Energetics and diffusion of hydrogen

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62 Scopus citations


We explore the energetics and migration of neutral hydrogen in (Formula presented) using ab initio density-functional calculations. From static minimizations (Formula presented) we have calculated the formation energy and the adiabatic potential-energy surface of hydrogen in bulk (Formula presented) Using our (Formula presented) results, we employ classical transition state theory to derive the temperature dependent diffusivity: (Formula presented) This result is in good agreement with our molecular-dynamic simulations at (Formula presented) and agrees reasonably with recent experiments.

Original languageEnglish (US)
Pages (from-to)4417-4420
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number7
StatePublished - 2000

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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