Energetics and length scales of point defect and element segregation to grain boundaries in a-Fe

Quantifying how point defects and impurities interact with grain boundaries is important for understanding segregation of solute and impurity atoms in metals. The research objective herein is to understand the energetics of the interaction between point defects/impurities and grain boundaries in BCC Fe and quantify the associated uncertainties. Molecular statics simulations were used to sample a wide array of grain boundary sites and structures. The present results provide detailed information about the interaction energies of vacancies, self-interstitial atoms, and impurities with grain boundaries in iron. Our simulation results show a strong correlation between grain boundary character, local atomic structure, and the energetics of point defects/elements. Such studies provide insight into the process of grain boundary segregation and the structure of grain boundaries, which can lead to a better understanding of grain boundary properties and phenomena.