About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Interstitial–Metal Interactions: The Outsized Role of Small Atoms
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| Presentation Title |
Interstitial Diffusion in Grain Boundaries |
| Author(s) |
Ian Winter, Norman Bartelt |
| On-Site Speaker (Planned) |
Ian Winter |
| Abstract Scope |
Short-circuit diffusion, accelerated diffusion occurring within defects of crystalline materials, is known to be generally valid at grain boundaries for substitutional species. However, interstitial diffusion presents a more complicated picture. While studies exist showing that interstitial grain boundary diffusivity is higher or the same compared to the bulk, experiments of Au and H in Si as well as computational studies of He in W indicate that interstitials move significantly slower within grain boundaries. Additionally, studies of H in Pd and Ni suggest that interstitial concentration, grain boundary misorientation and trapping energy play major roles in determining grain boundary diffusivity. Using classical molecular dynamics and density-functional theory, we consider the connection between grain boundary structure and interstitial diffusivity for a range of systems, identifying the important factors that influence the anisotropy of the diffusivity tensor in grain boundaries. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Thin Films and Interfaces, Modeling and Simulation |