Multiscale Framework for First-Principles Informed Continuum Constitutive Models*

Resolving the shock to detonation transition necessitates predictions across many decades of length an time, 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.