Application of inverse Broyden'S method for computational analysis of hydrogen contribution to the near-neutral pH stress corrosion cracking

摘要

An Inverse Broyden's Method was applied in the context of a molecular statics approach for the analysis of the contribution of hydrogen to the near-neutral pH stress corrosion cracking. A 3D crystal structure was tested numerically. It is shown that the Inverse Broyden's Method provides a computationally efficient technique to evaluate the effect of hydrogen on the material degradation. Simulation results demonstrated that atoms of hydrogen placed near the crack tip produced a strong effect on deformation and crack propagation in bcc iron leading to a 15-20% loss in a residual strength of numerically tested samples.