The Capriccio method as a versatile tool for quantifying the fracture properties of glassy materials under complex loading conditions with chemical specificity – dataset

This research direction focuses on the implementation support and methodology evaluation of the partitioned-domain Capriccio method, which couples atomistic molecular dynamics (MD) simulations with continuum finite element (FE) analysis. The primary objective is to overcome the length-scale and boundary-condition limitations of conventional MD while preserving chemical specificity during fracture analysis of glassy materials, specifically silica glass. The coupled multiscale framework is structured to model complex loading scenarios, including Mode I (tension, three-point, and four-point bending), Mode II (in-plane shear), and Mode III (out-of-plane shear) conditions. Guidance is provided for analyzing multiple physical criteria to identify the onset of crack propagation, utilizing parameters such as virial stress distributions, atomic pair interactions,

local kinetic energy/temperature variations, crack tip velocity, and crack opening displacement (COD). Through this multiscale approach, the framework enables the quantitative determination of critical stress intensity factors (KIc, KIIc, and KIIIc) under realistic experimental boundary conditions. The project development support emphasizes validating the coupling interface, ensuring energy conservation across the MD-FE boundary, and establishing robust criteria for crack initiation in amorphous brittle solids.

Message: Hi FE, I need help with “The Capriccio method as a versatile tool for quantifying the fracture properties of glassy materials under complex loading conditions with chemical specificity – dataset” in “Mechanical Engineering”