| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Structure-Property Relationships in Molecular Crystal Deformation
|
| Presentation Title |
Crystal structure prediction of energetic materials using Genarris and GAtor |
| Author(s) |
Noa Marom |
| On-Site Speaker (Planned) |
Noa Marom |
| Abstract Scope |
Like many molecular crystals, energetic materials (EMs) often exhibit polymorphism, which may affect their properties and performance. Computational crystal structure prediction can help EM development by anticipating possible polymorphic transformations and proposing putative structures to help interpret powder X-ray diffraction experiments. In this talk I will discuss the Genarris [Comput. Phys. Commun. 250, 107170 (2020)] random structure generator and the GAtor genetic algorithm (GA) [J. Chem. Theory Comput. 14, 2246 (2018)] for molecular crystal structure prediction and demonstrate their applications to EMs [CrystEngComm 23, 6023 (2021); Crystal Growth & Design 23, 6275 (2023)]. In addition, I will discuss the accuracy of dispersion-inclusive density functional theory (DFT) for EMs [J. Chem. Theory Comput. 18, 4456 (2022)]. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |