Hydrogen diffusion in bulk MgB2

Yongli Wang*, Kyle Michel, C. Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


The diffusion of hydrogen in MgB2 is crucial to the kinetics of rehydrogenation of Mg(BH4)2. We report a comprehensive combination of first-principles calculations and Kinetic Monte Carlo Simulations to examine the energetics of diffusion of hydrogen atoms through bulk MgB2. From these calculations we find that diffusion is fast for the neutral interstitial hydrogen defect and that the overall migration barrier for hydrogen diffusion in MgB2 is 0.22 eV, showing that rapid diffusion of hydrogen is possible even at moderate temperatures. The interstitial hydrogen defect formation energy is around 0.8 eV at 0 K, indicating a low hydrogen solubility at moderate temperatures.

Original languageEnglish (US)
Pages (from-to)86-91
Number of pages6
JournalScripta Materialia
StatePublished - May 1 2016


  • Atomic diffusion
  • Hydrogen storage
  • Mg(BH) kinetics

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys


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