Multi-scale modeling method for polycrystalline materials considering grain boundary misorientation angle.

[Display omitted] • A multi-scale modeling method to generate crystal plasticity finite element models of polycrystalline materials considering grain boundary misorientation angle characteristic. • The method comprehensively considers the misorientation angle information of grain boundaries at grain-scale and atomic-scale during modeling. • The generated model is able to accurately describe the elastic–plastic behavior and the coupled transgranular-intergranular fracture behavior of polycrystalline materials. • The method has a good potential for studying the influence mechanism of misorientation angle on mechanical properties of polycrystalline materials. Grain boundaries (GBs) are microstructures in polycrystalline materials, which influence the mechanical properties of materials significantly. Simulation is an indispensable means to study GBs due to its high flexibility. However, the existing GB simulation models mostly focus on a single simulation scale, lack the consideration of the grain boundary misorientation angle (GBMA) characteristic and fail to describe the coupled elastic–plastic damage behavior between grains and GBs accurately. To describe the influence mechanism of GB on the mechanical behavior of materials accurately, a GBMA-considered multi-scale modeling method for polycrystalline materials is proposed in this paper. The method is based on molecular dynamics (MD), the crystal plasticity finite element method and the cohesive zone model, which considers the GBMA information at grain and atomic scales comprehensively. Firstly, a GB geometric model containing GBMA characteristic is generated at grain scale through EBSD information. Then the GB cohesive parameters are obtained at the atomic scale by MD simulation. Finally, some experiments are performed for verification, which indicates the high accuracy of the proposed method. Furthermore, three models with the same geometric shape and different grain orientation and GBMA are established to study the influence of GBMA on the mechanical properties of polycrystalline materials. [ABSTRACT FROM AUTHOR]