ATOMIC-CONTINUUM TRANSITION AT INTERFACES OF SILICON AND CARBON NANOCOMPOSITE MATERIALS

摘要

The mechanical performance of composite materials is critically controlled by the interfacial characteristics of the reinforcing phase and the matrix material. Her we report a study on the interfacial properties of a silicon nanowire-polypropylene nanocomposite system through molecular dynamics simulations. Carbon nanotube polypropylene nanocomposite serves as a reference system for comparison. Results of a silicon nanowire pullout simulation suggest that the interfacial shear stress transfer of this novel system is comparable with corresponding interfacial shear stress of carbon nanotube system. A new atomic strain concept is formulated that allows calculation of continuum quantities directly within a discrete atomic (molecular) system. The concept is based on the Voronoi tessellation of the molecular system and calculation of atomic site strains, which connects continuum variables and atomic quantities when the later are averaged over a sufficiently large volume treated as a point of the continuum body.