Computer Simulation of Displacement Cascades in Nanocrystalline Ni

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

doi:10.1103/physrevlett.88.125505

Cited by 192 publications

(84 citation statements)

References 24 publications

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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: Introductionsupporting

confidence: 59%

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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Section: Introductionsupporting

confidence: 59%

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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“…These potentials, which are fitted to the experimental values of cohesive energy, lattice parameters and elastic constants, have been successfully applied in many works concerning clusters 27,28,29,30,31,32,33,34 and nanocrystalline materials. 11,23,35,36,37,38 The equations of motion in our simulations were integrated with the help of the velocity form of the Verlet algorithm 39 using a time-step h = 2 fs. All simulations were carried out at a room temperature (T = 300 K).…”

Section: A Generalmentioning

confidence: 99%

Vibrational properties of nanoscale materials: From nanoparticles to nanocrystalline materials

et al. 2003

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The vibrational density of states (VDOS) of nanoclusters and nanocrystalline materials are derived from molecular-dynamics simulations using empirical tight-binding potentials. The results show that the VDOS inside nanoclusters can be understood as that of the corresponding bulk system compressed by the capillary pressure. At the surface of the nanoparticles the VDOS exhibits a strong enhancement at low energies and shows structures similar to that found near flat crystalline surfaces. For the nanocrystalline materials an increased VDOS is found at high and low phonon energies, in agreement with experimental findings. The individual VDOS contributions from the grain centers, grain boundaries, and internal surfaces show that, in the nanocrystalline materials, the VDOS enhancements are mainly caused by the grain-boundary contributions and that surface atoms play only a minor role. Although capillary pressures are also present inside the grains of nanocrystalline materials, their effect on the VDOS is different than in the cluster case which is probably due to the inter-grain coupling of the modes via the grain-boundaries.

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“…[5] A recent study [6] has shown that enhanced radiation resistance can also be exhibited by nanoporous materials, since free surfaces can act as unsaturable defect sinks. In addition, a number of experimental [7,8] and simulation [9][10][11][12] studies have shown that bulk nanocrystalline (nc) materials * Corresponding authors. Emails: ddmorgan@wisc.edu and szlufarska@wisc.edu can exhibit enhanced radiation resistance compared with their polycrystalline counterparts due to the presence of a large volume fraction of grain boundaries (GBs).…”

mentioning

confidence: 99%