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

YL Zhao and QH Song and HS Ji and WT Cai and ZQ Liu and YK Cai, MATERIALS & DESIGN, 221, 110998 (2022).

DOI: 10.1016/j.matdes.2022.110998

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 influ-ence 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 geomet-ric 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.(c) 2022 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (

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