First-Principles Investigation of Intergranular Fracture in Copper by Grain Boundary Segregation of Sulfur

Abstract

Grain boundary (GB) embrittlement by sulfur in fcc CuΣ5(012)[100] symmetrical tilt grain boundary (STGB) is simulated by first-principles calculations. The surface and grain boundary segregation energies are estimated by progressively placing solute atoms in the potential segregation sites in the boundaries. Based on the calculated segregation energies, the cohesive energy of the grain boundary is evaluated as a function of the sulfur atoms concentration. It is found that, when a two atomic layers’ concentration is attained, the cohesive energy is reduced by one order of magnitude compared to its value for the clean grain boundary.