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Penetration of Hydrogen Into Alpha-Fe: A Molecular Dynamics Study

[+] Author Affiliations
Xiongying Li, Tiancheng Cui, Yongzhi Zhao, Jinyang Zheng, Ping Xu

Zhejiang University, Hangzhou, China

Paper No. PVP2017-66220, pp. V01BT01A047; 4 pages
  • ASME 2017 Pressure Vessels and Piping Conference
  • Volume 1B: Codes and Standards
  • Waikoloa, Hawaii, USA, July 16–20, 2017
  • Conference Sponsors: Pressure Vessels and Piping Division
  • ISBN: 978-0-7918-5791-5
  • Copyright © 2017 by ASME


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.

Copyright © 2017 by ASME



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