About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Structural transition of MgO grain boundary induced by impurities |
| Author(s) |
Qian Chen, Mitsuhiro Saito, Kazuaki Kawahara, Kazutoshi Inoue, Atsutomo Nakamura, Yuichi Ikuhara |
| On-Site Speaker (Planned) |
Qian Chen |
| Abstract Scope |
Grain boundaries (GBs) exhibit distinct properties from those of bulk crystals and are often used to tailor material properties. Notably, the unique one-dimensional structure of GB cores can be engineered into quantum wires through elemental doping, which frequently accompanies a structural transition at the GB. Therefore, it is important to identify the atomic structure of GB cores to elucidate their effect on functional properties.
Nd-doped Σ13 GBs in MgO were investigated by scanning transmission electron microscopy. Atomic-scale observations revealed that there were few structural unit types near the GB. Subsequently, stable and metastable GB core structures of pristine MgO were identified through the implementation of simulated annealing technique in classical molecular dynamics simulations. Based on these structures, the first-principles calculations were performed to determine the favored segregation site of Nd. This study contributes to a comprehensive understanding of the mechanism of GB structural transition induced by impurity doping. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Characterization, Computational Materials Science & Engineering, Electronic Materials |