1 Shock and Vibration of Engineering Materials and Structures Key Laboratory of Sichuan Province, Mianyang 621000; 2 School of Civil Engineering and Architecture, Southwest University of Science and Technology, Mianyang 621000; 3 School of Mathematics, Southwest Jiaotong University, Chengdu 610031; 4 College of Architecture and Environment, Sichuan University, Chengdu 610065
Abstract: A multi-scale numerical model with five regions was proposed to simulate the deformation around crack tip and the crack propagation in alpha iron, and it carried out the coupling transmission of mechanism parameters among atomistic/meso/continuum scales. Region Ⅴ was at macro scale, in which FEM was applied on the plate with a side crack to obtain the dynamic numerical analysis. The stress intensity factor KI was obtained through the virtual crack closure technique (VCCT). Region Ⅳ surrounding the crack tip was at macro scale, which was connected to the macro scale model of region Ⅴ through the formula for stress intensity factor of the finite-width strip. Then the stress boundary condition of the meso scale fracture model of region Ⅳ was obtained and applied to get the displacement field in the region. Region Ⅰ embedded in region Ⅳ was a MD (Molecular dynamics) model, where the crack extension and the crack deformation mechanism such as the crack branching, stacking faults, and vacancies, are obtained through the MD calculation. Region Ⅱ and region Ⅲ acted as the transaction regions between the MD region Ⅰ and the continuous region Ⅳ. The FEM results supplied the loading condition to the MD region through region Ⅲ, while the MD results could amend the FE boundary condition recur to region Ⅱ. The dynamic coupling of mechanical parameters in atomic scale discrete region and in the continuous region was implemented.
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