Atomistic simulation of the effect of the dissolution and adsorption of hydrogen atoms on the fracture of α-Fe single crystal under tensile load

Zheng Wang, Xiaoming Shi, Xu Sheng Yang, Wangqiang He, San Qiang Shi, Xingqiao Ma

Research output: Journal article publicationJournal articleAcademic researchpeer-review

3 Citations (Scopus)


The local hydrogen distribution has significant influences on hydrogen embrittlement. In this work, mode-I fractures of (010)[100] pre-cracked α-Fe single crystal containing dissolved and absorbed hydrogen atoms are simulated by molecular dynamics and the time-stamped force-bias Monte Carlo methods. Statistics show that when located near the {112} plane, hydrogen atoms accelerate cleavage fracture and suppress the slip of {112}<111>; when located on the {110} plane, they promote martensite transformation and increase {110}<111> slip. Most adsorbed hydrogen atoms are concentrated near the inside of the crack surface and suppress fracture early by stress relaxation; therein concentrates stresses inside the matrix, and causes microvoid-coalescence fracture.

Original languageEnglish
Pages (from-to)1347-1361
Number of pages15
JournalInternational Journal of Hydrogen Energy
Issue number1
Publication statusPublished - 1 Jan 2021


  • Atomistic simulation
  • Hydrogen embrittlement
  • Martensitic transformation
  • Statistics of hydrogen distribution
  • α-Fe single Crystal

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology

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