| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Structure-Property Relationships in Molecular Crystal Deformation
|
| Presentation Title |
From Atoms to Constituent Models for Energetic Molecular Crystals |
| Author(s) |
Mitchell Wood |
| On-Site Speaker (Planned) |
Mitchell Wood |
| Abstract Scope |
The cyclic process of converting mechanical energy into rapidly expanding chemical reaction products underpins the detonation process in energetic solids. Resolving the shock to detonation transition necessitates predictions starting with the molecular scale and ending at a representative volume of the microstructure. The present work aims to implement high-fidelity material strength and burn models into continuum hydrodynamics codes that are constrained by both experiments and first-principles simulations. Advances in data-driven methods will be highlighted that bridge density functional theory and classical molecular dynamics for any material of interest, even for states in high compression. Progressing up the scales, large scale reactive MD simulations provide the training data to optimize a family of strain-rate dependent strength models. Comparisons of accuracy and computational cost of these strength models will be discussed. Future directions about accelerating this multi-scale framework will be addressed where validation with experimental characterization can be seamlessly integrated. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Mechanical Properties, |