Exact<i>ab initio</i>transport coefficients in bcc<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>Fe</mml:mi><mml:mo>−</mml:mo><mml:mi>X</mml:mi></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi>Cr</mml:mi></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>Cu</mml:mi></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>Mn</mml:mi></mml:math>,<mml:math xmlns:mml="http://www.w3.or

Messina, Luca; Nastar, Maylise; Garnier, Thomas; Domain, Christophe; Olsson, Pär

doi:10.1103/physrevb.90.104203

Cited by 153 publications

(119 citation statements)

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“…As a matter of fact, solute atoms can be transported by defects towards these nucleation sites, causing the clusters to grow in size. The effective ''pinning effect'' of solute atoms on SIA loops emerges from several studies [6][7][8], whereas the systematic arising of a vacancy drag effect in iron dilute alloys has been recently shown [9] to be a very effective means of solute transport towards defect sinks in RPV steels, and could hence confirm this mechanism. In particular, Mn is expected to have a specifically strong effect on SIA-loop mobility because of the strong interaction between Mn and crowdion, in analogy with the effect of Cr [7] and because it is known to efficiently diffuse via a dumbbell mechanism.…”

Section: Introductionmentioning

confidence: 95%

“…For the latter parameters, pair-interaction cohesive models are usually employed, as done in [17] with DFT-computed properties and fitting on experimental data. Despite the good results obtained in terms of resistivity recovery experiments [18] and cluster precipitation [5], such a model fails in reproducing the drag effect that is dominant at low temperatures [9].…”

Section: Akmc Parametrizationmentioning

confidence: 99%

“…Although the migration barrier term is dominant, the attempt frequency might affect solute-vacancy correlations when the differences between migration barriers in the LAE are small, as discussed in [9,19]. However, the qualitative effect on the cluster stability and mobility tendencies would be negligible.…”

Section: Akmc Parametrizationmentioning

confidence: 99%

“…This study provides a preliminary insight on the effect of Mn and Ni on the small vacancy cluster behavior, as well as the necessary parameters for the development of an OKMC model for dilute Fe-MnNi alloys. In addition, it completes the diffusion study in [9] by providing some kinetic properties of solute-vacancy pairs in iron dilute alloys that could not be obtained with the mean field approach therein applied.…”

Section: Introductionmentioning

confidence: 99%

“…In [9], a full set of activation energies was obtained for dilute Fe-X alloys with density functional theory (DFT), and the self-consistent mean field method [16] was applied to analyze the drag tendency of a solute atom by a vacancy. However, no information about the migration and the lifetime of the vacancy-solute pair was calculated.…”

Section: Akmc Parametrizationmentioning

confidence: 99%

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Stability and mobility of small vacancy–solute complexes in Fe–MnNi and dilute Fe–X alloys: A kinetic Monte Carlo study

Messina

Malerba

Olsson

2015

Nuclear Instruments and Methods in Physics Research Section B:

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a b s t r a c tManganese and nickel solute atoms in irradiated ferritic steels play a major role in the nanostructural evolution of reactor pressure vessels (RPV), as they are responsible for the formation of embrittling nanofeatures even in the absence of copper. The stability and mobility of small vacancy-solute clusters is here studied with an atomistic kinetic Monte Carlo approach based on ab initio calculations, in order to investigate the influence of Mn and Ni on the early life of small radiation-induced vacancy clusters, and to provide the necessary parameters for advanced object kinetic Monte Carlo simulations of the RPV longterm nanostructural evolution. Migration barriers are obtained by direct ab initio calculations or through a binding energy model based on ab initio data. Our results show a clear immobilizing and stabilizing effect on vacancy clusters as the solute content is increased, whereas the only evident difference between the two solute species is a somewhat longer elongation of the cluster mean free path in the presence of a few Mn atoms.

