The influence of carbon and nitrogen on the electronic structure and hyperfine interactions in face-centred-cubic iron-based alloys

Timoshevskii, A. N.; Timoshevskii, Vladimir; Yanchitsky, B. Z.

doi:10.1088/0953-8984/13/5/318

Cited by 22 publications

(16 citation statements)

References 24 publications

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“…Gavriljuk et al [28] defended a picture of the Fe-N austenite involving short range ordering. Finally, ab initio norm-conserving pseudopotential method calculations suggested short range ordering in Fe-N austenite and a more random solid solution for Fe-C [29].…”

Section: Resultsmentioning

confidence: 96%

Distribution of N Atoms in the fcc Fe-N Interstitial Solid Solution

et al. 2004

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Abstract. Monte Carlo simulations, analytical calculations and thermodynamic activity data have been combined in a study of the distribution of interstitial nitrogen atoms in the octahedral sites of the Pe-N solid solution. Two models are compared in the analysis of the Mossbauer spectra. Thermodynamic activity data are analyzed in terms of the quasichemical approximation to the statistical mechanics of interstitial solutions. The formation energies of the N-N pairs thus assessed are used as input in both Monte Carlo simulations and the quasichemical calculations. A significant discrepancy between Monte Carlo predictions and the Mossbauer results is detected. This striking effect becomes particularly important when the ordered structure model is applied in the analysis of Mossbauer data.

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Section: Resultsmentioning

confidence: 96%

Distribution of N Atoms in the fcc Fe-N Interstitial Solid Solution

et al. 2004

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“…To do this, a calculation of interatomic potentials was performed. We constructed 10 ordered structures with various distribution of nitrogen in fcc iron matrix [4]. All calculations were performed with spin polarization.…”

Section: Resultsmentioning

confidence: 99%

“…All calculations were performed with spin polarization. Clusters corresponding to interatomic potentials are given in [4]. The values of calculated interatomic potentials are given in Table II.…”

Section: Resultsmentioning

confidence: 99%

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Ordering Effects and Hyperfine Interactions in Fe–N Austenites

Timoshevskii

Yanchitsky

2004

Hyperfine Interact

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Using the high accurate ab-initio FLAPW method and the cluster expansion technique, interatomic NYN interactions for FeYN austenite were calculated. The interactions were used for calculation of temperature dependence of the short range order for Fe 10 N austenite. For two model structures with different nitrogen distributions, the hyperfine interactions were calculated. It was revealed, that EFG might be nonzero on nuclei even for Fe atoms that do not have nitrogen atoms at the first coordination shell. This finding has to be considered for interpretation of Mössbauer spectra of austenite FeYN.

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“…Although the magnitude β must be evaluated from nuclear calculations, the constant α can be estimated by calibration [43][44][45] and the IS, in mm/s, can be estimated through the results obtained from the first principles calculations.…”

Section: Hyperfine Interactionsmentioning

confidence: 99%

Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study

Pérez

Santos

2017

Mat. Res.

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The Linearized Augmented Plane Wave method, as implemented in the Wien2k computational code, was used to investigate the effects of the 3d transition metals (TM) Sc, Ti, and V impurities on the hyperfine interaction of iron atoms in α-Fe. The calculation results of this study suggest that the introduction of a TM (TM = Sc, Ti, and V) impurity into α-Fe increases the size of the lattice as well as alters the electronic charge distribution between the atoms in the lattice and at the atomic sphere of the host Fe atoms. The increase of the lattice disturbs the position of the iron atoms and the change on the electronic distribution disturbs the hyperfine interactions at all iron nuclei. The disturbances on the hyperfine magnetic field, isomer shift and electric field gradient at the iron nuclei depend on its relative location to the impurity atom.

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The influence of carbon and nitrogen on the electronic structure and hyperfine interactions in face-centred-cubic iron-based alloys

Cited by 22 publications

References 24 publications

Distribution of N Atoms in the fcc Fe-N Interstitial Solid Solution

Distribution of N Atoms in the fcc Fe-N Interstitial Solid Solution

Ordering Effects and Hyperfine Interactions in Fe–N Austenites

Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study

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