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By means of density functional theory, we investigate the effect of impurities on structural, electronic and mechanical properties on Nickel Σ5 grain boundary (GB) and its free surface, by studying the effect of 11 transition metal impurities and 8 light elements. The calculation of segregation energy, cohesive energy, formation energy, GB embrittling potency and theoretical tensile strength combined helps us to give accurate conclusions about the effect of these impurities and to compare them with the available experimental and theoretical results. We used the obtained results that are on “equal footing” to establish some correlations and trends. We also confirmed that sulfur and oxygen are the most embrittling elements in Nickel GB in accordance with established literature results and that transition metal elements have a general tendency to segregate to the grain boundaries in a moderate way. Unlike the studied light elements, these elements tend to strengthen the Ni grain boundaries, especially W and Te.

The Effect of Impurities in Nickel Grain Boundary: Density Functional Theory Study