About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Stress-Dependent Hydrogen Diffusion at Coherent and Incoherent Sigma 3 Twin Boundaries in Nickel |
| Author(s) |
Jose Morales, Wenwu Xu |
| On-Site Speaker (Planned) |
Jose Morales |
| Abstract Scope |
Hydrogen diffusion along nickel twin boundaries depends strongly on boundary coherency, but how applied stress alters this transport remains unresolved. This poster uses molecular dynamics simulations to extend Ni-H Sigma 3 twin-boundary studies by comparing stress-dependent hydrogen kinetics in coherent twin boundaries (CTBs) and incoherent twin boundaries (ITBs). Atomistic Sigma 3[110] bicrystal models are loaded under tensile and compressive normal stress while dilute interstitial hydrogen is tracked near boundary regions. Direction-resolved mean-square displacement analysis is used to extract hydrogen diffusivity parallel to the boundary, along the tilt axis, and normal to the interface. The simulations test whether tensile stress opens incoherent boundary cores and enhances anisotropic diffusion, while compression suppresses local free volume and hydrogen mobility. By comparing CTB and ITB responses under matched loading, this work clarifies how mechanical stress couples boundary structure, hydrogen trapping, and diffusion in nickel. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Characterization |