| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Density Functional Theory Study on the Phase Transformation Behaviors of Mg-Sc Shape Memory Alloys |
| Author(s) |
Hye-Hyun Ahn, Won-Seok Ko |
| On-Site Speaker (Planned) |
Hye-Hyun Ahn |
| Abstract Scope |
Lightweight shape memory alloys (SMAs), such as Mg-Sc, have attracted much attention owing to their lower density than traditional NiTi-based SMAs. However, its very low phase transition temperature limits practical application. Mg-Sc SMAs has been reported to exhibit the shape memory effect between random solid solution structures, such as the high-temperature stable austenite (BCC) and low-temperature stable martensite (orthorhombic or HCP). However, research on the structural ordering of these alloys remains limited, and there is a possibility that the phase transformation occurs between ordered intermetallic compounds with partial disordering of atoms in a particular sublattice (i.e., B2 austenite ↔ B19 martensite). To clarify this issue, density functional theory (DFT) calculations with special quasirandom structure (SQS) and additional harmonic approximation were used to examine the effect of ordering in phase transformation behaviors. This work provides fundamental insights into Mg-Sc SMAs research and new perspectives for designing lightweight SMAs. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Phase Transformations, Computational Materials Science & Engineering |