ECCOMAS 2024

Incorporating Molecular Dynamics Simulation into Phase-Field Fracture Modeling in Porous Materials

  • Newell, Pania (University of Utah)
  • He, Bang (Dassault Systemes)

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Heterogeneous porous structures, spanning multiple length scales from nano- to macro-levels, exist in both natural and engineered materials. Gaining a deep understanding of the mechanical and fracture behaviors of these structures requires a fundamental understanding of their diverse porosity levels and mechanical integrity. In this presentation, our primary focus is to investigate the mechanical responses in heterogeneous porous structures by emphasizing the impact of nano-pore morphology. Our investigative approach involves a multi-scale examination and integration of molecular dynamics simulations at the atomistic level combined with phase-field fracture techniques at the continuum level. This method allows us to extract crucial material properties from the nanoscale, considering variations in porosity, pore shapes, and their collective influence on the macroscopic mechanical and fracture responses of the overall porous structures. Several case studies will be presented to showcase the important role of nano-pore morphology in macroscopic fracture responses.