Theoretical Prediction of Grain Boundary Segregation Using Nano-Polycrystalline Grain Boundary Model

The importance of controlling grain boundary (GB) segregation is increasing, especially with the strengthening steel nowadays. In this study, a theoretical prediction method for amount GB solute element in polycrystals established. This entails development nano-polycrystalline model simulating GBs polycrystals, and energy comprehensively calculated all atomic sites constituting by using an interatomic potential. From obtained energies, at each site determined. Subsequently, classified based on its distance from center averaged to determine profile that center. By applying P bcc-Fe comparing results experimental findings, it determined can deliver excellent accuracies.