Molecular dynamics simulation of displacement cascades in α-Fe: A critical review

Malerba, Lorenzo

doi:10.1016/j.jnucmat.2006.02.023

Cited by 175 publications

(104 citation statements)

References 93 publications

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“…For Fe, c ¼ 3.57 as given by Malerba et al [27], and for W, a ¼ 1.49 and b ¼ 0.82 [28] (E PKA in keV). Clusters of various sizes are then inserted according to a binomial distribution that obeys the global defect cluster fractions until N is exhausted.…”

Section: Elementmentioning

confidence: 96%

“…Clusters of various sizes are then inserted according to a binomial distribution that obeys the global defect cluster fractions until N is exhausted. In W, these fractions are 0.5 and 0.2 for self-interstitial atoms (SIAs) and vacancies, respectively (Fikar and Sch€ aublin [29]), while in Fe they are 0.55 and 0.25 [27]. Note also that there are hard limits of 0.62 (W) and 0.33 keV (Fe) in each case [28,27] below which a PKA does not produce any damage because of post-collisional phase local recombinations.…”

Section: Elementmentioning

confidence: 99%

“…In W, these fractions are 0.5 and 0.2 for self-interstitial atoms (SIAs) and vacancies, respectively (Fikar and Sch€ aublin [29]), while in Fe they are 0.55 and 0.25 [27]. Note also that there are hard limits of 0.62 (W) and 0.33 keV (Fe) in each case [28,27] below which a PKA does not produce any damage because of post-collisional phase local recombinations. Alongside this introduction of clusters directly in cascades, the populations evolve via diffusion, which varies as a function of cluster size and nature, via binary reactions, by recombination, and by annihilation at sinks.…”

Section: Elementmentioning

confidence: 99%

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Energy spectra of primary knock-on atoms under neutron irradiation

Gilbert

Marian

Sublet

2015

Journal of Nuclear Materials

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a b s t r a c tMaterials subjected to neutron irradiation will suffer from a build-up of damage caused by the displacement cascades initiated by nuclear reactions. Previously, the main "measure" of this damage accumulation has been through the displacements per atom (dpa) index, which has known limitations. This paper describes a rigorous methodology to calculate the primary atomic recoil events (often called the primary knock-on atoms or PKAs) that lead to cascade damage events as a function of energy and recoiling species. A new processing code SPECTRA-PKA combines a neutron irradiation spectrum with nuclear recoil data obtained from the latest nuclear data libraries to produce PKA spectra for any material composition. Via examples of fusion relevant materials, it is shown that these PKA spectra can be complex, involving many different recoiling species, potentially differing in both proton and neutron number from the original target nuclei, including high energy recoils of light emitted particles such as aparticles and protons. The variations in PKA spectra as a function of time, neutron field, and material are explored. The application of PKA spectra to the quantification of radiation damage is exemplified using two approaches: the binary collision approximation and stochastic cluster dynamics, and the results from these different models are discussed and compared.

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Section: Elementmentioning

confidence: 96%

Section: Elementmentioning

confidence: 99%

Section: Elementmentioning

confidence: 99%

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Energy spectra of primary knock-on atoms under neutron irradiation

Gilbert

Marian

Sublet

2015

Journal of Nuclear Materials

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“…The following brief review will concentrate solely on molecular dynamics simulations in α-Fe. A thorough review of results from many papers was written by Malerba (2006). Malerba (2006) states that the first published MD study in alpha-iron was performed by Calder and co-workers (Calder and Bacon 1993;Calder and Bacon 1994).…”

Section: Atomistic Simulations Of Radiation Damage Cascadesmentioning

confidence: 99%

“…A thorough review of results from many papers was written by Malerba (2006). Malerba (2006) states that the first published MD study in alpha-iron was performed by Calder and co-workers (Calder and Bacon 1993;Calder and Bacon 1994). Eighty cascades with PKAs of up to 5 keV were analyzed for properties such as percent of defects surviving relaxation, channeling properties, temperature dependence, and clustering.…”

Section: Atomistic Simulations Of Radiation Damage Cascadesmentioning

confidence: 99%