| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Real Time Imaging
|
| Presentation Title |
Phase Evolution in Water at High Pressures from XRD and Raman Spectroscopy: A Combined MD Simulation and Experimental Investigation |
| Author(s) |
Ali K. Shargh, Shanti Deemyad, Niaz Abdolrahim, Saveez Saffarian |
| On-Site Speaker (Planned) |
Ali K. Shargh |
| Abstract Scope |
Amorphization of water at low-temperature is an important tool that is used for preserving the integrity of biological molecules in electron microscopy studies. However, low-temperature condition required for this bio-crystallography places significant technical limitations. Interestingly, recent high-pressure Raman studies have demonstrated the evidence of an amorphous phase that is formed at room temperature while later XRD studies disprove it and detect crystalline phase. We use MD simulations in correlation with experiments to explain the reasoning behind such inconsistencies based on coexistence of crystalline and amorphous phases. Our results show that phase fraction and interface density of coexistent system play key roles in traceability of each constituent phase in XRD and Raman. We further reveal that the presence of crystalline phase is well reflected in XRD independent of the microstructure of coexistent system while Raman is able to detect the crystalline constituent only if the interface density remains below a threshold. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Characterization, Modeling and Simulation, Other |