A combined cluster variation method and ab initio approach to the γ-Fe[N]/γ-Fe4N1-x phase equilibrium

S. Shang, A. J. Böttger

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A combination of ab initio and statistical thermodynamics, i.e., the cluster variation method (CVM), is applied to describe the FCC-based γ-Fe[N]/γ-Fe4N1-x phase equilibrium. The ab initio calculated internal energies of ordered compounds, using the fullpotential (linearized) augmented plane-wave plus the local orbital method including the magnetic contributions, are used to obtain a set of volume-dependent effective cluster interactions which parametrize the internal energy of FCC-based Fe-N alloys. The γ-Fe[N]/γ-Fe4N 1-x phase boundaries, the lattice parameters and the distribution of N atoms over the octahedral interstitial sites are calculated by applying the tetrahedron approximation. The vibrational contributions are also considered by using the DebyeGrüneisen model. The current calculations of the phase boundaries, the lattice parameters and the interstitial nitrogen distribution agree well with experimental data available in the literature.

Original languageEnglish (US)
Pages (from-to)255-264
Number of pages10
JournalActa Materialia
Issue number2
StatePublished - Jan 10 2005


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

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