The Na-H system: From first-principles calculations to thermodynamic modeling

Caian Qiu, Susanne M. Opalka*, Gregory B Olson, Donald L. Anton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


The Na-H system thermodynamic properties were assessed using Gibbs free energy model parameters obtained from best fit optimizations to combined experimental and first-principles predicted data. The first-principles finite temperature thermodynamic property predictions, based upon density functional theory ground state minimizations and direct method lattice dynamics, were used to supplement the Na-H dataset wherever experimental information was unavailable or unattainable. The predictions proved to be important for extending the evaluation of the heat capacity of the stable NaH phase to cover the complete 0-2000 K temperature range. The predicted thermodynamic properties of the hypothetical NaH3 end-member representing complete interstitial H substitution in solid body-centered cubic Na, provided a physical basis for modeling H dissolution in the Na lattice. The modeling also showed satisfactory agreement with experimental measurements of NaH enthalpies of formation, NaH decomposition pressures, and H solubility in liquid Na.

Original languageEnglish (US)
Pages (from-to)845-853
Number of pages9
JournalInternational Journal of Materials Research
Issue number6
StatePublished - Jun 1 2006


  • Density functional theory
  • Direct method lattice dynamics
  • First-principles
  • Phase diagram
  • Thermodynamics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Metals and Alloys
  • Materials Chemistry


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