About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Chemistry and Physics of Interfaces
|
Presentation Title |
Multiscale Simulations of Grain Boundary Segregation of Hydrogen and Its Impacts on Grain Boundary Dynamics |
Author(s) |
Younggil Song, Longsheng Feng, Wonseok Jeong, ShinYoung Kang, Kyoung Eun Kweon, Tae Wook Heo |
On-Site Speaker (Planned) |
Younggil Song |
Abstract Scope |
Understanding hydrogen effects is important for managing and operating structural or functional metals under hydrogen environment. Since hydrogen absorption and diffusion are highly sensitive to a local temperature and usually coupled within complex microstructures, it is challenging to isolate key factors controlling overall hydrogen uptake kinetics. In this talk, we present our effort on modeling of hydrogen dynamics near an evolving grain boundary (GB) with nonuniform temperature profiles. We used DFT calculations to generate training sets for developing a Machine-learning force field (MLFF) for Ti-H systems. Using the MLFF, we performed extensive atomistic simulations to characterize phase thermodynamics and diffusion kinetics of bulk and GBs at different temperatures. The derived parameters informed our phase-field model, allowing for investigating how GBs and their network interact with diffusing hydrogen in the presence of temperature gradients at the microstructure-level. Our multiscale simulation framework can provide guidance for designing microstructures for controlling hydrogen-metal interactions. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |