Molecular Modeling of Al-fe2o3 Nanomaterial System: Nanocrystalline Material Deformation and Shock Wave Propagation Analyses

One of the recent advances in materials science has focused on developing materials that have two or more crystalline systems mixed at the nanoscale. Until now, the development and the analyses of such materials have primarily been experimental. In the current research, a framework based on classical molecular dynamics (MD) is developed for analyzing deformation mechanisms in nanostructural materials consisting of more than one crystalline system. The material system of focus is a combination of fcc-Al and ?-Fe2O3. The framework includes the development of an interatomic potential, a scalable parallel MD code, nanocrystalline composite structures, and methodologies for the quasistatic and dynamic strength analyses. The framework is applied to analyze the nanoscale mechanical behavior of the Al+Fe2O3 material system in two different settings. First, quasistatic strength analyses of nanocrystalline composites with average grain sizes varying from 3.9 nm to 7.2 nm are performed. Second, shock wave propagation analyses in single crystalline Al, Fe2O3, and one of their interfaces are carried out.