2007 NSTI Nanotechnology Conference and Trade Show - Nanotech 2007 - 10th Annual

Atomistic Simulation of Cracktip Failure Pathways in Fe and Fe Alloys

P.A. Gordon, T. Neeraj, Y. Li and M.J. Luton
ExxonMobil Research & Engineering, US

Fe, simulation, dislocation emission, transition states

This work employs transition pathway analysis to examine the activation barriers associated with failure of atomically sharp cracktips in Fe. The effect of structual and compositional heterogeneities are explored, as it is speculated that these factors may have a significant effect on the intrinsic toughness of steels. In particular, factors that alter the competition between brittle fracture and ductile blunting of cracktips can have an impact on the ductile to brittle transition temperature, a property that can limit material performance in a given application.

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