| About this Abstract |
| Meeting |
TMS Specialty Congress 2025
|
| Symposium
|
The 7th International Congress on 3D Materials Science (3DMS 2025)
|
| Presentation Title |
A Polycrystal Generator for Large-Scale Atomistic Calculations |
| Author(s) |
Younggak Shin, Vichhika Moul, Keonwook Kang, Byeongchan Lee |
| On-Site Speaker (Planned) |
Byeongchan Lee |
| Abstract Scope |
Metals typically have a polycrystalline structure in which grain boundaries play a pivotal role in mechanical properties such as the yield strength, i.e. the Hall-Petch and the inverse Hall-Petch relationships. Atomistic calculations have been extensively used to understand these relationships, but now facing an unforeseen challenge: present atom-generation codes are serial codes, where the on-board memory limits the atomistic system size. In addition, reading and writing a file containing billions of atoms takes prohivitively long time in a serial I/O.
Here we present a polycrystal generator called PolyPal, which is a fully parallized code with virtually perfect scalability. The software has been tested up to 10 billion atoms, which takes only minutes to generate all the positions, and write them to files. We also highlight the key features in generating different textures and alignments of microsctures to mimic the experimental specimen fabracated in various processes. |
| Proceedings Inclusion? |
Undecided |