Grain boundaries (GBs) are common defects in crystalline materials and especially play a major role in determining physical, mechanical, electrical, and chemical properties in nanomaterials. GB connectivity, which is strongly correlated with segregation of solute atoms at grain boundaries, and grain boundaries structure have a significant influence on these properties.
In this paper, the quasiparticle approach  has been applied to study the evolution of grain boundaries structure with temperature as well as the segregation of interstitial solute atoms at GBs in bcc Fe. The simulation results are compared with atom probe data and HRTEM images.
 Lavrskyi, M., et al., npj Computational Materials, 2, 15013