Multiscale fracture modeling of amorphous materials: Bridging atomistic and continuum mechanical perspectives – dataset

This research project provides implementation support and methodology guidance for the multiscale fracture modeling of amorphous materials, bridging atomistic and continuum mechanical perspectives. The analysis utilizes a partitioned-domain coupling approach, specifically the Capriccio method, to link three-dimensional molecular dynamics (MD) simulations with surrounding finite element method (FEM) continuum domains. By focusing on amorphous structures such as silica glass and coarse-grained atactic polystyrene, the framework addresses the computational limitations of pure MD simulations while retaining molecular-level accuracy within the fracture process zone. The project development support focuses on structuring the derivation of fracture mechanical quantities from the coupled MD-FEM interface. Key aspects of the research direction include evaluating stress distributions, displacement

fields, and energy release rates across the overlapping handshake regions. Through systematic simulation design and validation against established continuum theories, this work assists researchers in understanding the transition of fracture mechanisms from discrete atomic bonds to macroscopic crack propagation. The resulting framework serves as a robust technical reference for evaluating brittle fracture in disordered solids, offering structured guidance for implementing multiscale mechanics in complex material systems.

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