期刊
MATERIALS SCIENCE AND TECHNOLOGY
卷 33, 期 13, 页码 1505-1514出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/02670836.2017.1310417
关键词
Simulation; kinetic Monte Carlo; hydrogen; diffusion; trapping; local equilibrium
资金
- European Commission under the Seventh Framework Programme [263335]
- Engineering and Physical Sciences Research Council under the HEmS programme grant [EP/L014742]
- Engineering and Physical Sciences Research Council [EP/L014742/1] Funding Source: researchfish
- EPSRC [EP/L014742/1] Funding Source: UKRI
Hydrogen diffusion and trapping in ferrite is evaluated by quantum mechanically informed kinetic Monte Carlo simulations in defective microstructures. We find that the lattice diffusivity is attenuated by two to four orders of magnitude due to the presence of dislocations. We also find that pipe diffusivity is vanishingly small along screw dislocations and demonstrate that dislocations do not provide fast diffusion pathways for hydrogen as is sometimes supposed. We make contact between our simulations and the predictions of Oriani's theory of effective diffusivity', and find that local equilibrium is maintained between lattice and trap sites. We also find that the predicted effective diffusivity is in agreement with our simulated results in cases where the distribution of traps is spatially homogeneous; in the trapping of hydrogen by dislocations where this condition is not met, the Oriani effective diffusivity is in agreement with the simulations to within a factor of two.
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