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Section: Introductionmentioning

confidence: 95%

Section: Akmc Parametrizationmentioning

confidence: 99%

Section: Akmc Parametrizationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Akmc Parametrizationmentioning

confidence: 99%

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Stability and mobility of small vacancy–solute complexes in Fe–MnNi and dilute Fe–X alloys: A kinetic Monte Carlo study

Messina

Malerba

Olsson

2015

Nuclear Instruments and Methods in Physics Research Section B:

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An object kinetic Monte Carlo model for the microstructure evolution of neutron‐irradiated reactor pressure vessel steels

Messina

Chiapetto

Olsson

et al. 2016

Physica Status Solidi (a)

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Phone: þ32 (0)14 33 31 81This work presents a full object kinetic Monte Carlo framework for the simulation of the microstructure evolution of reactor pressure vessel (RPV) steels. The model pursues a "gray-alloy" approach, where the effect of solute atoms is seen exclusively as a reduction of the mobility of defect clusters. The same set of parameters yields a satisfactory evolution for two different types of alloys, in very different irradiation conditions: an Fe-C-MnNi model alloy (high flux) and a high-Mn, high-Ni RPV steel (low flux). A satisfactory match with the experimental characterizations is obtained only if assuming a substantial immobilization of vacancy clusters due to solute atoms, which is here verified by means of independent atomistic kinetic Monte Carlo simulations. The microstructure evolution of the two alloys is strongly affected by the dose rate; a predominance of single defects and small defect clusters is observed at low dose rates, whereas larger defect clusters appear at high dose rates. In both cases, the predicted density of interstitial loops matches the experimental solute-cluster density, suggesting that the MnNi-rich nanofeatures might form as a consequence of solute enrichment on immobilized small interstitial loops, which are invisible to the electron microscope.

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Energetic Stability of Vacancy‐Carbon Clusters in Solid Solution Alloys: The Fe‐Cr‐C Case

Bonny

Bakaev

Terentyev

2019

Physica Status Solidi (b)

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In carbon‐containing alloys, the energetic stability of vacancy‐carbon (v‐C) clusters plays a key role in the post‐irradiation damage recovery. So far, all interpretations of post‐irradiation annealing experiments are based on the theoretical knowledge established for the iron‐carbon alloy. For the interpretation of high‐Cr steels, the stability of v‐C clusters in the presence of a solid solution background is essential. Therefore, a simple and efficient model to estimate the stability of v‐C clusters in random solid solution alloys is proposed. The model is parameterized for the Fe‐Cr‐C alloy using density functional theory. The results are discussed accounting for available experimental evidences.

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Exactab initiotransport coefficients in bccFe−X(X=Cr,Cu,Mn,
Luca Messina
¹
,
Maylise Nastar²,
Thomas Garnier³
et al.

Cited by 153 publications

References 82 publications

Stability and mobility of small vacancy–solute complexes in Fe–MnNi and dilute Fe–X alloys: A kinetic Monte Carlo study

Stability and mobility of small vacancy–solute complexes in Fe–MnNi and dilute Fe–X alloys: A kinetic Monte Carlo study

An object kinetic Monte Carlo model for the microstructure evolution of neutron‐irradiated reactor pressure vessel steels

Energetic Stability of Vacancy‐Carbon Clusters in Solid Solution Alloys: The Fe‐Cr‐C Case

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Exactab initiotransport coefficients in bccFe−X(X=Cr,Cu,Mn,Luca Messina1, Maylise Nastar2, Thomas Garnier3 et al.

Cited by 153 publications

References 82 publications

Stability and mobility of small vacancy–solute complexes in Fe–MnNi and dilute Fe–X alloys: A kinetic Monte Carlo study

Stability and mobility of small vacancy–solute complexes in Fe–MnNi and dilute Fe–X alloys: A kinetic Monte Carlo study

An object kinetic Monte Carlo model for the microstructure evolution of neutron‐irradiated reactor pressure vessel steels

Energetic Stability of Vacancy‐Carbon Clusters in Solid Solution Alloys: The Fe‐Cr‐C Case

Contact Info

Product

Resources

About

Exactab initiotransport coefficients in bccFe−X(X=Cr,Cu,Mn,
Luca Messina
¹
,
Maylise Nastar²,
Thomas Garnier³
et al.