| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Bulk Metallic Glasses XVIII
|
| Presentation Title |
Local Structure of the Al-RE Marginal Metallic Glasses Studied by Molecular Dynamics Simulation |
| Author(s) |
Doğuhan Sariturk, Tolga Han Ulucan, Yunus Kalay |
| On-Site Speaker (Planned) |
Doğuhan Sariturk |
| Abstract Scope |
Al-Rare Earth (RE) based alloys constitute an important class of the marginal glass-forming alloys, where the primary crystallization is accompanied by the presence of Al nanocrystals. Our previous studies on Al-based rare earth (Al-RE) metal alloys (RE: Sm, Tb) have shown that the phase selection hierarchy upon devitrification depends on the medium-range ordered structure present in the as-quenched state. In this study, atomic structures of binary Al-RE metal alloys (RE: Sm, Tb) are investigated using molecular dynamics (MD) simulations with Embedded Atom Method (EAM) potential to reveal the structural evolution in molten, undercooled and as-quenched states considering short- and medium-range orders. Applying the constructed potential, molecular dynamics simulations, short and medium-range order calculations, Voronoi Analyses, and Honeycutt-Anderson (HA) pair analysis were carried out to study in Al-RE systems. MD simulations were further compared with previous Reverse-Monte Carlo (RMC) simulations constrained by synchrotron-based XRD and EXAFS data. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, |