FEM-MD coupling method is proposed for the evaluation of the strength properties of structural steels. It is important to investigate the stress distribution by considering the microscopic heterogeneity and deformation near the grain boundary for clarification of the mechanism of fracture and the material design. FEM-MD coupling method is used to estimate the stress distribution. Especially, the influence of microstructure of steel on strength properties is investigated by estimating the difference of stress distributions caused by different distributions of the grain shape, such as grain diameter, aspect ratio and grain orientation.

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