Computing the iron–nitrogen phase diagram at high pressure and high temperature

Alkhaldi, Hanof; Kroll, Peter

doi:10.1016/j.jallcom.2021.163533

Cited by 4 publications

(1 citation statement)

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“…[ 17 ] Afterward, cubic FeN was prepared by DC reactive sputtering, [ 18 ] which encouraged more researchers to search for Fe–N compounds with higher nitrogen content. A combination of density functional theory computations and thermodynamic calculations was provided to study the iron–nitrogen system for pressures up to 200 GPa and temperatures up to 4000 K. [ 19 ] Wessel et al [ 20 ] used a series of density‐functional electronic‐structure calculations and determined a cubic FeN 2 phase with bulk modulus of 192 GPa and magnetic moment of 1.68μ B per iron. Gupta et al [ 21 ] made a detailed analysis of the phonon dispersion curves to confirm the dynamical stability of cubic FeN 2 .…”

Section: Introductionmentioning

confidence: 99%

First‐Principles Calculations of Physical Properties and Stability of Orthorhombic FeN₂ under High Pressure

Tian

Zhang

2022

Physica Status Solidi (b)

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The physical properties and stability of orthorhombic FeN2 under high pressure remain an open question. The spin‐polarized first‐principles calculations within the generalized gradient approximation GGA + U functional are used to study the structural, elastic, electronic, magnetic properties and the stability of orthorhombic FeN2 under high pressure. The variations of the lattice constants and bond lengths as a function of pressure in the range 0–100 GPa are presented. The elastic constants, moduli, Poisson's ratio, elastic wave velocities, Debye temperature, and thermal expansion coefficient as a function of pressure in the range 0–100 GPa are also given. The high bulk modulus and low compression make it a promising high‐energy‐density material. FeN2 is both mechanically and dynamically stable in the studied pressure range. FeN2 is elastic anisotropic and its anisotropy increases with pressure. At pressure less than 45 GPa, the orthorhombic FeN2 is a magnetic metal, while at pressure increasing to 45 GPa, a nonmagnetic metal is obtained. When the pressure goes beyond 45 GPa, the outline of the density of states is similar, showing that the pressure has less effect on electronic properties. It is hoped that these results can provide reference for further researches.

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Section: Introductionmentioning

confidence: 99%

First‐Principles Calculations of Physical Properties and Stability of Orthorhombic FeN₂ under High Pressure

Tian

Zhang

2022

Physica Status Solidi (b)

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Thermodynamic description of high-pressure phase equilibria in the Fe–N system

Wetzel

Kriegel

Schimpf

et al. 2022

Journal of Alloys and Compounds

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Effect of Cu on Nitriding of α-Fe

Leineweber

Fischer

Kante

et al. 2022

Metals

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Nitriding of Fe-1 wt.% Cu and Fe-5 wt.% Cu alloys at 813 K leads to the formation of predominantly the γ′-iron nitride phase (γ′-Fe4N) when using nitriding conditions, which lead to pronounced formation of ε-iron nitride phase (ε-Fe3N1+x) upon nitriding of pure α-Fe. Energy dispersive X-ray analysis reveals that the developing γ′ can attain a Cu content corresponding to that of the base material. In contrast, tiny amounts of ε-nitride that eventually develop contain considerably less Cu. The microstructure implies that the formation of the ε-nitride requires long-range substitutional interdiffusion to achieve the Cu partitioning. These observations were interpreted in terms of a significantly higher solubility of Cu in the γ′ phase than in the ε phase, which is explainable by the phases’ crystal structures. The observations were rationalized in terms of schematic Fe–Cu–N phase diagrams valid for 813 K.

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Computing the iron–nitrogen phase diagram at high pressure and high temperature

Cited by 4 publications

References 54 publications

First‐Principles Calculations of Physical Properties and Stability of Orthorhombic FeN₂ under High Pressure

First‐Principles Calculations of Physical Properties and Stability of Orthorhombic FeN₂ under High Pressure

Thermodynamic description of high-pressure phase equilibria in the Fe–N system

Effect of Cu on Nitriding of α-Fe

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Computing the iron–nitrogen phase diagram at high pressure and high temperature

Cited by 4 publications

References 54 publications

First‐Principles Calculations of Physical Properties and Stability of Orthorhombic FeN2 under High Pressure

First‐Principles Calculations of Physical Properties and Stability of Orthorhombic FeN2 under High Pressure

Thermodynamic description of high-pressure phase equilibria in the Fe–N system

Effect of Cu on Nitriding of α-Fe

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Product

Resources

About

First‐Principles Calculations of Physical Properties and Stability of Orthorhombic FeN₂ under High Pressure

First‐Principles Calculations of Physical Properties and Stability of Orthorhombic FeN₂ under High Pressure