Effects of Cr, Mn on the cohesion of the γ-iron grain boundary

Abstract The effect of alloying elements Cr and Mn on the cohesion of the γ-iron Σ11[1 1 0]/(11 3 ) grain boundary (GB) is investigated based on the thermodynamic model of Rice–Wang by using the first-principles density functional theory. The electronic properties are studied for Cr/Fe and Mn/Fe systems. In these systems, the chemical effect of Cr and Mn is in favor of enhancing the cohesion of the grain boundary due to the anisotropic bonding which weakens the bonds in the grain boundary plane, but strengthens those in planes perpendicular to the grain boundary. However, the structural relaxation effect is detrimental to the cohesion of the grain boundary. After synthesizing these two effects, Cr can act as a cohesion enhancer and Mn is an embrittler.