Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations

• Published in: Journal of Materials Research
• Main Authors: Ramasubramaniam, A., Itakura, M., Ortiz, M., Carter, E. A.
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: Materials Research Society 2008
• Subjects: Arctic
• Online Access: https://doi.org/10.1557/JMR.2008.0340

We present an off-lattice, on-the-fly kinetic Monte Carlo (KMC) model for simulating stress-assisted diffusion and trapping of hydrogen by crystalline defects in iron. Given an embedded atom (EAM) potential as input, energy barriers for diffusion are ascertained on the fly from the local environments of H atoms. To reduce computational cost, on-the-fly calculations are supplemented with precomputed strain-dependent energy barriers in defect-free parts of the crystal. These precomputed barriers, obtained with high-accuracy density functional theory calculations, are used to ascertain the veracity of the EAM barriers and correct them when necessary. Examples of bulk diffusion in crystals containing a screw dipole and vacancies are presented. Effective diffusivities obtained from KMC simulations are found to be in good agreement with theory. Our model provides an avenue for simulating the interaction of hydrogen with cracks, dislocations, grain boundaries, and other lattice defects, over extended time scales, albeit at atomistic length scales. © 2008, Materials Research Society. (Received 25 February 2008; accepted 2 July 2008) We thank Prof. Weinan E for useful discussions. Computational resources were provided by the Arctic Region Supercomputing Center and the Maui High Performance Computing center. This work was supported by a grant from the Office of Naval Research (awarded to E.A.C.). Published - RAMjmr08.pdf