Engineering Physics Commons^™

Predicting The Mechanical Properties Of Nanocomposites Reinforced With 1-D, 2-D And 3-D Nanomaterials, Scott Edward Muller

Graduate Theses and Dissertations

Materials with features at the nanoscale can provide unique mechanical properties and increased functionality when included as part of a nanocomposite. This dissertation utilizes computational methods at multiple scales, including molecular dynamics (MD) and density functional theory (DFT), and the coupled atomistic and discrete dislocation multiscale method (CADD), to predict the mechanical properties of nanocomposites possessing nanomaterials that are either 1-D (carbyne chains), 2-D (graphene sheets), or 3-D (Al/amorphous-Si core-shell nanorod).

The MD method is used to model Ni-graphene nanocomposites. The strength of a Ni-graphene nanocomposite is found to improve by increasing the gap between the graphene sheet and a …

). Size Dependency Of The Elastic Modulus Of Zno Nanowires: Surface Stress Effect, Guofeng Wang, Xiaodong Li

Faculty Publications

Relation between the elastic modulus and the diameter (D) of ZnOnanowires was elucidated using a model with the calculated ZnOsurface stresses as input. We predict for ZnOnanowires due to surface stress effect: (1) when D>20nm, the elastic modulus would be lower than the bulk modulus and decrease with the decreasing diameter, (2) when 20nm>D>2nm, the nanowires with a longer length and a wurtzite crystal structure could be mechanically unstable, and (3) when D<2nm, the elastic modulus would be higher than that of the bulk value and increase with a decrease in nanowire diameter.