Uncertainty-quantified $J$-integral computation for quasicontinuum and finite element methods

Abstract

The $J$-integral is a fundamental concept in fracture mechanics, quantifying the energy release rate that drives crack propagation. While extensively implemented in finite element (FE) codes and adapted for atomistic calculations, its application within multiscale frameworks bridging atomistic and continuum formulations remains unexplored. This work presents a rigorous implementation and validation of the $J$-integral within the three-dimensional quasicontinuum (QC3D) method, computed under plane strain assumptions, using continuum fields (stress, strain energy density) derived from the interatomic potential via the Cauchy-Born rule. The implementation is validated against linear elastic fracture mechanics (LEFM) theory and the virtual crack extension (VCE) method across three regimes: (1) small-strain linear elasticity, with a prescribed anisotropic $K$-field displacement applied throughout; (2) the same field evaluated through the nonlinear Cauchy-Born constitutive relation, without atomic relaxation; and (3) the same relation with atomic relaxation enabled, allowing the crack-tip region to equilibrate. Excellent agreement is shown throughout. We further introduce a Markov chain Monte Carlo framework to statistically quantify the uncertainty of $J$-integral results for a given mesh and integration domain, applicable to conventional FE methods as well. Predictive capability is demonstrated via a QC3D simulation of a three-point bending test of silicon, where the computed critical energy release rate agrees closely with the Griffith criterion. This work establishes a reliable framework for evaluating crack driving forces in multiscale fracture simulations with quantified uncertainty, enabling large-scale fracture simulations while resolving atomistic mechanisms at the crack tip.