Continuum Modeling Methods for Spacecraft Materials in Extreme Conditions

Spacecraft materials in low Earth orbit (LEO) face persistent exposure to harsh conditions, which drive surface erosion, defect accumulation, and progressive degradation of their properties. Because in-situ observation is impractical, predictive theory and simulation are essential. We introduce a methodology that uses the strengths of atomic scale density functional theory (DFT), nano- to micro-scale molecular dynamics (MD), and meso-scale finite-element analysis (FEA). To take advantage of this information, we have developed an integrated continuum modeling framework, SCACS (Simulator Collection for Atomic-to-Continuum Scales), which fuses Earth-based space-environment experiments with multiscale modeling to forecast environment-induced damage across metals, carbon-based amorphous systems, and polymers. We further develop “site-projected thermal conductivity” (SPTC), which assigns atom-resolved heat-carrying capacity and, via a graph-neural-network accelerator (SPTC-AI), scales to million-atom models. This pipeline yields anisotropic conductivity tensors at mesh vertices or cells, enabling realistic, direction-aware heat-flow predictions. The resulting methodology strengthens materials-by-design for spacecraft and generalizes to emerging material systems in other extreme environments.