Misoriented grain boundaries vicinal to the (111)⟨11¯0⟩ twin in Nickel part II: thermodynamics of hydrogen segregation

Abstract

Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the 3 (1 1 1) 11 0 (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. Free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration. ARTICLE HISTORY

A machine learning approach to model solute grain boundary segregation

“…A practical limitation in going beyond the LM model is that calculating segregation energy distributions is challenging. Even today only very few studies explicitly consider these distributions, [13][14][15][16][17] all of which use empirical potentials. Quantum mechanical calculations of GB segregation, being computationally much more expensive, are even more restricted and only allow the computation of high-symmetry GBs with few unique sites.…”