Molecular dynamics simulations of SiSe{sub 2} nanowires
- Louisiana State Univ., Baton Rouge, LA (United States)
Structural and mechanical behavior of SiSe{sub 2} nanowires is investigated with the molecular-dynamics (MD) method. Nanowires contain finite number of non-intersecting chains of edgesharing Si(Se{sub {1/2}}){sub 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 corner-sharing 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.
- Sponsoring Organization:
- USDOE, Washington, DC (United States); National Science Foundation, Washington, DC (United States); Department of the Air Force, Washington, DC (United States)
- DOE Contract Number:
- FG05-92ER45477
- OSTI ID:
- 489000
- Report Number(s):
- CONF-951155--; ISBN 1-55899-311-8
- Country of Publication:
- United States
- Language:
- English
Similar Records
Embedded Microclusters in Zeolites and Cluster Beam Sputtering -- Simulation on Parallel Computers
Effect of temperature and geometric parameters on elastic properties of tungsten nanowire: A molecular dynamics study