Application of Grain Boundary Segregation Prediction Using a Nano–Polycrystalline Grain Boundary Model to Transition Metal Solute Elements: Prediction of Grain Boundary Segregation of Mn and Cr in bcc–Fe Polycrystals

A prediction method for grain boundary segregation using a nano–polycrystalline grain boundary model is applied to the grain boundary segregation of Cr and Mn in bcc–Fe polycrystals for which experimental results exist, and the validity of the prediction method is verified. In this prediction method, focusing on the fact that the atomic structure of grain boundaries is almost independent of grain size, grain boundaries of polycrystals with grain sizes of the order of micrometers are modeled as grain boundaries of nano–polycrystals, for which structural relaxation calculations by molecular dynamics calculations are possible. For this grain boundary model, the grain boundary segregation energy of each site is calculated exhaustively using the interatomic potential. In addition, the average amount of grain boundary segregation in the polycrystal is calculated from the obtained grain boundary segregation energy. With this prediction method, the average amounts of grain boundary segregation and segregation energies of Cr and Mn in bcc–Fe polycrystals can be calculated and compared with the experimental results. Calculated results for both elements reproduced the experimental results well, suggesting that this prediction method is also effective in predicting the grain boundary segregation of other solute elements. © 2021 The Japan Institute of Metals and Materials