About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
DFT Study of the NiTi-X Systems for Shape Memory Alloys (SMAs) Design |
Author(s) |
Guillermo Vazquez Tovar, Sina Hossein Zadeh, Sayan Samanta, Axel Van de Walle, Raymundo Arróyave |
On-Site Speaker (Planned) |
Guillermo Vazquez Tovar |
Abstract Scope |
Ni-Ti based formulations of Shape Memory Alloys (SMAs) are of interest for actuator and energy harvesting applications albeit with shortcomings. Introduction of foreign elements to the alloy’s matrix has been proposed to lower operating temperatures and lower thermal hysteresis which may greatly benefit energy efficiency. Therefore, to assess and contribute to the understanding of higher order SMAs and the challenges they provide, a first-principles thermodynamic assessment of NiTi-X systems (where X = Hf,Cu) has been carried out. Here we construct a CALPHAD model from fitting to few electronic structure calculations on structures as per the SQS formalism over a composition grid. Results from the model and experimental observations are compared for the transformation temperature and hysteresis to unveil cheaper alloy design pathways for optimal thermal properties. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Phase Transformations, Modeling and Simulation |