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-iron based on density functional theoryRamasubramaniam, A.*; Itakura, Mitsuhiro; Carter, E. A.*
Physical Review B, 79(17), p.174101_1 - 174101_13, 2009/05
Times Cited Count：153 Percentile：96.8(Materials Science, Multidisciplinary)Hydrogen is known to degrade iron and steel drastically, while its mechanism remains unclear. To identify the mechanism, knowledge about the interaction between lattice defects and hydrogen is essential. The interaction is difficult to identify by experimental observation, and requires quantum calculations and molecular dynamics simulations. In the present work we have developed interatomic potential for hydrogen in BCC iron, based on extensive quantum calculations of various lattice defects. The potential is very efficient and reproduce the quantum results very well.
Ramasubramaniam, A.*; Itakura, Mitsuhiro; Ortiz, M.*; Carter, E. A.*
Journal of Materials Research, 23(10), p.2757 - 2773, 2008/10
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, which is supplemented by high-accuracy density functional theory calculations. 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.
