The electronic structure of FCC Fe containing N and C impurities

Gavriljuk, V.G.; Kucherenko, Yu.; Moravetski, V.I.; Надутов, В. М.; Sheludchenko, L.M.

doi:10.1016/0022-3697(94)90197-x

Cited by 9 publications

(3 citation statements)

References 11 publications

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“…The carbon solubility in the interstitial fcc Fe-C alloy (austenite) reaches up to 10 at.%, while in bcc Fe-C (ferrite) it is less than 0.1 at.% and higher carbon content is observed in bodycentered tetragonal (bct) Fe-C alloy (martensite) instead of the cubic one [33]. As distinct from the Fe and Fe-Mn phases, few theoretical studies are available for the Fe-C and Fe-Mn-C alloys [34][35][36][37][38][39][40], and their phase stability and magnetism are not well established. The observed anomalies in magnetic susceptibility indicate the occurrence of inhomogeneous ferromagnetic and spin-glass-like regions in fcc Fe-Mn-C alloys [41].…”

Section: Introductionmentioning

confidence: 99%

Magnetism in bcc and fcc Fe with carbon and manganese

Medvedeva¹,

Aken²,

Medvedeva³

2010

J. Phys.: Condens. Matter

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Density functional theory calculations were performed to study the structure and magnetic properties of bcc (α) and fcc (γ) Fe with 3 at.% carbon and manganese impurities. We find that all bcc-based Fe, Fe-C and Fe-Mn-C phases exhibit a ferromagnetic (FM) ground state, while the antiferromagnetic double-layer (AFMD) state is lowest in energy within the collinear spin approach in fcc Fe, Fe-C and Fe-Mn-C phases. However, the carbon and manganese impurities affect the local magnetic interactions significantly. The states with opposite manganese magnetic moments are quasi-degenerate in bcc Fe-Mn alloy, whereas octa-site carbon stabilizes ferromagnetic coupling of the nearest manganese atom with the Fe host. We demonstrate that the antiferromagnetic (AFM) fcc Fe-C and Fe-Mn-C alloys are intrinsically inhomogeneous magnetic systems. Carbon frustrates the local magnetic order by reorientation of magnetic moments of the nearest Mn and Fe atoms, and favors their ferromagnetic coupling. The competition between ferromagnetic and antiferromagnetic Fe-Fe and Fe-Mn interactions and the local magnetovolume instability near carbon may give rise to the spin-glass-like regions observed in austenitic Fe-Mn-C alloys.

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Section: Introductionmentioning

confidence: 99%

Magnetism in bcc and fcc Fe with carbon and manganese

Medvedeva¹,

Aken²,

Medvedeva³

2010

J. Phys.: Condens. Matter

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“…The metal-impurity interaction is limited by the local environment. The electron states localised on the second Fe neighbour are weakly influenced by the impurity [5].…”

Section: Introductionmentioning

confidence: 99%

The C–C pair in the vicinity of a bcc Fe bulk vacancy: electronic structure and bonding

Simonetti

Pronsato²,

Brizuela

et al. 2007

Physica Status Solidi (b)

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PACS 61.72. Ji, 71.15.Mb, 71.20.Be, 71.55.Ak C -Fe and C -C interactions near a bcc Fe vacancy were analysed using DFT calculations. A cell containing 14 atoms was used to simulate the local environment of the Fe vacancy. Carbon atoms were positioned in their local energy minimum configurations. The most stable positions for the C atoms in the vacancy region were found at about 1.23 Å from the vacancy centre and near the first nearest-neighbour octahedral sites. Changes in the electronic structure of Fe atoms near a vacancy were analysed. Fe -Fe bonds surrounding the vacancy weaken their bond when the C atoms are present. This bond weakening is a consequence of C -Fe bond formation. The Fe -C interactions occur mainly via Fe 4s orbitals with a lesser participation of Fe 3p orbitals. There is an electron transfer to the C atoms from their Fe nearest neighbours.

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“…Below its solubility limit, the presence of even a very small amount of these impurities in interstitial positions (a few tens of ppm), can have a drastic influence on the steel properties, as they build strong interactions with the lattice defects present in the steel [21][22][23][24][25]. It is well known that the interaction of C with dislocations and/or substitutional atoms has important effects on the yield stress and the subsequent mechanical properties of the materials [26].…”

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confidence: 99%

The effect of carbon on the electronic structure of FeNi alloys with a stacking fault

Jasen

Gonzalez

González

et al. 2008

Physica Status Solidi (b)

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The bonding of C to Fe and Ni in Fe50Ni50(L10) alloy with a stacking fault (SF) is analyzed using density functional calculations (DFT). The changes in the electronic structure of the bulk alloy upon SF introduction and after C absorption is addressed. C locates in an octahedral site with Ni atoms in its base and capped with Fe atoms. The Fe–Ni and Ni–Ni bonding decrease while the Fe–Fe bonding increases when the SF is introduced. The effect of C is to reduce the Fe–Ni and Ni–Ni overlap population (OP) up to 75% of its original value, while the Fe–Fe OP only changes by 3.6%. Both Fe and Ni bond to C atom at a distance of 1.80 Å, which is close to that in Fe and Ni carbides metallic, clusters or C as a impurity at grain boundaries or dislocations. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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The electronic structure of FCC Fe containing N and C impurities

Cited by 9 publications

References 11 publications

Magnetism in bcc and fcc Fe with carbon and manganese

Magnetism in bcc and fcc Fe with carbon and manganese

The C–C pair in the vicinity of a bcc Fe bulk vacancy: electronic structure and bonding

The effect of carbon on the electronic structure of FeNi alloys with a stacking fault

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