LAUSR

Abstract Nanoporous materials are one representative of advanced materials, which have an enormous increase in application nowadays. The present paper aims to introduce a new method for constructing realistic models of nanoporous closed-cell structures by utilizing Molecular Dynamics (MD) simulations already during the building process. Furthermore, MD is used to calculate mechanical properties, e.g. tensile strength and Young’s modulus, via virtual tensile testing to confirm the practicability of the model. The MD simulation of nanoporous iron shows embrittlement with increasing size of the model system. Uniaxial deformation entails a progressive necking and rupture of some faces and ligaments, ultimately resulting in failure of the modelled structure. The influence of temperature is twofold, stabilizing and destabilizing. An intensified reordering process is caused by adding thermal energy at lower temperatures. In contrary, adding thermal energy at higher temperatures destabilizes the nanoporous structures. The proposed modelling method is validated by i) the physical behavior and ii) its agreement with mechanical models for (macroscopic) porous structures.