Hydrogen embrittlement of grain boundaries in nickel: an atomistic study

Abstract The chemomechanical degradation of metals by hydrogen is widely observed, but not clearly understood at the atomic scale. Here we report an atomistic study of hydrogen embrittlement of grain boundaries in nickel. All the possible interstitial hydrogen sites at a given grain boundary are identified by a powerful geometrical approach of division of grain boundary via polyhedral packing units of atoms. Hydrogen segregation energies are calculated at these interstitial sites to feed into the Rice–Wang thermodynamic theory of interfacial embrittlement. The hydrogen embrittlement effects are quantitatively evaluated in terms of the reduction of work of separation for hydrogen-segregated grain boundaries. We study both the fast and slow separation limits corresponding to grain boundary fracture at fixed hydrogen concentration and fixed hydrogen chemical potential, respectively. We further analyze the influences of local electron densities on hydrogen adsorption energies, thereby gaining insights into the physical limits of hydrogen embrittlement of grain boundaries.