Dislocation nano-hydrides in nickel: Nucleation, evolution and effects on dislocation behaviors

Nano-hydrides have been predicted to precipitate at the core of edge dislocations in the Ni-H system, a mechanism that may promote hydrogen embrittlement. However, nano-hydride nucleation, growth, and effects on dislocation behavior have seldom been explored. This work combines molecular dynamics grand canonical Monte Carlo (MD-GCMC) simulations and continuum modeling to uncover a wide range of phenomena linked to dislocation nano-hydrides. Simulations reveal that nano-hydrides can be stabilized at dislocation cores with all character angles, including screw segments, due to the hydrostatic stresses around the cores of the Shockley partials. Nano-hydride nucleation takes place in these regions, and growth is dictated by the character angle θ of the perfect dislocation. The equilibrium stacking fault width d_eq varies dynamically to increase the local hydrostatic stress field and facilitate the formation of the nano-hydride, forming a constriction-like feature and leading to three distinct behaviors: d_eq decreases for θ > 30°, d_eq remains unchanged for θ = 30°, and d_eq increases for θ < 30°. Remote hydrostatic and Escaig stresses are also shown to influence the nucleation stage, implying stress concentrations such as those ahead of crack tips may facilitate nano-hydride precipitation. Moreover, we identify a new hydrogen-induced 60° dislocation reaction that emits a Shockley partial on a conjugate plane, with potential implications for twin nucleation. Testable predictions from this study are then used to reinterpret previous results from the literature. In conclusion, these findings provide a comprehensive framework to assess nano-hydride formation and evolution at dislocations in nickel and other face-centered cubic metals, with important implications to hydrogen embrittlement.. Authors: León-Cázares, Fernando Daniel [Sandia National Lab. (SNL-CA), Livermore, CA (United States)] (ORCID:0000000238286695); Zhou, Xiaowang [Sandia National Lab. (SNL-CA), Livermore, CA (United States)]; Alleman, Coleman [Sandia National Lab. (SNL-CA), Livermore, CA (United States)] (ORCID:0000000262272314); San Marchi, Chris William [Sandia National Lab. (SNL-CA), Livermore, CA (United States)] (ORCID:0000000208628607). DOE Contract: NA0003525. Subjects: Dislocations; Face-centered cubic crystals; Hydrides; Hydrogen embrittlement; Molecular dynamics