Understanding the migration mechanism of hydrogen atom from the α-Fe matrix into nano-precipitates via DFT
Yuan Ma1, Shaojie Zhou1, Yang He1
1Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083, China. gaolei@ustb.edu.cn.
Abstract:
The service of high-strength steel suffers from the threat of hydrogen embrittlement and introducing nano-precipitates is an effective avenue to mitigate it. How hydrogen atoms migrate into nano-precipitates is an important question that needs to be clarified. In this study, NEB-based DFT calculations have clearly constructed the energy evolution profiles of the whole process for hydrogen atoms diffusing from α-Fe through the α-Fe/MC (M = V, Ti, Nb) coherent interfaces and finally into the nano-precipitates. The calculation results indicate that a hydrogen atom migrates with difficulty through the α-Fe/MC coherent interfaces and the diffusions in nano-precipitates follow two-step pathways. The C atom vacancy is easier to form in MC nano-precipitates. When introducing a C atom or metallic atom vacancy into the α-Fe/MC interface, the C atom vacancy is the hydrogen trapping site, while the metallic atom vacancy reduces the migration barrier. In addition, once a C atom or metallic atom vacancy is formed in the nano-precipitate, the vacancy will behave as an irreversible trapping site. Finally, electronic structure analyses and distortion energy calculations clearly reveal the effects of the local atomic environment on hydrogen diffusion from α-Fe into nano-precipitates.
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