Generalization of first-principles thermodynamic model: Application to hexagonal close-packed ε-Fe3N

Morten B. Bakkedal, Shu- Li Shang, Zi-Kui Liu, Marcel A. J. Somers

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Abstract

A complete first-principles thermodynamic model was developed and applied to hexagonal close-packed structure ε-Fe3N. The electronic structure was calculated using density functional theory and the quasiharmonic phonon approximation to determine macroscopic thermodynamic properties at finite temperatures was generalized in terms of the partition function for any lattice of interest. Specially, thermal expansion of the hexagonal close-packed ε phase with two independent lattice parameters was studied by means of the present model and first-principles phonon calculations. The present predictions of thermal expansion of ε-Fe3N are in good agreement with experimental data.
Original languageEnglish
JournalComputational Materials Science
Volume117
Pages (from-to)83-89
ISSN0927-0256
DOIs
Publication statusPublished - 2016

Keywords

  • Equation of state
  • Fe3N
  • First-principles
  • Quasi-harmonic phonon
  • Thermodynamics

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