| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Phase Transformations and Microstructural Evolution
|
| Presentation Title |
Mesoscale Models for Investigating Solid-state Phase Transformations in Metal Hydrides for Hydrogen Storage |
| Author(s) |
Tae Wook Heo, Xiaowang Zhou, ShinYoung Kang, Rongpei Shi, Brandon C. Wood |
| On-Site Speaker (Planned) |
Tae Wook Heo |
| Abstract Scope |
Hydrogen storage mechanisms in metals are often operated by metal-to-hydride phase transformations. The phase transformations involve the complicated coupling of chemical/ physical processes, including surface/interfacial reaction, hydrogen diffusion, structural change, and large volume expansion. However, the lack of clear understanding of the associated processes and their impacts on storage reactions has hampered the acceleration of materials discovery and development for hydrogen storage. The mesoscale modeling framework can provide a unified platform for integrating necessary chemical and materials parameters, which enables systematic investigation of solid-state phase transformations. In this presentation, we discuss our recent efforts on the development of integrated mesoscale models that can directly incorporate parameters derived from predictive atomistic modeling approaches such as ab initio calculations and molecular dynamics simulations for solid-state hydrogen storage. Specifically, we demonstrate representative case studies for analyzing thermodynamic and kinetic impacts of phase transformations on (re/de)hydrogenation mechanisms, employing simple or complex metal hydrides. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |