Primary damage formation in bcc iron

Stoller, R.E.; Odette, G.R.; Wirth, B. D.

doi:10.1016/s0022-3115(97)00256-0

Cited by 277 publications

(178 citation statements)

References 18 publications

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“…Since there is a high density of interstitial atoms in the cases of SIA = 200 and SIA = 300, the result may imply that larger sized SIA clusters can be absorbed by the grain boundary more easily. This conclusion was consistent with the previous findings that the larger SIA clusters can show a higher mobility than the scattered point defects [46,51]. Most of the SIAs have been absorbed by the grain boundary after system relaxation for 50 ps at 300 K, resulting in the significant relaxation of the potential energy in the GB area.…”

Section: Simulation Methodssupporting

confidence: 93%

“…The result agrees with the previous MD simulations that were carried out on single crystal structures where SIAs tend to cluster under cascade damage conditions [44,45]. Compared to the vacancies, SIAs and their clusters have been seen to possess a much lower activation energy [46,47] and therefore have a higher glissile mobility [48][49][50]. The rapid movement of SIAs was evidenced in the current study where the SIAs were prone to aggregate at the grain boundary even in the short timescale simulation.…”

Section: Simulation Methodssupporting

confidence: 91%

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Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation

Zhang

Lü

Pei

et al. 2017

Journal of Nanomaterials

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Grain boundary (GB) can serve as an efficient sink for radiation-induced defects, and therefore nanocrystalline materials containing a large fraction of grain boundaries have been shown to have improved radiation resistance compared with their polycrystalline counterparts. However, the mechanical properties of grain boundaries containing radiation-induced defects such as interstitials and vacancies are not well understood. In this study, we carried out molecular dynamics simulations with embedded-atom method (EAM) potential to investigate the interaction of Σ5(210)/[001] symmetric tilt GB in Cu with various amounts of self-interstitial atoms. The mechanical properties of the grain boundary were evaluated using a bicrystal model by applying shear deformation and uniaxial tension. Simulation results showed that GB migration and GB sliding were observed under shear deformation depending on the number of interstitial atoms that segregated on the boundary plane. Under uniaxial tension, the grain boundary became a weak place after absorbing self-interstitial atoms where dislocations and cracks were prone to nucleate.

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Section: Simulation Methodssupporting

confidence: 93%

Section: Simulation Methodssupporting

confidence: 91%

Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation

Zhang

Lü

Pei

et al. 2017

Journal of Nanomaterials

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“…On the other hand, for vacancies, a dominant spatial correlation is found at the fourth nearest neighbor distance (NN4). The correlation of vacancies at NN4 was also observed for displacement cascades in Fe [14]. From this analysis, we take NN3 and NN4 as the clustering cutoff for SIAs and vacancies, respectively and use this as a default through the remainder of this article.…”

Section: Defect Clusteringmentioning

confidence: 99%

Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations

Setyawan

Nandipati

Roche

et al. 2015

Journal of Nuclear Materials

112

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Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty one data points of primary knock-on atom (PKA) energies ranging from 100 eV (sub-threshold energy) to 100 keV (∼780×E d , where E d is the average displacement threshold energy) have been completed at 300 K, 1025 K and 2050 K. Within this range of PKA energies, two regimes of power-law energy-dependence of the defect production are observed. A distinct power-law exponent characterizes the number of Frenkel pairs produced within each regime. The two regimes intersect at a transition energy which occurs at approximately 250×E d . The transition energy also marks the onset of the formation of large self-interstitial atom (SIAs) clusters (size 14 or more). The observed defect clustering behavior is asymmetric, with SIA clustering increasing with temperature, while the vacancy clustering decreases. This asymmetry increases with temperature such that at 2050 K (∼0.5T m ) practically no large vacancy clusters are formed, meanwhile large SIA clusters appear in all simulations. The implication of such asymmetry on the long-term defect survival and damage accumulation is discussed. In addition, rare <100>{110} SIA loops are observed.

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“…The simulations can be done in the micro-canonical ensemble with PBCs as in, for instance, References 54 through 57 or at constant pressure. [48,58] At the beginning of the collision phase, the time-step has to be carefully monitored in order to keep the total energy constant. It is usually taken to be of the order of 10 À17 seconds and can be increased to 10 À15 seconds during the cooling of the cascade.…”

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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Primary damage formation in bcc iron

Cited by 277 publications

References 18 publications

Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation

Evaluation of Mechanical Properties of Σ5(210)/[001] Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation

Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations

Modeling Microstructure and Irradiation Effects

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