Diffusion of He interstitials in grain boundaries in α-Fe

Gao, Fei; Heinisch, Howard L.; Kurtz, Richard J.

doi:10.1016/j.jnucmat.2006.02.015

Cited by 92 publications

(67 citation statements)

References 19 publications

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“…Kurtz and Heinisch also found that the maximum He binding energy increases linearly with the grain boundary excess free volume, similar to prior work in fcc nickel. 59 In subsequent studies, Gao, Heinisch, and Kurtz 49 found a relationship between the maximum binding energy and grain boundary energy as well. Additionally, Gao et al started to detail the diffusion trajectories of interstitial and substitutional He atoms along a R3 and R11 grain boundary and found that the dimensionality of migration of interstitial He may depend on temperature (e.g., in the R3(112) boundary).…”

Section: Introductionmentioning

confidence: 90%

“…[40][41][42][43][44][45][46][47] Despite this fact, there have been relatively few studies that have focused on He interactions with grain boundaries. [48][49][50][51][52][53][54][55][56][57][58] These prior works have been significant for understanding the migration paths and mechanisms of He for a few boundaries using the dimer method, 49,51 understanding migration of interstitial He in different grain boundaries using molecular dynamics, 52 understanding how the grain boundary strength is affected by He 53,54 or He bubbles, 55 or understanding the diffusion and stability of He defects in grain boundaries using first principles. 56,57 For instance, Kurtz and Heinisch 48 used a Finnis-Sinclair potential (detailed in Morishita et al 14 ) to show that interstitial He was more strongly bound to the grain boundary core than substitutional He.…”

Section: Introductionmentioning

confidence: 99%

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Binding of HenV clusters to α-Fe grain boundaries

Tschopp

Gao

Solanki³

2014

Journal of Applied Physics

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Articles you may be interested inBinding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in - The objective of this research is to explore the formation/binding energetics and length scales associated with the interaction between He n V clusters and grain boundaries in bcc a-Fe. In this work, we calculated formation/binding energies for 1-8 He atoms in a monovacancy at all potential grain boundary (GB) sites within 15 Å of the ten grain boundaries selected (122106 simulations total). The present results provide detailed information about the interaction energies and length scales of 1-8 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. First, the R3(112) "twin" GB has significantly lower binding energies for all He n V clusters than all other boundaries in this study. For all grain boundary sites, the effect of the local environment surrounding each site on the He n V formation and binding energies decreases with an increasing number of He atoms in the He n V cluster. Based on the calculated dataset, we formulated a model to capture the evolution of the formation and binding energy of He n V clusters as a function of distance from the GB center, utilizing only constants related to the maximum binding energy and the length scale. V C 2014 AIP Publishing LLC.

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Section: Introductionmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Binding of HenV clusters to α-Fe grain boundaries

Tschopp

Gao

Solanki³

2014

Journal of Applied Physics

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“…For example, motion of He interstitials in GB of iron has been investigated by Gao and coworkers. 141 A series of MD simulation shows that the maximum binding energy for substitutional/interstitial He atoms and the GB are highly correlated. By¯nding the activation energy of He atoms during di®usion, He interstitials are mobile in the GB.…”

Section: Grain Boundariesmentioning

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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“…The radiation tolerance of nanocrystalline materials strongly depends on the diffusion, segregation, and annihilation of SIAs and vacancies near the grain boundary. The fundamental processes have been extensively studied by atomistic simulations to examine the interaction of defects with grain boundary at the nanoscale [19][20][21][22][23]. Samaras et al [19] conducted molecular dynamics (MD) simulation in nanocrystalline Ni to study the movement of collision cascade induced SIAs and their annihilation at the grain boundary.…”

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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Diffusion of He interstitials in grain boundaries in α-Fe

Cited by 92 publications

References 19 publications

Binding of HenV clusters to α-Fe grain boundaries

Binding of HenV clusters to α-Fe grain boundaries

Molecular Dynamics Simulation of Iron — A Review

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

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