Understanding of hydrogen penetration into α-Fe plays an important role in revealing the mechanism of hydrogen embrittlement in Fe-based alloys. This work aims to investigate the penetration process of hydrogen into α-Fe by molecular dynamics simulation method, including how hydrogen changes from molecular to atomic form and how hydrogen atoms enter into the sub-surface. Potential energy difference and atom density are calculated to describe the characteristics of H-Fe interactions and to analysis the invasion process. The simulation results provide an atomic-scale insight into the hydrogen invasion process.

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