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

S. Shang; A. J. Böttger

doi:10.1016/j.actamat.2004.09.009

A combined cluster variation method and ab initio approach to the γ-Fe[N]/γ-Fe₄N_1-x phase equilibrium

S. Shang, A. J. Böttger

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

53 Scopus citations

Abstract

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-Fe₄N_1-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 language	English (US)
Pages (from-to)	255-264
Number of pages	10
Journal	Acta Materialia
Volume	53
Issue number	2
DOIs	https://doi.org/10.1016/j.actamat.2004.09.009
State	Published - 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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10.1016/j.actamat.2004.09.009

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

abstract = "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 DebyeGr{\"u}neisen 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.",

author = "S. Shang and B{\"o}ttger, {A. J.}",

note = "Funding Information: The authors gratefully acknowledge the Foundation for Fundamental Research of Matter (FOM) and the Netherlands Institute of Metals Research (NIMR) for their financial support. This work was also sponsored by the National Computing Facilities Foundation (NCF) for the use of supercomputer facilities. ",

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AU - Shang, S.

AU - Böttger, A. J.

N1 - Funding Information: The authors gratefully acknowledge the Foundation for Fundamental Research of Matter (FOM) and the Netherlands Institute of Metals Research (NIMR) for their financial support. This work was also sponsored by the National Computing Facilities Foundation (NCF) for the use of supercomputer facilities.

PY - 2005/1/10

Y1 - 2005/1/10

N2 - 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.

AB - 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.

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A combined cluster variation method and ab initio approach to the γ-Fe[N]/γ-Fe₄N_1-x phase equilibrium

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