Atomic displacement cascade distributions in iron

Souidi, Abdelkader; Hou, Marc; Becquart, Charlotte; Domain, Christophe

doi:10.1016/s0022-3115(01)00556-6

Cited by 45 publications

(48 citation statements)

References 35 publications

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“…The fraction of vacancies considered as isolated is about 41% for the Molière potential in this energy. This fraction was found about 45% in previous BCA simulations in bcc Fe [18], and the maximum cluster size was also five vacancies. Molecular dynamics calculations indicate that low vacancy clustering is a behavior present in other irradiated bcc metals such as tungsten [19] and vanadium [20].…”

Section: Resultsmentioning

confidence: 50%

“…We found that RCS were weakly affected by crystal temperature whereas their dependence on the potential was noticeable. Extensive studies have been carried out on damage production and clustering in some bcc metals such as iron, tungsten, and vanadium [17][18][19][20]. To the best of our knowledge, there is no work in the literature concerning the spatial configuration of damage and the clustering of point defects in tantalum using the binary collision approximation (BCA) or molecular dynamics models.…”

Section: Introductionmentioning

confidence: 99%

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Study of Point Defect Distributions in Tantalum

et al. 2018

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We have investigated the point defect distributions in tantalum under irradiation by means of the Marlowe code based on the binary collision approximation. The study is carried out by simulating displacement cascades initiated with primary knock-on atom energies ranging from 5 to 20 keV. The Molière, Born-Mayer and average modified Lenz-Jensen potentials are used to describe the interactions between tantalum atoms. We have examined the creation of damage, the spatial defects distribution, and the vacancy clustering in tantalum. The results show that with an appropriate recombination radius, less than 16% of the created defects constitute permanent Frenkel pairs. Spatial configuration of defects indicates a separation between the two point defect types, vacancies and interstitials. The Molière potential favors the production of a greater number of displaced atoms and the development of voluminous cascades more than the other potentials. The cascade volume distributions deviate clearly from a Gaussian distribution. They are large and very stretched toward higher volumes for all used potentials. Only small vacancy clusters are formed in tantalum under irradiation and about 41% of the produced vacancies are considered as isolated

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Section: Resultsmentioning

confidence: 50%

Section: Introductionmentioning

confidence: 99%

Study of Point Defect Distributions in Tantalum

et al. 2018

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“…Overlap of cascades has also been studied 117 in which a cascade produced by a larger recoil energy can mask the defects due to that by a smaller recoil energy. Displacement cascade of -Fe by a combination of MD and binary collision approximation (BCA) has been attempted, 118 which is found to be complementary to conventional MD in modeling primary damage. Application of BCA to MD provides similar qualitative results compared to full MD approach, as re°ected in the pair correlation of vacancy-vacancy separation.…”

Section: Displacement Cascadementioning

confidence: 99%

“…The BCA is applicable to modeling displacement cascades because it brings about a fairly low variance of statistics. 118 The number of cascades to simulate can be further reduced to save computation time.…”

Section: Displacement Cascadementioning

confidence: 99%

Molecular Dynamics Simulation of Iron — A Review

Chui

Liu

et al. 2015

SPIN

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Molecular dynamics (MD) is a technique of atomistic simulation which has facilitated scienti¯c discovery of interactions among particles since its advent in the late 1950s. Its merit lies in incorporating statistical mechanics to allow for examination of varying atomic con¯gurations at nite temperatures. Its contributions to materials science from modeling pure metal properties to designing nanowires is also remarkable. This review paper focuses on the progress of MD in understanding the behavior of iron -in pure metal form, in alloys, and in composite nanomaterials. It also discusses the interatomic potentials and the integration algorithms used for simulating iron in the literature. Furthermore, it reveals the current progress of MD in simulating iron by exhibiting some results in the literature. Finally, the review paper brie°y mentions the development of the hardware and software tools for such large-scale computations.

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“…Fe, because of its industrial role, is one of the most investigated materials, and displacement cascades were modeled in pure Fe for more than 45 years. [13,48,[58][59][60][71][72][73][74] Fe alloys, chosen both because of their industrial interest but mainly because of their interatomic potentials, have also been intensively investigated. Because of the predominant role of Cu in the embrittlement of the pressure vessel steels discovered more than 40 years ago, [75][76][77] the first simulations of displacement cascades in dilute Fe alloys were done in Fe-Cu dilute alloys.…”

Section: And 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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Atomic displacement cascade distributions in iron

Cited by 45 publications

References 35 publications

Study of Point Defect Distributions in Tantalum

Study of Point Defect Distributions in Tantalum

Molecular Dynamics Simulation of Iron — A Review

Modeling Microstructure and Irradiation Effects

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