First-principles study of point defects under varied chemical potentials in Li 4BN 3H 10

David E. Farrell*, C. Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


We have employed density functional theory calculations to determine the formation energy for a number of neutral and charged point defects in the mixed anion hydrogen storage compound Li 4BN 3H 10, under a variety of chemical potentials, to investigate the possible role of point defects in hydrogen desorption. We discuss the determination of chemical potentials based on four-phase equilibria that arise from the temperature-dependent decomposition reactions. Our results indicate the following: (1) Neutral NH vacancies are nearly always the lowest-energy defect and have a small positive formation energy up to the experimental hydrogen desorption temperature. (2) The cases where NH vacancies are not the lowest energy correspond to unstable four-phase equilibria. (3) Separated pairs of oppositely charged defects are always higher energy than the analogous combined neutral defect.

Original languageEnglish (US)
Article number174102
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number17
StatePublished - May 1 2012

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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