyright © Materials Research Society 2000

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Multi-Million Atom Molecular-Dynamics Simulations of Stresses in Si(111)/Si3N4 Nanopixels
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