First-principles determination of multicomponent hydride phase diagrams: Application to the Li-Mg-N-H system

Alireza R. Akbarzadeh*, Vidvuds Ozoliņš, Christopher Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticle

172 Scopus citations

Abstract

The first-principles calculations of total energies and vibrational free energies is used to define the multicomponent phase composition that maximize the hydrogen storage capacity in a given temperature and pressure. The method is applied to investigate the Li-Mg-N-H system for its suitability as a hydrogen storage material. The phase diagrams are determined by using grand-canonical Gibbs free energy for a system in contact with a gas-phase reservoir of hydrogen. The composition-temperature calculation results show that Li-Mg-N-H system exhibits stable compounds at temperatures below 130 K. The results also indicate that as a function of temperature, seven distinct reactions in the Li-Mg-N-H system exist, which involve a release of H2. The Li 2Mg(NH)2 phase is found to be very stable and very high temperatures are required to decompose this compound.

Original languageEnglish (US)
Pages (from-to)3233-3239
Number of pages7
JournalAdvanced Materials
Volume19
Issue number20
DOIs
StatePublished - Oct 19 2007

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

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