Phase-field crack analysis using estimated transition zone of crack by molecular dynamics simulation

Abstract

We calculate the parameter that governs the width of the transition zone by molecular dynamics (MD) simulation and use it in a phase-field crack (PFC) simulation with the mechanical properties of iron. First, a quantitative evaluation of intactness is conducted by examining the change in atomic conformation induced by crack propagation, whose numerical data are taken from the result of the MD simulation. The spatial distribution of the intactness is fitted to the same function as the damage parameter in the PFC model, namely, an exponential function, by the least-squares method. From this distribution, the transition zone parameter is estimated. The result of the PFC simulation using this newly determined transition zone parameter is discussed in terms of the crack path by comparison with the result of crack propagation analysis based on the MD simulation.

Prognosis methods of stress corrosion cracking under harsh environmental conditions

“…PFM extends the traditional fracture mechanics approach by incorporating the phase field concept, which describes the local damage and crack propagation as a continuous variable within the material domain. This allows for a more realistic representation of the crack geometry, including crack branching and tortuosity, and the ability to simulate crack nucleation and growth under different loading and environmental conditions [ 163 ]. Nguyen [ 164 , 165 ] proposes a new model to simulate anodic dissolution induced by stress corrosion fracture growth at the microstructural level.…”

An atomistic-continuum concurrent statistical coupling technique for amorphous materials using anchor points

“…Below, we derive the solutions in the FEM step using the explicit and implicit FEM anchor point definition strategies discussed in section 2.2.1. For the implicit strategy, the term in equation ( 6) is also appended in equation (4). We also derive the solution in the MD step.…”

“…While hierarchical multiscale coupling techniques that connect MD with FEM have been explored with much success to simulate complex material behaviour [1,2] including brittle fracture in crystalline materials using, for instance, a phase field approach [3,4], concurrent multiscale coupling methods are still in their nascency and the majority of the work has been theoretical, dealing with idealistic material systems. A comprehensive review of the fundamental classes of concurrent coupling methods is presented in [5].…”