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Molecular Dynamics Study Of Si/Si3N4 Interface

Published online by Cambridge University Press:  10 February 2011

Martina E. Bachlechner
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803 martina@rouge.phys.lsu.edu
Ingvar Ebbsjö
Affiliation:
The Studsvik Neutron Research Laboratory, University of Uppsala, http://www.cclms.lsu.edu S-61182 Nyköping, Sweden
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803 martina@rouge.phys.lsu.edu
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803 martina@rouge.phys.lsu.edu
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Abstract

Structural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

Type
Research Article
Copyright
Copyright © Materials Research Society 1997

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