Interaction of carbon with vacancy and self-interstitial atom clusters in α-iron studied using metallic–covalent interatomic potential

Terentyev, D.; Anento, N.; Serra, A.; Jansson, Ville; Khater, Hassan A.; Bonny, G.

doi:10.1016/j.jnucmat.2010.11.053

Cited by 58 publications

(40 citation statements)

References 41 publications

(93 reference statements)

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“…Specific interstitial lattice sites near the defects in bainitic ferrite provide lower-energy sites for carbon than the regular interstitial lattice positions because of the stress field around these defects. Meanwhile, the ease in formation of the vacancycarbon pair or complex by the motion of carbon and vacancy under irradiation, deformation, or quenching has been proven theoretically and experimentally in the Fe-C system [29][30][31][32].…”

Section: Tetragonal and Carbon Super-saturated Ferritementioning

confidence: 99%

Martensite and bainite in nanocrystalline steels: understanding, design and applications

Caballero¹

2015

MATEC Web of Conferences

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Abstract. There are major difficulties in creating novel nanocrystalline structures that have a combination of properties appropriate for large scale applications. An important requirement is to be able to manufacture nanocrystalline components which are large in all dimensions on their macroscale whilst retaining their nanostructure. In addition, the material concerned must be cheap to produce if it is not to be limited to niche applications. Severe plastic deformation has not succeeded in this respect since grain growth cannot effectively be suppressed during consolidation processes. Therefore, processing bulk nanocrystalline materials for structural applications still poses a big challenge, particularly in achieving an industrially viable process. Here we describe various processing strategies and alloy developments currently being explored in the modern steel industry that have the potential to create extremely strong and affordable nanocrystalline engineering steels.

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Section: Tetragonal and Carbon Super-saturated Ferritementioning

confidence: 99%

Martensite and bainite in nanocrystalline steels: understanding, design and applications

Caballero¹

2015

MATEC Web of Conferences

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“…Taking an interstitial carbon atom, for example, we estimated a possible increase in the cross section σ at low temperatures. According to an atomistic simulation, the maximum binding energy is 0.65 eV for a carbon atom at a periphery of a hexagonal 61-SIA cluster [18]. From a detailed map of binding energy ( Figure 5 in Ref.…”

Section: Analysis Of the Experimental 1d Migration Distancementioning

confidence: 99%

“…Turning to 1D migration at elevated temperatures where the impurities are thermally mobile, SIA clusters are reported to show continuous 1D migration without help from electron irradiation: the clusters are considered to migrate being bound with interstitial impurity atom [13]. Besides the contribution of other traps has been suggested: vacancies [14][15][16], SIAs [16], vacancy clusters [17], impurity-vacancy complex [18][19][20], other SIA clusters [9,21] and a low-symmetry ('non-parallel') configuration in SIA clusters [22].…”

Section: Introductionmentioning

confidence: 99%

Vacancy effects on one-dimensional migration of interstitial clusters in iron under electron irradiation at low temperatures

Satoh

Abe

et al. 2016

Philosophical Magazine

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We performed in situ observation of one-dimensional (1D) migration of self-interstitial atom (SIA) clusters in iron under electron irradiation at 110-300 K using high-voltage electron microscopy. Most 1D migration was stepwise positional changes of SIA clusters at irregular time intervals at all temperatures. The frequency of 1D migration did not depend on the irradiation temperature. It was directly proportional to the damage rate, suggesting that 1D migration was induced by electron irradiation. In contrast, the 1D migration distance depended on the temperature: distribution of the distance ranged over 100 nm above 250 K, decreased steeply between 250 and 150 K and was less than 20 nm below 150 K. The distance was independent of the damage rate at all temperatures. Next, we examined fluctuation in the interaction energy between an SIA cluster and vacancies of random distribution at concentrations 10 −4 -10 −2 , using molecular statics simulations. The fluctuation was found to trap SIA clusters of 4 nm diameter at vacancy concentrations higher than 10 −3 . We proposed that 1D migration was interrupted by impurity atoms at temperatures higher than 250 K, and by vacancies accumulated at high concentration under electron irradiation at low temperatures where vacancies are not thermally mobile.

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“…A more recent study of interstitials of Fe-C alloys can be found in Ref. 105, which involves more recent potentials that considers covalent bonding of carbon explicitly. 77 …”

Section: P Chui Et Almentioning

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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Interaction of carbon with vacancy and self-interstitial atom clusters in α-iron studied using metallic–covalent interatomic potential

Cited by 58 publications

References 41 publications

Martensite and bainite in nanocrystalline steels: understanding, design and applications

Martensite and bainite in nanocrystalline steels: understanding, design and applications

Vacancy effects on one-dimensional migration of interstitial clusters in iron under electron irradiation at low temperatures

Molecular Dynamics Simulation of Iron — A Review

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