Atomistic understanding of helium behaviors at grain boundaries in vanadium

Yang, Yongqing; Ding, Jing; Zhang, Hualei; Mei, Xianxiu; Huang, Shaosong

doi:10.1016/j.commatsci.2018.11.036

Cited by 14 publications

(9 citation statements)

References 45 publications

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“…PBCs are applied along the two directions parallel to the GB plane, and a shrink-wrapped boundary condition is applied in the direction perpendicular to the GB plane. P 3(111) STGB in bcc metals is one of the most representative GBs and has been extensively studied [3,[29][30][31][32].…”

Section: Models and Methodsmentioning

confidence: 99%

“…GBs usually play as effective defect sinks in facilitating the radiation resistance of materials [3][4][5]. The formation energy of defects is reduced nearby the GB, resulting in trapping or annihilation progresses [29][30][31].…”

Section: Gb Effects On the Evolution Of Titaniumvacancy Complexmentioning

confidence: 99%

“…These point defects interact strongly with solute atoms, changing the diffusion and distribution properties of solutes [2]. A typical phenomenon of the solutes redistribution is radiation-induced segregation (RIS) [3][4][5], which takes place at point defect sinks such as grain boundaries (GBs). The point defects and solutes can also accumulate and form clusters based on their interactions, thereby facilitating the segregation at defect sinks [6,7].…”

Section: Introductionmentioning

confidence: 99%

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The structure evolution of titanium–vacancy complex in a vanadium-based alloy

Tang

Guo

2020

J Mater Sci

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Under irradiation conditions, excess point defects interact strongly with the solute atoms in fusion reactor materials. The solutes can bind with point defects and form clusters such as solute-vacancy complexes. The evolution of these complexes at long timescale significantly influences the mechanical properties of the irradiated materials. In this study, we mainly use climbing image nudged elastic band method to investigate the evolution and migration of titaniumvacancy complexes in a vanadium-based alloy. The transition pathways associated with atomic trajectories of complex evolution in bulk and in grain boundary vicinity are calculated. Results show that both basin energies and transition barriers are affected when a complex is in grain boundary vicinity. The evolution is revealed to be driven by multiple titanium-vacancy interactions synergistically. The migration is supposed to be induced by two mechanisms: the vacancy reorientation jumps and complex dissociation-reformation which are both based on titanium-vacancy interactions. This research contributes to the understanding of solute diffusion and early-stage radiation defects in vanadium-based alloys.

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Section: Models and Methodsmentioning

confidence: 99%

Section: Gb Effects On the Evolution Of Titaniumvacancy Complexmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The structure evolution of titanium–vacancy complex in a vanadium-based alloy

Tang

Guo

2020

J Mater Sci

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“…Dense metallic membranes are applied in high-purity hydrogen separation from gaseous mixtures and are likely to form hydrides, especially at high hydrogen partial pressures, thus degrading the mechanical properties of these membranes 6,7 . Similarly, the structural materials used in fusion and fission reactors generate several hydrogen impurities and vacancies that result in H bubble formation and blistering, embrittlement, and swellings, thus reducing the mechanical properties of plasma-facing materials 8,9,10 .…”

Section: Introductionmentioning

confidence: 99%

Influence of Nickel Addition on the Stability, Trapping, and Diffusion Behaviour of Hydrogen in Vanadium: A First-Principles Investigation

Qin¹,

Liu²,

Zhao³

et al. 2021

Preprint

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Hydrogen embrittlement causes deterioration of materials used in hydrogen energy systems. Alloying is an effective means for overcoming this issue. In this study, the first-principles calculation method was used to investigate the effects of alloying Ni on the stability, dissolution, trapping, and diffusion behaviour of interstitial/vacancy H atoms in V. The calculated phonon spectra and solution energies of the vacancy/interstitial H atoms revealed that the V–Ni phase was dynamically and thermodynamically stable, and Ni addition could reduce the stability of V hydrides and improve their resistance to H embrittlement. H atoms in the interstitials and vacancies preferentially occupied the tetrahedral interstitial site (TIS) and octahedral interstitial site (OIS) with the lowest solution energies and diffused along the TIS → TIS and OIS → OIS paths with the minimum diffusion barrier energies. The trapping energy of the vacancy H atoms indicated that the addition of Ni could reduce the H trapping capability of the vacancies and suppress the retention of H in V. Detailed analysis of the calculated H diffusion barriers indicated that the presence of monovacancy defects blocked the diffusion of H atoms more than the presence of interstitials, and Ni doping did not enhance the H diffusion coefficient.

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“…With the development of numerical simulation capability and advanced experimental equipment, the mysterious veil covering the fundamental mechanisms of irradiation-hardening and embrittlement has been gradually unveiled in recent years. Numerical simulation of the irradiation effect on mechanical degradation at various spatial and temporal scales needs a combination of different approaches, e.g., ab-initio calculations [27,28], molecular dynamics [29][30][31][32][33], dislocation dynamics [34][35][36], and finite element simulation [37][38][39][40], etc. At atomic scale, it has become convenient to study the fundamental mechanisms related to the generation and evolution of irradiation defects, as well as their interaction with dislocations and microstructures under different irradiation conditions, which can be compared with the experimental observations at macro scale for both irradiation-hardening and embrittlement [29,35,38].…”

Section: Introductionmentioning

confidence: 99%

Fundamental Mechanisms for Irradiation-Hardening and Embrittlement: A Review

Xiao

2019

Metals

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It has long been recognized that exposure to irradiation environments could dramatically degrade the mechanical properties of nuclear structural materials, i.e., irradiation-hardening and embrittlement. With the development of numerical simulation capability and advanced experimental equipment, the mysterious veil covering the fundamental mechanisms of irradiation-hardening and embrittlement has been gradually unveiled in recent years. This review intends to offer an overview of the fundamental mechanisms in this field at moderate irradiation conditions. After a general introduction of the phenomena of irradiation-hardening and embrittlement, the formation of irradiation-induced defects is discussed, covering the influence of both irradiation conditions and material properties. Then, the dislocation-defect interaction is addressed, which summarizes the interaction process and strength for various defect types and testing conditions. Moreover, the evolution mechanisms of defects and dislocations are focused on, involving the annihilation of irradiation defects, formation of defect-free channels, and generation of microvoids and cracks. Finally, this review closes with the current comprehension of irradiation-hardening and embrittlement, and aims to help design next-generation irradiation-resistant materials.

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Atomistic understanding of helium behaviors at grain boundaries in vanadium

Cited by 14 publications

References 45 publications

The structure evolution of titanium–vacancy complex in a vanadium-based alloy

The structure evolution of titanium–vacancy complex in a vanadium-based alloy

Influence of Nickel Addition on the Stability, Trapping, and Diffusion Behaviour of Hydrogen in Vanadium: A First-Principles Investigation

Fundamental Mechanisms for Irradiation-Hardening and Embrittlement: A Review

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Atomistic understanding of helium behaviors at grain boundaries in vanadium

Cited by 14 publications

References 45 publications

The structure evolution of titanium–vacancy complex in a vanadium-based alloy

The structure evolution of titanium–vacancy complex in a vanadium-based alloy

Influence of Nickel Addition&nbsp;on&nbsp;the Stability, Trapping, and Diffusion Behaviour of Hydrogen in&nbsp;Vanadium: A First-Principles Investigation

Fundamental Mechanisms for Irradiation-Hardening and Embrittlement: A Review

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Influence of Nickel Addition on the Stability, Trapping, and Diffusion Behaviour of Hydrogen in Vanadium: A First-Principles Investigation