Development of an EAM potential for simulation of radiation damage in Fe–Cr alloys

Wallenius, Janne; Abrikosov, I. A.; Chakarova, R.; Lagerstedt, Christina; Malerba, Lorenzo; Olsson, Pär; Pontikis, V.; Sandberg, Nils; Terentyev, D.

doi:10.1016/j.jnucmat.2004.04.317

Cited by 29 publications

(18 citation statements)

References 23 publications

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“…Although the development of alloy potentials is relatively recent, there have been a sufficient number of investigations to provide a comparison of displacement cascade evolution in pure iron with that in three binary alloys, Fe-C, Fe-Cu, and Fe-Cr. [125][126][127][128][129][130][131][132][133][134][135][136][137][138] The motivation for each of these binary systems is clear. Carbon must be added to iron to make steel, and as a small interstitial solute it could interact with and influence interstitial-type defects.…”

Section: Comparison Of Cascade Damage In Other Metalsmentioning

confidence: 99%

Primary Radiation Damage Formation

Stoller

2012

Comprehensive Nuclear Materials

149

118

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Section: Comparison Of Cascade Damage In Other Metalsmentioning

confidence: 99%

Primary Radiation Damage Formation

Stoller

2012

Comprehensive Nuclear Materials

149

118

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“…[36] and [20]. The latter, henceforth O05, was used in combination with the Fe potential by Ackland et al [32] to produce the OLS and CAR potentials.…”

Section: Properties Of the Iron And Chromium Potentialsmentioning

confidence: 99%

“…[36]). Furthermore, our potential also closely fits a 0 , to DFT data regarding the energy difference between the body-centred cubic (bcc) and facecentred cubic (fcc) phase, thus providing enhanced stability of the bcc phase at high temperature.…”

Section: Properties Of the Iron And Chromium Potentialsmentioning

confidence: 99%

Iron chromium potential to model high-chromium ferritic alloys

Bonny

Pasianot²,

Terentyev

et al. 2011

Philosophical Magazine

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105

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International audienceIn this paper we present a Fe-Cr interatomic potential to model high-Cr ferritic steels. The potential is fitted to thermodynamic and point-defect properties obtained from density functional theory (DFT) calculations and experiments. The here developed potential is also benchmarked against other potentials available in literature. It shows particularly good agreement with the DFT obtained mixing enthalpy of the random alloy, the formation energy of intermetallics and experimental excess vibrational entropy and phase diagram. Also DFT calculated point-defect properties, both interstitial and substitutional, are well reproduced as is the screw dislocation core structure. As a first validation of the potential we study the precipitation hardening of Fe-Cr alloys by means of static simulations of the interaction between Cr precipitates and screw dislocations. It is concluded that the description of the dislocation core modification near a precipitate might have a significant influence on the interaction mechanisms observed in dynamic simulations

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“…Although there were some early discrepancies regarding the mechanisms and activation energy of Cr self-diffusion [1,[10][11][12], these were eventually resolved and Cr self-diffusion is now believed to follow the normal mechanisms identified for other BCC metals [1,10], namely, monovacancy diffusion at lower temperatures, with a contribution from divacancy diffusion at higher temperatures (generally above about 1700 to 2000 K [4,14]). Additionally, there exists a large body of work regarding diffusion in a number of Cr-alloys [9,[16][17][18][19][20][21][22]. Diffusion in chromium-tungsten (Cr-W) alloys is among the least studied of these binary systems, with Ref.…”

Section: Introductionmentioning

confidence: 99%

Diffusion of tungsten in chromium: Experiments and atomistic modeling

Park¹,

Alexander²,

Schuh³

2014

Journal of Alloys and Compounds

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The solute diffusion of tungsten at low concentrations in chromium has been investigated both by experiments and computational methods. From finite-source diffusion experiments measured with an Electron Probe Micro Analyzer at temperatures from 1526−1676 K, it was found that the diffusivity of tungsten in chromium follows the Arrhenius relationship D = 0 exp(-Q/RT), where the activation energy was found to be Q = 386 ± 33 kJ/mol. Diffusion of tungsten in chromium was investigated computationally with both the activation-relaxation technique (ART) and molecular dynamics (MD) using a hybrid potential. From ART, the effective diffusion activation energy was determined to be = 315 ± 20 kJ/mol based on a multi-frequency model for a monovacancy mechanism. From MD, the square displacement of tungsten was analyzed at temperatures between 1200 and 1700 K, and the diffusion activation energy was determined to be = 310 ± 18 kJ/mol. In spite of possible complications arising due to experimental compositions away from the dilute limit, the agreement between experiments and simulations falls within the calculated uncertainties, supporting a monovacancy mechanism for diffusion of tungsten in chromium.

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Development of an EAM potential for simulation of radiation damage in Fe–Cr alloys

Cited by 29 publications

References 23 publications

Primary Radiation Damage Formation

Primary Radiation Damage Formation

Iron chromium potential to model high-chromium ferritic alloys

Diffusion of tungsten in chromium: Experiments and atomistic modeling

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