Simulations of the elastic properties of nanomaterials using multiscale modelling methods

The paper reports on a multiscale approach to the modelling of the mechanical behaviour of nanocrystalline metals. Ab-initio calculations were used to determine the elastic properties of grain boundaries. It was found that Young’s modulus of grain boundaries was generally lower than that of bulk polycrystals. The results were subsequently used as data for FEM modelling of the response of nanocrystalline aggregates to a tensile load. The modelled aggregates subjected to loading were characterised with geometric and other features possessed by true nanopolycrystalline metals, including various grain sizes and shapes, varied grain boundary properties and grain size dependent flow stress of the grains. The results of the simulations revealed that the grain boundaries had a significant effect on Young’s modulus of nano-polycrystalline aggregates.