Radiation resistance of nano-crystalline iron: Coupling of the fundamental segregation process and the annihilation of interstitials and vacancies near the grain boundaries

Li, Xiangyan; Liu, Wei; Xu, Yichun; Liu, C.S.; Pan, Bicai; Liang, Yunfeng; Fang, Q.F.; Chen, Junling; Luo, Guang–Nan; Lü, Guang-Hong; Wang, Zhiguang

doi:10.1016/j.actamat.2016.02.028

Cited by 68 publications

(25 citation statements)

References 39 publications

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“…the migration energy barriers of the single V/SIA inside GBs. Li et al [43] built a detailed OKMC model to study the V/ SIA behavior near iron GBs at long timescale and evaluate the contribution of the several segregation/annihilation processes to the healing radiation damage. In their model, the transitions are only considered from one stable site to another, while the transitions between two metal-stable states were neglected.…”

Section: Theoretical Results Of Cumulative Displacement Damage In Nc Wmentioning

confidence: 99%

“…The dynamic picture includes three elements including the low-energy barrier annihilation region, the quick SIA motion along the GB and the slow motion of the V to approach the GB. Such dynamic annihilation picture was originally proposed near α-iron GBs by Li et al [43] based on the results of MS, MD and object kinetic Monte Carlo (OKMC) simulations on the V/SIA diffusion and annihilation behavior. Via the concerted process of the SIA diffusion along the GB and the V migration towards the GB (processes 3 and 5), the SIA trapped at the GB does not have to be directly re-emitted from the GB to recombine the V nearby.…”

Section: Sia-v Annihilation Induced By the Coupled Motion Of The Sia mentioning

confidence: 86%

“…The IE mechanism was originally proposed in Cu GBs to explain the SIA-V annihilation near the GB [40,41]. Other researchers examined the applicability of the mechanism to the recombination of defects in W [20,22,27,28] and Fe NCs [42][43][44]. It was demonstrated that the SIA-V annihilation near GBs could proceed via a low energy barrier process (Figs.…”

Section: Interstitial Emission Induced Annihilation Near the Gbmentioning

confidence: 99%

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Interaction of radiation-induced defects with tungsten grain boundaries at across scales: a short review

Zhang

et al. 2020

Tungsten

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As promising candidates for plasma-facing materials, tungsten-based materials suffer the irradiation of high-energy neutrons in addition to the hydrogen isotopes and helium irradiation and the high-thermal flux. Radiation-produced defects, e.g. selfinterstitial atoms (SIAs) and vacancies (Vs), can induce the hardening and embrittlement of tungsten, meanwhile enhancing the retention of hydrogen isotopes and helium in tungsten. Reducing the grain size of materials to introduce a high density of defect sinks, e.g., grain boundaries (GBs) prevalent in nano-/ultrafine-crystalline materials, was demonstrated to be an effective approach for mitigating irradiation damage in tungsten. In this paper, we reviewed the theoretical advances in exploring radiation-resistance of nano-structured tungsten at across scales. It was concentrated on the results of molecular dynamics, molecular statics, and the object kinetic Monte Carlo simulations on the fundamental interaction of the radiationcreated Vs and SIAs with the GB. These mechanisms include GB-promoted V/SIA migration and SIA-V recombination, interstitial-emission induced annihilation, coupling of the V migration close to the GB with the SIA motion within the GB, and interstitial reflection by the locally dense GB structure. We proposed the remaining scientific issues on the defect-GB interactions at across scales and their relation to experimental observations. We prospected the possible trends for simulating the radiation damage accumulation and healing processes in nano-structured tungsten in terms of the development of the across-scale computational techniques and efficiency of the GB-enhanced tolerance of tungsten to irradiation under complex in-service conditions.

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Section: Theoretical Results Of Cumulative Displacement Damage In Nc Wmentioning

confidence: 99%

Section: Sia-v Annihilation Induced By the Coupled Motion Of The Sia mentioning

confidence: 86%

Section: Interstitial Emission Induced Annihilation Near the Gbmentioning

confidence: 99%

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Interaction of radiation-induced defects with tungsten grain boundaries at across scales: a short review

Zhang

et al. 2020

Tungsten

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“…Meanwhile, the understanding of how defects interact with GB at the atomic scale is still in progressing [24,[26][27][28]. In particular, while GB can provide a large energetic driving force for self-interstitial atoms (SIAs) to aggregate on the GB, the radiation-induced vacancies and their clusters (e.g., voids and SFTs) usually show a less mobility than the SIAs [10,13,22,29]. In some irradiation experiments, the vacancy defects became nearly immobile under a low-temperature condition [25,30,31].…”

mentioning

confidence: 99%

Dynamic interaction between grain boundary and stacking fault tetrahedron

et al. 2018

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We utilize molecular dynamics simulations to investigate the dynamic interaction between the grain boundary (GB) and the stacking fault tetrahedron (SFT) in bicrystal copper. The grain boundary can migrate itself under the shear strain and can serve as a sink to remove SFT. The sink efficiency of grain boundaries is sensitive to their structural characteristics. The high-angle GBs can show a great ability to remove SFT even at an extreme low temperature, while the increase of temperature can facilitate the annihilation of SFT at the low-angle GBs. This study reveals a new possible GB-mediated damage healing mechanism of irradiated materials.

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“…It is thermodynamically favorable for SIAs and vacancies to aggregate at the grain boundary, but the SIAs were found to be absorbed by the grain boundary more easily [3,[24][25][26]. Using molecular statics simulation at 0 K, Tschopp et al [25] carried out extensive energetic calculations of the segregation of SIAs and vacancies in a-Fe.…”

Section: Introductionmentioning

confidence: 99%

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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Radiation resistance of nano-crystalline iron: Coupling of the fundamental segregation process and the annihilation of interstitials and vacancies near the grain boundaries

Cited by 68 publications

References 39 publications

Interaction of radiation-induced defects with tungsten grain boundaries at across scales: a short review

Interaction of radiation-induced defects with tungsten grain boundaries at across scales: a short review

Dynamic interaction between grain boundary and stacking fault tetrahedron

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

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