Investigation of structural properties of metal nanorods: molecular dynamics simulations

Yağlı, Hüseyin
After recent advances in microscopy and characterization techniques reached smaller length scales down to individual atoms, nanowires attracted a large interest. The material properties that are not changeable in bulk materials can be controlled in nanowires to fit the requirements of the intended application area. Characterization of nanowires is important in order to establish a reproducible relationship with their characteristics and their desired functionality. In this thesis, structural properties of copper, silver and gold nanowires with three different widths generated from low-index surfaces (100), (110), (111) under strain have been investigated. Classical molecular dynamics simulations have been performed at 1 K and 300 K using an atomistic potential consisting of two body interactions among the atoms. Strain has been applied to the nanowires along the uniaxial wire direction. It has been found that uniaxial strain shows cross section geometry and temperature dependent characteristics. The nanowires generated from (100) and (110) surfaces are relatively stronger against uniaxial strain than the nanowires generated from (111) surface. Temperature has a positive effect to the ductility of the nanowires. The nanowires could not form 1-D structures without fragmentation.
Citation Formats
H. Yağlı, “Investigation of structural properties of metal nanorods: molecular dynamics simulations,” M.S. - Master of Science, Middle East Technical University, 2014.