About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Algorithm Development in Materials Science and Engineering
|
Presentation Title |
Symmetry Relation Database and Its Application to Ferroelectric Materials Discovery |
Author(s) |
Qiang Zhu, Byungkyun Kang, Kevin Parrish |
On-Site Speaker (Planned) |
Qiang Zhu |
Abstract Scope |
The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase transition at the atomic scale, we have implemented a numerical algorithm to automate the detection the symmetry relations between any two candidate crystal structures. Using this algorithm, we systematically screen all possible polar-nonpolar structure pairs from the entire Materials Project database and establish a database of ~4500 pairs that possess a close symmetry relation. These pairs can be connected through a continuous phase transition with small atomic displacements. From this database, we identify several new ferroelectric materials that have never been reported in the past. In addition to the screening of ferroelectric materials, the symmetry relation database may also be used for other areas, such as material structure prediction and new materials discovery and X-ray diffraction analysis. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Phase Transformations |