Simulation of radiation damage in Fe alloys: an object kinetic Monte Carlo approach

Domain, Christophe; Becquart, Charlotte; Malerba, Lorenzo

doi:10.1016/j.jnucmat.2004.07.037

Cited by 290 publications

(223 citation statements)

References 88 publications

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“…The combination of high stability and fast diffusion leads to very long MFP's, which in the case of P is consistent with the observed heavy segregation at grain boundaries or dislocations [26]. Concerning the other species, the V-Cu and V-Si complexes are more stable than V-Mn and V-Ni because of the larger binding energy (in first approximation E diss can be estimated as the sum of binding and migration energy [14]), Finally, the computed MFP of the V-Ni pair is shorter than the other solutes with similar drag tendencies (Mn, Cu). This is a direct consequence of the reduced mobility of the V-Ni pair given by the considerably higher migration barrier of Ni with respect to the other solutes.…”

Section: Vacancy-solute Pairs In Dilute Alloyssupporting

confidence: 77%

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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: Vacancy-solute Pairs In Dilute Alloyssupporting

confidence: 77%

“…The LAKIMOCA code [14] is employed to perform the AKMC simulations. In the AKMC approach, the evolution of the system is modeled as a sequence of vacancy jumps occurring at a rate C ¼ m expðÀE a =k B TÞ, where m is the attempt frequency and E a is the vacancy migration energy.…”

Section: Akmc Algorithmmentioning

confidence: 99%

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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“…Since all the defects are within second-nearest-neighbor distance of each other in a cluster, it is expected that they will collapse to a faceted void due to vacancy attraction. In kinetic Monte Carlo models, it is standard to assume that there is a capture radius of at least this distance [17][18][19][20] between vacancies, leading to collapse to a compact void.…”

Section: Resultsmentioning

confidence: 99%

Molecular dynamics and object kinetic Monte Carlo study of radiation-induced motion of voids and He bubbles in bcc iron

Galloway

Ackland

2013

Phys. Rev. B

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We show that voids adjacent to radiation damage cascades can be moved in their entirety by several lattice spacings. This is done using molecular dynamics cascade simulations in iron at energies of 1-5 keV. An equation describing this process is added to an an object kinetic Monte Carlo (OKMC) code to allow study of the mechanism at longer time scales. The mechanism produces an enhancement of void diffusion by two orders of magnitude from 1 × 10 −22 cm 2 /s to 3 × 10 −20 cm 2 /s. Repeating the study on He bubbles shows that the movement is damped by the presence of helium in the void.

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“…We adopted an object kinetic Monte-Carlo (OKMC) method 16,17) for the annealing simulations of cascade damage. This method is capable of tracking the fate of various types of defects in materials.…”

Section: Annealing Methodsmentioning

confidence: 99%

Kinetic Monte Carlo Annealing Simulation of Cascade Damage in α-Fe

Suzudo

Golubov

Stoller

et al. 2011

Progress in Nuclear Science and Technology

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Molecular dynamics is a useful tool for simulating cascade damage in metals and alloys, but the time scale accessible to molecular dynamics is only about 10 -10 s. Kinetic Monte Carlo can be used to simulate annealing of cascade damage to permit analysis of the longer time evolution of cascade damage. We conducted a series of such annealing simulations in α-Fe. The number of surviving displacements before annealing is ~0.3 of the Norgett-Robinson-Torrens (NRT) value in the case of primary knock-on atoms with energy more than ~10 keV, and it decreased by ~30% during the annealing at 300 K because of recombination of vacancies and self-interstitial atoms. The recombination ratio increased as the annealing temperature increased. These results can be meaningfully applied in models such as mean field reaction rate theory used to simulate long-term radiation damage accumulation. We also demonstrated that 1D motion of small SIA clusters can substantially influence the long-term accumulation of cascade damage.

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Simulation of radiation damage in Fe alloys: an object kinetic Monte Carlo approach

Cited by 290 publications

References 88 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

Molecular dynamics and object kinetic Monte Carlo study of radiation-induced motion of voids and He bubbles in bcc iron

Kinetic Monte Carlo Annealing Simulation of Cascade Damage in α-Fe

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