| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Phase Transformations and Microstructural Evolution
|
| Presentation Title |
O-33 (Invited): HyMARC Multiscale Modeling Approaches for Investigating Thermodynamic and Kinetic Phase Behaviors of Metal Hydrides |
| Author(s) |
Tae Wook Heo, ShinYoung Kang, Xiaowang Zhou, Rongpei Shi, Brandon C. Wood |
| On-Site Speaker (Planned) |
Tae Wook Heo |
| Abstract Scope |
Solid-state hydrogen storage materials utilize metal-hydrogen interactions to store hydrogen by forming metal hydrides. The operating mechanisms involve concurrent surface reaction, hydrogen diffusion, and phase transformation. Essentially, these are collective dynamic processes of atomic/molecular species that determine the thermodynamics and kinetics of nano- or micro-level characteristics. Therefore, several modeling approaches that cover different length and time scales ought to be properly integrated for comprehensively exploring multiscale science of hydrogen storage mechanisms. In this presentation, we will introduce our integrated effort as part of the DOE Hydrogen Storage Materials—Advanced Research Consortium (HyMARC) towards the multiscale modeling for metal hydrides. We will discuss our development of an integrated framework that combines materials information from atomistic simulations and materials phenomena described by mesoscale models. In particular, representative case studies will be presented, including beyond-ideal thermodynamic modeling, effective mass transport/mechanical response modeling, and phase-field modeling of phase transformations of metal hydrides during (re/de)hydrogenation. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |