Influence of self-interstitial mobility on damage accumulation in zirconium under fission irradiation conditions

Arévalo, Cristina; Caturla, M.J.; Perlado, J.M.

doi:10.1016/j.jnucmat.2007.01.079

Cited by 8 publications

(8 citation statements)

References 13 publications

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“…Because an LSIA jump in the basal plane always contributes the same square displacement a 2 0 , where a 0 is basal lattice length, to the mean square displacement (MSD) whether the jump is in-line or off-line, one cannot actually judge solely by the diffusion coefficient whether the migration of SIAs in the basal plane is one-dimensional, two-dimensional or fractiondimensional. The in-basal-plane migration of an LSIA in Zr is usually treated either as one-dimensional or twodimensional [4,16,22,30]. However, our present results reveal that the in-basal-plane migration of LSIA in Zr is fraction-dimensional.…”

Section: Sp E and Ncontrasting

confidence: 62%

“…In the present paper, we focus on the migration of self-interstitial atoms (SIAs) in Zr. It is believed that the anisotropic migration of SIAs and vacancies, which can be produced by irradiation of energetic neutrons and ions as well as electrons, play essential roles in explaining the irradiation growth in Zr [3][4][5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

“…These new results of ab initio modeling reveal that the migration of SIA in Zr should be anisotropic and involve complex atomistic processes. On the other hand, from the viewpoint of multiscale simulations, the extraction of the effective SIA diffusion coefficients of SIAs that condense the effects of the atomistic processes and more directly correlate to simulation and analysis methods of larger time-space scales is desired [4,5,16,20,22]. Using the nudged elastic band (NEB) method to obtain migration barriers between SIA configurations identified in ab initio modeling, Samolyuk et al estimated the SIA diffusion coefficients in the caxis and in the basal plane of the hcp structure through event driving kinetics Monte Carlo (KMC) simulations [16].…”

Section: Introductionmentioning

confidence: 99%

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On the fraction-dimension migration of self-interstitials in zirconium

Zhong¹,

Ma²,

Fu³

et al. 2015

Preprint

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Molecular dynamic simulations were conducted to study the self-interstitial migration in zirconium. By defining the crystal lattice point, at which more than one atom fall in the Wigner-Seitz cell of the lattice point, for the location of interstitial atoms (LSIA), three types of events were identified for LSIA migration: the jump remaining in one 1120 direction (ILJ), the jump from one 1120 to another 1120 direction in the same basal plane (OLJ) and the jump from one basal plane to an adjacent basal plane (OPJ). The occurrence frequencies of the three types were calculated. ILJ was found to be the dominant event in the temperature range (300K to 1200K), but the occurrence frequencies of OLJ and OPJ increased with increasing temperature. Although the three types of jumps may not follow Brownian and Arrhenius behavior, on the whole, the migration of the LSIAs tend to be Brownian-like. Moreover, the migration trajectories of LSAs in the hcp basal-plane are not what are observed if only conventional one-or two-dimensional migrations exist; rather, they exhibit the feature we call fraction-dimensional. Namely, the trajectories are composed of line segments in 1120 directions with the average length of the line segments varying with the temperature. Using Monte Carlo simulations, the potential kinetic impacts of the fraction-dimensional migration, which is measured by the average number of lattice sites visited per jump event (denoted by nSP E ), was analyzed. The significant differences between the nSP E value of the fraction-dimensional migration and those of the conventional one-and two-dimensional migrations suggest that the conventional diffusion coefficient, which cannot reflect the feature of fraction-dimensional migration, cannot give an accurate description of the underlying kinetics of SIAs in Zr. This conclusion may not be limited to the SIA migration in Zr and could be more generally meaningful for situations in which the low dimensional migration of defects has been observed.

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Section: Sp E and Ncontrasting

confidence: 62%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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On the fraction-dimension migration of self-interstitials in zirconium

Zhong¹,

Ma²,

Fu³

et al. 2015

Preprint

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“…This code has been used by different research groups to study many different systems, including Si [17], Cu [9], Pb [18], Fe [10,19], V [20] and Zr [21].…”

Section: The Okmc Code Bigmacmentioning

confidence: 99%

Modeling the long-term evolution of the primary damage in ferritic alloys using coarse-grained methods

Becquart

Barbu

Bocquet

et al. 2010

Journal of Nuclear Materials

Self Cite

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“…but its strongest contribution in the field seems to be the study of parameters or assumptions such as the motion, 3-D vs 1-D motion, mobility of the SIA clusters, [159,[278][279][280] or to corroborate theoretical assumptions such as the analytical description of the sink strength. [281] They were used also to model as well as re-examine simple experiments such as He desorption in W [272] or in Fe [273] as well as the influence of C in isochronal annealing experiments.…”

Section: Kmc and Mfrt: Evolution Of The Primary Damagementioning

confidence: 99%

Modeling Microstructure and Irradiation Effects

Becquart

Domain

2010

Metall Mater Trans A

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This article gives an overview of the strategy followed nowadays to model the evolution of metallic alloy microstructures under irradiation. For this purpose, multiscale approaches are very often used, which rely on modeling techniques appropriate to each time and space scale. The main methods used are ab-initio calculations, classical molecular dynamics (MD), kinetic Monte Carlo (KMC), mean field rate theory (MFRT), and dislocation dynamics (DD). These methods are briefly presented along with some of their typical uses and main drawbacks. Some examples are provided of the typical information obtained with each of the techniques.

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Influence of self-interstitial mobility on damage accumulation in zirconium under fission irradiation conditions

Cited by 8 publications

References 13 publications

On the fraction-dimension migration of self-interstitials in zirconium

On the fraction-dimension migration of self-interstitials in zirconium

Modeling the long-term evolution of the primary damage in ferritic alloys using coarse-grained methods

Modeling Microstructure and Irradiation Effects

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