The diffusivity and solubility of copper in ferromagnetic iron at lower temperatures studied by atom probe tomography

Toyama, Takeshi; Takahama, F.; Kuramoto, A.; Nozawa, Y.; Ebisawa, Naoki; Shimodaira, Masaki; Shimizu, Yasuo; Inoue, Koji; Nagai, Yasuyoshi

doi:10.1016/j.scriptamat.2014.03.009

Cited by 18 publications

(15 citation statements)

References 29 publications

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“…Moreover, the comparison with previous calculations in iron with Al [23], P [21], Cu [22], Mo [24], and W [24] solute atoms shows that the values obtained in this work are always in better agreement with experiments, although the difference with the calculations in [24] is minimal. The mismatch in the Mn diffusion coefficient makes the extrapolation to low [32,75,76] and previous calculations [21][22][23][24]. The dashed lines mark the Fe tracer self-diffusion coefficient, as shown in Fig.…”

Section: H Solute-diffusion Coefficientsmentioning

confidence: 83%

“…(5), are shown, respectively, in Figs. 10 and 11 for the impurities for which experimental measurements are available, and are compared with experimental measurements [32,75,76] and previous calculations [21][22][23][24]. For the sake of consistency with the solute attempt-frequency calculations, the diffusion coefficients are calculated with the values for S f v and ν Fe obtained in 53-atom cells.…”

Section: H Solute-diffusion Coefficientsmentioning

confidence: 99%

“…In addition, transport coefficients allow for an accurate first-principle-based calculation of low-temperature solute tracer diffusion coefficients. The latter are essential quantities for the modeling of radiation-response phenomena, but are usually not accessible experimentally below 750 • C. Recently, thanks to an advanced atom-probe technique [32], it was possible to improve the spatial resolution and accurately measure diffusion coefficients at temperatures stretching down to 550 • C. However, many applications of irradiated materials require the knowledge of solute-diffusion coefficients at lower temperatures since the increased defect population accelerates diffusion phenomena that would otherwise be very slow. Given the lack of low-temperature data, diffusion coefficients are usually extrapolated from high-temperature measurements.…”

Section: Introductionmentioning

confidence: 99%

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Systematic electronic-structure investigation of substitutional impurity diffusion and flux coupling in bcc iron

Messina

Nastar²,

Sandberg³

et al. 2016

Phys. Rev. B

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The diffusion properties of a wide range of impurities (transition metals and Al, Si, and P) in ferritic alloys are here investigated by means of a combined ab initio-atomic diffusion theory approach. The flux-coupling mechanisms and the solute-diffusion coefficients are inferred from electronic-structure calculations of solutedefect interactions and microscopic jump frequencies. All properties except the second-nearest-neighbor binding energy are found to have a characteristic bell shape as a function of the d-band filling for the 4d and 5d series, and an M shape for the 3d row because of the out-of-trend behavior of Mn. The solute jump frequencies are governed by compressibility, which makes diffusion of large solutes faster, although this effect is partially compensated for by lower attempt frequencies and larger correlations with the vacancy. Diffusion coefficients are predicted in a wide temperature range, far below the experimentally accessible temperatures. In accordance with experiments, Co is found to be a slow diffuser in iron, and the same behavior is predicted for Re, Os, and Ir impurities. Finally, flux-coupling phenomena depend on the iron jump frequencies next to a solute atom, which are mainly controlled by similar electronic interactions to those determining the binding energies. Vacancy drag and solute enrichment at sinks systematically arise below a solute-dependent temperature threshold, directly correlated with the electronic-level interactions at the equilibrium and the saddle-point states. Early transition metals with repulsive second-nearest-neighbor interactions also diffuse via vacancy drag, although they show a lower temperature threshold than the late metals. This confirms that drag is the most common solute-vacancy coupling mechanism in iron at low temperatures, and this is likely to be confirmed as well for impurity diffusion in other transition metals.

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Section: H Solute-diffusion Coefficientsmentioning

confidence: 83%

Section: H Solute-diffusion Coefficientsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Systematic electronic-structure investigation of substitutional impurity diffusion and flux coupling in bcc iron

Messina

Nastar²,

Sandberg³

et al. 2016

Phys. Rev. B

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“…Recently, the diffusion coefficient and solubility limit of Cu in ferromagnetic Fe were measured in our work 11) down to a temperature of 550°C, which is much lower than previous studies, thereby improving the reliability of values obtained by extrapolation to the reactor temperature.…”

Section: Introductionmentioning

confidence: 55%

“…The resulting Cu concentration profiles including the error bars are shown in Fig. 2, with the profiles previously obtained for pure Fe 11) shown for comparison. Assuming a concentration-independent diffusion coefficient, a semi-infinite medium, and a constant surface concentration, Fick's second law gives…”

Section: Resultsmentioning

confidence: 94%

Diffusivity and Solubility of Cu in a Reactor Pressure Vessel Steel Studied by Atom Probe Tomography

et al. 2014

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This paper has been retracted from Mater. Trans. by the authors' request due to the following reason.The authors found that the eq. (1) in 3. Results and Discussion had an error, resulting in the different values of the estimated diffusion coefficients and solubility limits.The equation (1) should have been corrected by taking the nominal Cu concentration of the studied A533B steel, c A533B , into account.Accordingly the estimated values of diffusion coefficients and solubility limits were to be corrected, then the Figs. 24 were also to be corrected.The authors' apology for their honest error and the revision for improvement of the paper were accepted by the Editorial Committee.The revised paper is published in Mater. Trans. 56 (2015) 15131516 after regular peer-reviewing by the Editorial Committee.Materials Transactions, Vol. 56, No. 9 (2015) The diffusivity and solubility limit of Cu in A533B steel, which is used in reactor pressure vessels, were studied by atom probe tomography (APT). Cu-A533B steel diffusion couples were annealed at temperatures of 550, 600, and 700°C, and the resulting Cu concentration profiles were measured. For all annealing temperatures, the diffusivity of Cu in A533B steel were found to be 23 times higher than that in pure Fe, although the solubility limit of Cu was similar. APT was also used to study the effect of the grain boundary (GB) diffusion. The results indicated that no Cu segregation occurred at GB near the Cu/A533B steel interface, which may imply that GB diffusion of Cu was not effective in A533B steel.

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Influence of Diffusion Asymmetry on Kinetic Pathways in Binary Fe-Cu Alloy: A Kinetic Monte Carlo Study

Bombač

Kugler

2015

J. of Materi Eng and Perform

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A kinetic Monte Carlo simulations with model asymmetry in binary Fe-Cu alloy leading to the same microstructure are presented. A method based on thermodynamic data for calculation of interatomic potentials dependent on model asymmetry is presented and evaluated. Results show that kinetic pathways are sensitive to model asymmetry and are compared to the classical growth and coarsening theories. Experimental diffusion data is used and compared to simulation results to determine a realistic combination for simulations.

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The diffusivity and solubility of copper in ferromagnetic iron at lower temperatures studied by atom probe tomography

Cited by 18 publications

References 29 publications

Systematic electronic-structure investigation of substitutional impurity diffusion and flux coupling in bcc iron

Systematic electronic-structure investigation of substitutional impurity diffusion and flux coupling in bcc iron

Diffusivity and Solubility of Cu in a Reactor Pressure Vessel Steel Studied by Atom Probe Tomography

Influence of Diffusion Asymmetry on Kinetic Pathways in Binary Fe-Cu Alloy: A Kinetic Monte Carlo Study

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