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Molecular Dynamics Simulations of SiSe2 Nanowires

Published online by Cambridge University Press:  10 February 2011

Wei Li ,
Rajiv K. Kalia  and
Priya Vashishta
Wei Li
Affiliation:
Concurrent Computing Laboratory for Material Simulations Department of Physics & Astronomy, Department of Computer Science Louisiana State University, Baton Rouge, LA 70803-4001, wli@rouge.phys.lsu.edu,
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Material Simulations Department of Physics & Astronomy, Department of Computer Science Louisiana State University, Baton Rouge, LA 70803-4001, wli@rouge.phys.lsu.edu,
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Material Simulations Department of Physics & Astronomy, Department of Computer Science Louisiana State University, Baton Rouge, LA 70803-4001, wli@rouge.phys.lsu.edu,
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Abstract

Structural and mechanical behavior of SiSe2 nanowires is investigated with the moleculardynamics (MD) method. Nanowires contain finite number of non-intersecting chains of edgesharing Si(Sel/2)4 tetrahedra. The simulations are based on an effective interatomic potential containing both 2- and 3-body interactions. It is found that the nanowires remain highly crystalline and stay in the elastic deformation regime up to a critical strain. Under large uniaxial strain, fracture of the nanowires is initiated by broken bonds in one of the chains at the outermost layer. This induces cross-linking among the neighboring chains, which leads to the presence of cornersharing tetrahedra and local amorphization. Local amorphization propagates across nanowires while multiple cracks start at the boundaries of the amorphous region. The dynamics of amorphization and fracture are discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 489
Copyright
Copyright © Materials Research Society 1996

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