Multiscale Spall Modeling in Cu: MD, Parameter Optimization, and Hydrodynamics

This repository hosts the cross-scale dataset, input control scripts, analysis pipelines, and continuum validation codes for a grain-boundary-informed multiscale framework modeling impact-induced spallation in polycrystalline copper. The data maps a comprehensive three-stage computational workflow: (1) high-rate atomistic Molecular Dynamics (LAMMPS) triaxial tension histories across 24 distinct symmetric tilt and twist grain boundary configurations; (2) Particle Swarm Optimization (PSO) execution scripts and calibration curves isolating 5-dimensional non-linear Nucleation and Growth (NAG) failure constants; and (3) Lagrangian finite-difference hydrocode run logs implementing the modular Average Void Growth in Fluid Element (AVGFE) homogenization operator to simulate macroscale free-surface velocity and shock pullback profiles.