A first-principles study of Cr impurities in iron

Paduani, C.; Krause, João Carlos

doi:10.1590/s0103-97332006000700025

Cited by 5 publications

(2 citation statements)

References 25 publications

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“…[11,39] Pure Fe in its stable bcc phase has a magnetic moment of 2.13 µ B /atom, in agreement with previous theoretical and experimental data. [40,41] As %Fe decreases from 0.50 to 0.06, the Fe moments increases from 2.71 to 2.99 µ B /atom, also found previously. [14,42] Figure 1 shows phonon dispersions for Au 1−x Fe x along high-symmetry directions.…”

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confidence: 85%

Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

Kangsabanik¹,

Chouhan²,

Johnson³

et al. 2017

Phys. Rev. B

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Au-Fe alloys are of immense interest due to their biocompatibility, anomalous hall conductivity, and applications in various medical treatment. However, irrespective of the method of preparation, they often exhibit a high-level of disorder, with properties sensitive to the thermal or magnetic annealing temperatures. We calculate lattice dynamical properties of Au1−xFex alloys using density functional theory methods, where, being a multisite property, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a two fold approach: (1) an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic the homogeneously disordered alloy; and (2) a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x=0.19, which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x=0.19, suggesting a tendency for chemical unmixing, reflecting the onset of miscibility gap in the phase diagram. Our results match fairly well with reported data, wherever available.

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supporting

confidence: 85%

Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

Kangsabanik¹,

Chouhan²,

Johnson³

et al. 2017

Phys. Rev. B

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“…The alloys of Fe and Cr, doped by C, Ni and by other elements, are widely used as basic components for ferritic and martensitic steels. Substitutional alloys of Fe and Cr have attracted much attention of theory and experiment due to their rich magnetic properties characterized by local antiferromagnetism in the proximity of Cr atoms implanted into ferromagnetic iron [4,5,6,7]. Due to small differences between the atomic radii of iron and chromium, the modification of the substitutional alloy properties is limited to the local magnetic transformation due to local changes in the electronic orbital occupancies, without significant structural modifications.…”

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confidence: 99%

Interstitial Fe-Cr alloys: tuning of magnetism by nanoscale structural control and by implantation of nonmagnetic atoms

Pavlenko

Shcherbovskikh²,

Duriagina³

2012

Eur. Phys. J. Appl. Phys.

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Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Feα cell. We show that structural relaxation in such artificially engineered alloys leads to significant atomic displacements and results in the formation of novel highly stable configurations with parallel chains of octahedrically arranged Fe. The enhanced magnetic polarization in the low-symmetry metallic state of this type of alloys can be externally controlled by additional inclusion of nonmagnetic impurities like nitrogen. We discuss possible applications of generated interstitial alloys in spintronic devices and propose to consider them as a basis of novel durable types of stainless steels.

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Mechanical properties of bcc Fe-Cr alloys by first-principles simulations

Zhao

2011

Front. Phys.

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A first-principles study of Cr impurities in iron

Cited by 5 publications

References 25 publications

Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

Interstitial Fe-Cr alloys: tuning of magnetism by nanoscale structural control and by implantation of nonmagnetic atoms

Mechanical properties of bcc Fe-Cr alloys by first-principles simulations

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