| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Phase Transformations and Microstructural Evolution
|
| Presentation Title |
Pressure-induced phase transformations of CdTe via metadynamics simulation
|
| Author(s) |
Jonathan Cappola, Kun Luo, Qi An, Lin Li |
| On-Site Speaker (Planned) |
Jonathan Cappola |
| Abstract Scope |
At low temperatures and pressures below 5 GPa, CdTe transitions from zincblende to rocksalt through an intermediate cinnabar phase. This particular phase transformation pathway has been observed to be sensitive to loading conditions, such as temperature and the stroke direction in pressure cycling. A stability domain for the cinnabar phase has been previously established by experimental measurements, however, the transition mechanisms have yet to be directly investigated. The short time scale typical to atomistic simulations makes structural phase transitions notoriously difficult to observe. To alleviate this issue, this study leverages metadynamics simulations to investigate the structural phase transition mechanisms of CdTe at low pressures, as influenced by temperature, stroke direction, and hydrostaticity. Metadynamics employs a history-dependent bias potential which encourages a system to readily explore its free energy landscape and enables the transition over energy barriers otherwise impassible to atomistic simulations, facilitating the investigation of such structural phase transitions. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Electronic Materials, Modeling and Simulation, Phase Transformations |