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

Ramasubramaniam, A. and Itakura, M. and Ortiz, M. and Carter, E. A. (2008) Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations. Journal of Materials Research, 23 (10). pp. 2757-2773. ISSN 0884-2914. doi:10.1557/JMR.2008.0340.

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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.

Item Type:Article
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URLURL TypeDescription
Ortiz, M.0000-0001-5877-4824
Carter, E. A.0000-0001-7330-7554
Additional Information:© 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.).
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Office of Naval ResearchUNSPECIFIED
Issue or Number:10
Record Number:CaltechAUTHORS:RAMjmr08
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:12327
Deposited By: Archive Administrator
Deposited On:11 Nov 2008 20:08
Last Modified:08 Nov 2021 22:27

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