| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage 2024
|
| Presentation Title |
Multi-principal Element Alloy Hydrides |
| Author(s) |
Prashant Singh, Weiyi Xia, Gaoyuan Ouyang, Tyler Del Rose, Ihor Hlova, Matthew J. Kramer, Duane D. Johnson, Cai-Zhuang Wang |
| On-Site Speaker (Planned) |
Prashant Singh |
| Abstract Scope |
Multi-principal element alloys (MPEAs) have demonstrated remarkable potential for hydrogen-storage applications. Yet, a fundamental understanding of hydrogenation at the atomic level is still lacking. We combined first-principles theory, machine learning, and experiments to address the role of hydrogen on element-specific solution energies, chemical interactions, diffusion pathways, and mechanical behavior. We also discuss the change in key electronic features on hydrogen additions and its critical concentration that drive phase transformation in BCC Mo-Ti and FCC Pd-Rh-V MPEAs. Our calculations show that thermodynamically stable hydrides exhibit comparable strength-ductility to parent MPEAs. We find that hydrogen-storage capacity can be controlled by key features like electronic structure, stability of the interstitial hydride, and solute-matrix interactions. Our results offer a new design approach for improved hydrogen-storage materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Energy Conversion and Storage |