Preferential damage at symmetrical tilt grain boundaries in bcc iron

Pérez-Pérez, F. Javier; Smith, Roger

doi:10.1016/s0168-583x(01)00439-6

Cited by 22 publications

(14 citation statements)

References 12 publications

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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%

“…For example, displacement cascade (or collision cascade) simulations are one example of a computationally intensive simulations that requires both a large number of atoms and a long time scale for motion of defect species after the initial primary knock-on atom event. Pèrez-Pèrez and Smith used bicrystal MD simulations of a Σ17(530) grain boundary to investigate the structural rearrangement and absorption of point defects following the cascade event 31,32 . They found that there are preferential sites within the boundary where defects tended to localize and that 85% of defects within the boundary are within a few Angstroms of the grain boundary center.…”

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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“…The presence of GBs complicates such SIA movement, with larger SIA clusters, seen to move 1D in single crystals, observed moving 1D/3D in nc Ni [22] as a result of the pressure gradients present in the GBs [23]. This movement leads to their absorption at pre-existing defects [22,24], surfaces [25][26][27][28] and within GBs [29][30][31] at GB dislocations and triple junctions [31]. Therefore, understanding SIA production and mobility is vital in understanding the changes in the microstructural behaviour of materials under irradiation.…”

Section: Introductionmentioning

confidence: 99%

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

Samaras

Derlet

Swygenhoven

et al. 2006

Journal of Nuclear Materials

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“…Molecular dynamics (MD) simulations in single crystal, bicrystal, and nanocrystal structures have provided a fundamental understanding of cascade events and the production of defects in polycrystalline materials [2,3]. Atomistic simulations have also been used to examine the interaction of defects with grain boundaries [4][5][6][7][8][9].…”

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confidence: 99%

Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

et al. 2011

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Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms at all atomic positions within 20Å of the boundary, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation within the boundary of both vacancy and self-interstitial formation energies is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for interstitials to preferentially bind to grain boundary sites over vacancies. Furthermore, these results provide a valuable dataset for quantifying uncertainty bounds for various grain boundary types at the nanoscale, which can be propagated to higher scale simulations of microstructure evolution.

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Preferential damage at symmetrical tilt grain boundaries in bcc iron

Cited by 22 publications

References 12 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

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

Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

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