Etudes structurales de compose´s de type ce´mentite: Effet de l'hydroge`ne sur Fe3C suivi par diffraction neutronique. Spectrome´trie Mo¨ssbauer sur FeCo2B et Co3B dope´s au57Fe

Fruchart, D.; Chaudouet, P.; Fruchart, R.; Rouault, Alain; Sénateur, J.P.

doi:10.1016/0022-4596(84)90340-2

Cited by 76 publications

(41 citation statements)

References 12 publications

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“…24,[62][63][64][65][66] Furthermore, our calculated lattice parameters of Fe3C agree to within ±1% of FP-LAPW values. 36,40 As discussed in a recent publication, 49 we have observed a good agreement between calculated and measured (when available) Wyckoff positions: agreement to within two significant figures is obtained for all non-symmetry-constrained Wyckoff positions between our calculations and reported experimental data.…”

Section: A Equation Of State (Eos) Of Binary Of M 3 Cmentioning

confidence: 55%

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

Ghosh

2015

AIP Advances

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A comprehensive computational study of elastic properties of cementite (Fe3C) and its alloyed counterparts (M3C (M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W, Zr, Cr2FeC and CrFe2C) having the crystal structure of Fe3C is carried out employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy (GGA). Specifically, as a part of our systematic study of cohesive properties of solids and in the spirit of materials genome, following properties are calculated: (i) single-crystal elastic constants, Cij, of above M3Cs; (ii) anisotropies of bulk, Young’s and shear moduli, and Poisson’s ratio based on calculated Cijs, demonstrating their extreme anisotropies; (iii) isotropic (polycrystalline) elastic moduli (bulk, shear, Young’s moduli and Poisson’s ratio) of M3Cs by homogenization of calculated Cijs; and (iv) acoustic Debye temperature, θD, of M3Cs based on calculated Cijs. We provide a critical appraisal of available data of polycrystalline elastic properties of alloyed cementite. Calculated single crystal properties may be incorporated in anisotropic constitutive models to develop and test microstructure-processing-property-performance links in multi-phase materials where cementite is a constituent phase.

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Section: A Equation Of State (Eos) Of Binary Of M 3 Cmentioning

confidence: 55%

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

Ghosh

2015

AIP Advances

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“…Such variations in the lattice parameters were later reproduced [7][8][9], particularly on alloys containing elements such as Cr and Mn. Moreover, C-deficient cementite with characteristic lattice metrics was obtained by modest decarburizing of Fe 3 C powder by H 2 at low temperatures [10,11] or by rapidly quenching Fe-C alloys from the liquid state [12].…”

Section: Introductionmentioning

confidence: 99%

C-vacancy concentration in cementite, Fe3C1−, in equilibrium with α-Fe[C] and γ-Fe[C]

2015

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“…The effective Fe moments and the Curie temperature are of the same order of magnitude as in the binary compound Fe 3 C (Refs. [12][13][14] and the 3d magnetism is significantly delocalized when compared with a-Fe.…”

Section: Introductionmentioning

confidence: 94%

Enhanced iron magnetic moment in the ThFe11C2 intermetallic compound

Benea

Isnard

Minář

et al. 2011

Journal of Applied Physics

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Detailed theoretical investigations on the electronic and magnetic properties of the ThFe 11 C 2 compound have been performed using both the linear muffin-tin orbital and Korringa-Kohn-Rostocker methods of band structure calculation. The structure of the ThFe 11 C 2 compound has three inequivalent iron sites with different local environment. A strongly enhanced magnetic moment is observed on certain Fe positions, coexisting with much lower magnetic moments on other iron positions of the lattice. Band structure calculations indeed show that the Fe magnetic moments depend strongly on the local environment. The average Fe magnetic moment obtained from these calculations is in good agreement with the experimental average Fe moment obtained from magnetization measurements. The orbital contribution to the magnetic moment is found to be especially large on the Fe 4b position. Comparing calculated hyperfine fields with experimental results, it is found that the calculated and experimental hyperfine fields are correlated. However, similarly to the results reported before for elemental Fe, the magnitude of all calculated Fe hyperfine fields is about 25% smaller. The agreement with the Mössbauer measurements is improved by scaling the core polarization contribution and by estimating the orbital valence d-electrons contribution to the magnetic hyperfine fields using the local spin density approximation þ dynamical mean field theory calculated orbital moments.

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Etudes structurales de compose´s de type ce´mentite: Effet de l'hydroge`ne sur Fe3C suivi par diffraction neutronique. Spectrome´trie Mo¨ssbauer sur FeCo2B et Co3B dope´s au57Fe

Cited by 76 publications

References 12 publications

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

C-vacancy concentration in cementite, Fe3C1−, in equilibrium with α-Fe[C] and γ-Fe[C]

Enhanced iron magnetic moment in the ThFe11C2 intermetallic compound

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