Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory

Johnson, Donald F.; Jiang, De‐en; Carter, Emily A.

doi:10.1016/j.susc.2006.10.034

Cited by 35 publications

(31 citation statements)

References 37 publications

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“…For the local lattice relaxations, their results agree well with previous theoretical investigations [4,15,46]. For the interfacial energy between pure Fe and Cr, Johnson et al [29] (Table 1). These values are in good agreement with those reported by Johnson et al [29], especially if we take into account that in the present case the local relaxation around the interface has been omitted, and this effect is expected to be stronger for the more open (100) interface than for the (110) one.…”

supporting

confidence: 88%

“…For the composition dependence of the shape of the Cr-rich or Fe-rich precipitates in the decomposed Fe-Cr alloys, the interface energies along different orientations against composition are the key quantities. However, except pure Fe/Cr interfaces, which have been investigated because of their potential use in giant magnetoresistive and magnetooptical devices [29][30][31][32], research on the composition dependence of interfacial energy in Fe-Cr alloys has been very limited [33].…”

mentioning

confidence: 99%

“…Johnson et al [29] studied the relaxed Fe/Cr interface using spin-polarized density functional theory within the generalized-gradient approximation. For the local lattice relaxations, their results agree well with previous theoretical investigations [4,15,46].…”

mentioning

confidence: 99%

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Composition and orientation dependence of the interfacial energy in Fe–Cr stainless steel alloys

Johansson

et al. 2011

Physica Status Solidi (b)

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Using a first-principles quantum mechanical method, we calculated the (001) and (110) interfacial energies between the low temperature a and a 0 phases of Fe-Cr alloys as functions of chemical composition. We show that the interfacial energies and the interfacial energy anisotropy are highly composition dependent. In particular, the increasing interfacial energy anisotropy with decreasing compositional gap may induce different morphology of the decomposed phases for different compositions of the host alloys.

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confidence: 88%

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confidence: 99%

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Composition and orientation dependence of the interfacial energy in Fe–Cr stainless steel alloys

Johansson

et al. 2011

Physica Status Solidi (b)

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“…This frustration can be partly released by the development of a noncollinear magnetic configuration in the vicinity of the interface. The present TB prediction of the interfacial energy anisotropy in the collinear case with the AF state for Cr is also consistent with a previous DFT data evaluating the adhesion energies of the same abrupt (100) and (110) Fe/Cr interfaces [51]. On the other side, the energies seem to differ from the case with very few Fe and Cr layers, where residual interaction may exist between the two interfaces in the same simulation cell.…”

Section: B Fe/cr Interfacessupporting

confidence: 90%

Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model

Soulairol

Barreteau

2016

Phys. Rev. B

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Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a newly-developed TB model for Fe-Cr, where magnetism is treated beyond the usual collinear approcimation. A major advantage of this model consists in a rather simple fitting procedure. In particular, no specific properties of the binary system is explicitly required in the fitting database. The present model is proved to be accurate and highly transferable for electronic, magnetic and energetic properties of a large variety of structural and chemical environments: surfaces, interfaces, embedded clusters, and the whole compositional range of the binary alloy. The occurence of non-collinear magnetic configurations caused by magnetic frustrations is successfully predicted. The present TB approach can apply for other binary magnetic transition-metal alloys. It is expected to be particularly promissing if the size difference between the alloying elements is rather small and the electronic properties prevail.

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“…Surface properties are provided by the DFT modeling of an infinite slab while interface properties can be obtained by the DFT modeling of two joined slabs, one of them playing the role of the substrate. Most of the theoretical works on metallic interfaces have considered an infinite, and thus unstrained, model substrate [8,[12][13][14][15][16]. Accordingly, in a previous work [8], we have investigated, using DFT, the properties of the (001)Au/(001)Fe interface as a function of the number of deposited Au layers for an infinite and unstrained Fe substrate.…”

Section: Introductionmentioning

confidence: 99%

Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

et al. 2014

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The structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface are investigated as a function of the in-plane strain using density functional theory calculations for two different Au slab thicknesses: 2 and 8 monolayers. The structural and magnetic properties are analyzed by studying the interlayer distance in the direction perpendicular to the interface and the atomic magnetic moments of Fe atoms, as a function of the in-plane strain. The structural study evidences both the bulk elastic and surface and interface contributions. The atomic magnetic moments of Fe atoms are essentially dependent on their local environment (number and distance of the Fe first neighbors). Thermodynamic properties of the interface are investigated through the calculation of the interface energy and interface stress. These thermodynamic quantities are subsequently used in a simple model to evaluate the strain state of an ideal spherical symmetric Fe@Au core-shell nanoparticle. The surface elastic effects are found to be significant for nanoparticles of diameter smaller than ∼20 nm and predominant for diameters smaller than ∼2.3 nm. Interface elastic effects are weaker than surface elastic effects but can not be neglected for very small nanoparticles ( 1.9 nm) or for thin shells.

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Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory

Cited by 35 publications

References 37 publications

Composition and orientation dependence of the interfacial energy in Fe–Cr stainless steel alloys

Composition and orientation dependence of the interfacial energy in Fe–Cr stainless steel alloys

Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model

Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

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