Energetics and diffusion of hydrogen

Research output: Contribution to journalArticle

48 Scopus citations

Abstract

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
Volume61
Issue number7
DOIs
StatePublished - Jan 1 2000

    Fingerprint

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this