Investigation of structural properties of boron carbide nanosystems under mechanical and thermal effects: molecular dynamics simulations

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2014
Şimşek, Yusuf
Structural properties of various boron-carbide nanosystems with different sizes have been investigated by performing classical molecular dynamics simulation techniques at several temperatures. Studied boron carbide systems are icosahedral nanoribbons and nanosheets, graphene like armchair and zigzag type of monolayer and bilayer boron carbide nanoribbons and nanosheets, armchair and zigzag type of boron carbide nanotubes, cubic form nanorods and nanosheets. Stillinger-Weber potential energy function parameters modified for boron carbide systems have been used for atomistic simulations. In order to investigate the size and thermal effect, models have been prepared generally in four different sizes and simulated at 1 K, 300 K, 600 K and 900 K. Uniaxial strain effect along the model direction has been investigated at two different strain rates (slow and fast) for nanoribbon, nanotube and nanorod structures. Similarly biaxial strain effect has been studied for nanosheet structures.

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Citation Formats
Y. Şimşek, “Investigation of structural properties of boron carbide nanosystems under mechanical and thermal effects: molecular dynamics simulations,” Ph.D. - Doctoral Program, Middle East Technical University, 2014.