Atomic scale modelling of the primary damage state of irradiated fcc and bcc nanocrystalline metals

Samaras, M.; Derlet, P. M.; Swygenhoven, H. Van; Victoria, M.

doi:10.1016/j.jnucmat.2006.02.030

Cited by 90 publications

(39 citation statements)

References 57 publications

(96 reference statements)

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“…Electronic structure calculations and atomistic simulations in bicrystalline and nanocrystalline structures have provided a fundamental understanding of nanoscale details regarding point defect behavior at grain boundaries in polycrystalline materials [23][24][25][26][27][28][29][30][31][32] as well as interfaces in nano-layered metal composites [33][34][35] . Previous work has used atomistic simulations to examine the interaction of point defect and point defect clusters with grain boundaries in 2D columnar and 3D nanocrystalline metals.…”

Section: Introductionmentioning

confidence: 99%

“…Previous work has used atomistic simulations to examine the interaction of point defect and point defect clusters with grain boundaries in 2D columnar and 3D nanocrystalline metals. For example, Samaras and colleagues [24][25][26][27] have used molecular dynamics (MD) studies of nanocrystalline metals to show that grain boundaries act as sinks for self-interstitial atoms after nearby cascade events, which also leads to the formation of stacking fault tetrahedron in the grain interior for fcc Ni. Millett et al used molecular dynamics simulations of 2D columnar nanocrystalline Mo to investigate the ability of grain boundaries to act as both a sink for point defects and a source for vacancies at high homologous temperatures (T > 0.75T m ) 28,29 .…”

Section: Introductionmentioning

confidence: 99%

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Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries inα-Fe

et al. 2012

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The energetics and length scales associated with the interaction between point defects (vacancies and self-interstitial atoms) and grain boundaries in BCC Fe was explored. Molecular statics simulations were used to generate a grain boundary structure database that contained ≈ 170 grain boundaries with varying tilt and twist character. Then, vacancy and self-interstitial atom formation energies were calculated at all potential grain boundary sites within 15Å of the boundary. The present results provide detailed information about the interaction energies of vacancies and selfinterstitial atoms with symmetric tilt grain boundaries in iron and the length scales involved with absorption of these point defects by grain boundaries. Both low and high angle grain boundaries were effective sinks for point defects, with a few low-Σ grain boundaries (e.g., the Σ3{112} twin boundary) that have properties different from the rest. The formation energies depend on both the local atomic structure and the distance from the boundary center. Additionally, the effect of grain boundary energy, disorientation angle, and Σ-designation on the boundary sink strength was explored; the strongest correlation occurred between the grain boundary energy and the mean point defect formation energies. Based on point defect binding energies, interstitials have ≈ 80% more grain boundary sites per area and ≈ 300% greater site strength than vacancies. Last, the absorption length scale of point defects by grain boundaries is over a full lattice unit larger for interstitials than for vacancies (mean of 6-7Å vs. 10-11Å for vacancies and interstitials, respectively).

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries inα-Fe

et al. 2012

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“…They found that SIAs have a larger energetic driving force for binding to grain boundaries than the vacancies. Li et al [27,28] reported similar results for the segregation of SIAs and vacancies in Fe, Mo, and W. In addition, MD simulations revealed that SIAs can be absorbed by the grain boundary at the early stage of radiation damage, whereas the vacancies were observed to be less mobile at the nanosecond timescale of the MD simulations [3,24,[29][30][31][32]. While the role of the grain boundary as a defect sink has been extensively investigated in the previous research works, some recent studies have been focusing on the radiationinduced modification of GB structures and their influence on GB motion.…”

Section: Introductionmentioning

confidence: 67%

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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“…Firstly, SIAs migrate due to their high mobility and get trapped at GBs. At low temperature, the process ends at this stage, resulting in a higher vacancy density in nanostractured materials as compared to monocrystalline ones [159,183].…”

Section: Discussionmentioning

confidence: 99%

“…Refs. [158][159][160] indicate that SIAs migrate towards GBs, whilst vacancies remain in the interior of the grains. The temperature may play an important role regarding FP annihilation at the GBs, as vacancies start to diffuse at higher temperature than SIAs [46][47][48].…”

Section: Introductionmentioning

confidence: 99%

Object kinetic Monte Carlo simulations of irradiated tungsten for nuclear fusion reactors

Alberdi¹

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Atomic scale modelling of the primary damage state of irradiated fcc and bcc nanocrystalline metals

Cited by 90 publications

References 57 publications

Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries inα-Fe

Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries inα-Fe

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

Object kinetic Monte Carlo simulations of irradiated tungsten for nuclear fusion reactors

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