Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF

摘要: Abstract Porous materials are typically heterogeneous and they contain large variations of micro-/nano-pore structures, causing complicated behaviors. In continuum models, most mechanical properties porous estimated based on porosity, while the micro/nano structures ignored. That could be problematic as microscopic heterogeneity may affect response materials. Thus, understanding impact has been focus in many scientific engineering subjects. present study, we investigated effect nanopore structure (including pore shape orientation) well porosity amorphous silica (a-SiO2). The sizes our simulations comparable to corresponding ones observed a-SiO2 We found that existing nanopores strongly influences Young’s modulus (E) critical energy release rate ( G IC ). These decrease with increasing porosity. Importantly, was characterized by structural parameters addition dependency also vary a function potential per atom, which highly depends shape. Furthermore, increase ligament length (also known wall thickness). results highlighted importance must taken into account when studying fracture mechanisms Based findings, it proposed can controlled nano-engineering structures.