Extraordinary Response of H-Charged and H-Free Coherent Grain Boundaries in Nickel to Multiaxial Loading

Abstract

The cohesive strength of 3, v5, and v11 grain boundaries (GBs) in clean and hydrogen-segregated fcc nickel was systematically studied as a function of the superimposed transverse biaxial stresses using ab initio methods. The obtained results for H-free GBs revealed a quite different response of the coherent twinning boundary 3 to the applied transverse stresses in comparison to the other GB types. While the cohesive strength of 5 and 11 GBs increased with increasing level of tensile transverse stresses, the strength of 3 GB remained constant for any applied levels of transverse stresses. In the case of GBs with segregated hydrogen, the cohesive strength of 3 was distinctly reduced for all levels of transverse stresses, while the strength reduction of 5 and 11 GBs was significant only for a nearly isotropic (hydrostatic) triaxial loading. This extraordinary response explains a high susceptibility of 3 GBs to crack initiation, as recently reported in an experimental study. Moreover, a highly triaxial stress at the fronts of microcracks initiated at 3 boundaries caused a strength reduction of adjacent high-energy grain boundaries which thus became preferential sites for further crack propagation.The cohesive strength of 3, v5, and v11 grain boundaries (GBs) in clean and hydrogen-segregated fcc nickel was systematically studied as a function of the superimposed transverse biaxial stresses using ab initio methods. The obtained results for H-free GBs revealed a quite different response of the coherent twinning boundary 3 to the applied transverse stresses in comparison to the other GB types. While the cohesive strength of 5 and 11 GBs increased with increasing level of tensile transverse stresses, the strength of 3 GB remained constant for any applied levels of transverse stresses. In the case of GBs with segregated hydrogen, the cohesive strength of 3 was distinctly reduced for all levels of transverse stresses, while the strength reduction of 5 and 11 GBs was significant only for a nearly isotropic (hydrostatic) triaxial loading. This extraordinary response explains a high susceptibility of 3 GBs to crack initiation, as recently reported in an experimental study. Moreover, a highly triaxial stress at the fronts of microcracks initiated at 3 boundaries caused a strength reduction of adjacent high-energy grain boundaries which thus became preferential sites for further crack propagation.