Simulating radiation damage in a bcc Fe system with embedded yttria nanoparticles

Lazauskas, Tomas; Kenny, Steven D.; Smith, Roger; Nagra, Gurpreet; Dholakia, Manan; Valsakumar, M. C.

doi:10.1016/j.jnucmat.2013.02.016

Cited by 13 publications

(10 citation statements)

References 17 publications

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“…This is attributed to the fact that Y 2 O 3 nanoparticles have lower atomic density (6.68 × 10 22 atoms/cm 3 ) compared to that of the steel matrix (8.388 × 10 22 atoms/cm 3 ), and higher displacement energies of Y and O (57 eV 37 ) compared to that of Fe (40 eV 45 ). The minor enhancement of DPA intensity behind the void and the larger Y 2 O 3 nanoparticles was also found in MD 36 , which originates from the overlapping DPAs generated by the penetrating ions though the void/nanoparticle and the ions directly transporting in the iron matrix nearby, as shown in Fig. 8(a) .…”

Section: Resultsmentioning

confidence: 68%

“…ODS steels with yttria (Y 2 O 3 ) nanoparticles have been shown to be a new class of radiation resistant, high-strength nuclear materials 2 32 33 34 35 36 37 . The radiation resistance mechanisms associated with the embedded nanoparticles are still somewhat controversial.…”

Section: Resultsmentioning

confidence: 99%

“…Innovations in nanostructured materials may yield great gains in radiation resistance 2 3 4 5 due to their high sink strength originating from the large interface-to-volume ratio, as interfaces/surfaces are efficient venues for the trapping and recombination of radiation-induced mobile point/line defects 6 7 . Recently, many experimental and theoretical studies have been dedicated to engineering the radiation tolerance of different kinds of nanostructured nuclear materials, such as nanocrystals 8 9 10 11 12 13 14 , multilayers 15 16 17 18 19 20 21 22 , nanoporous solids 23 24 25 26 , nanowires 27 28 29 30 31 , oxide dispersion strengthened (ODS) steels 32 33 34 35 36 37 , nano-surface reconstruction of plasma-facing materials (PFMs) 38 39 40 and others 41 42 43 . Understanding the radiation response of these materials requires precise knowledge of the primary radiation damage induced in their complex three-dimensional (3D) geometries.…”

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confidence: 99%

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IM3D: A parallel Monte Carlo code for efficient simulations of primary radiation displacements and damage in 3D geometry

Yang

Ding

et al. 2015

Sci Rep

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SRIM-like codes have limitations in describing general 3D geometries, for modeling radiation displacements and damage in nanostructured materials. A universal, computationally efficient and massively parallel 3D Monte Carlo code, IM3D, has been developed with excellent parallel scaling performance. IM3D is based on fast indexing of scattering integrals and the SRIM stopping power database, and allows the user a choice of Constructive Solid Geometry (CSG) or Finite Element Triangle Mesh (FETM) method for constructing 3D shapes and microstructures. For 2D films and multilayers, IM3D perfectly reproduces SRIM results, and can be ∼102 times faster in serial execution and > 104 times faster using parallel computation. For 3D problems, it provides a fast approach for analyzing the spatial distributions of primary displacements and defect generation under ion irradiation. Herein we also provide a detailed discussion of our open-source collision cascade physics engine, revealing the true meaning and limitations of the “Quick Kinchin-Pease” and “Full Cascades” options. The issues of femtosecond to picosecond timescales in defining displacement versus damage, the limitation of the displacements per atom (DPA) unit in quantifying radiation damage (such as inadequacy in quantifying degree of chemical mixing), are discussed.

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Section: Resultsmentioning

confidence: 68%

Section: Resultsmentioning

confidence: 99%

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confidence: 99%

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IM3D: A parallel Monte Carlo code for efficient simulations of primary radiation displacements and damage in 3D geometry

Yang

Ding

et al. 2015

Sci Rep

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“…66, 1 keV cascades were carried out in the same way as described in [25]. Of these, 10 representative cases were chosen and further evolved by otf-KMC using the constant and calculated prefactors.…”

Section: Influence Of the Prefactor During Long-time Scale Simulationmentioning

confidence: 99%

Influence of the prefactor to defect motion inα-Iron during long time scale simulations

Lazauskas¹,

Kenny²,

Smith³

2014

J. Phys.: Condens. Matter

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We present a study of the influence of the prefactor in the Arrhenius equation for the long time scale motion of defects in α-Fe. It is shown that calculated prefactors vary widely between different defect types and it is thus important to determine these accurately when implementing on-the-fly kinetic Monte Carlo (otf-KMC) simulations. The results were verified by reproducing many events using Molecular Dynamics (MD) and Temperature-Accelerated Dynamics (TAD). The calculated prefactor was shown to increase the relative interstitial-vacancy diffusion rates by an order of magnitude compared to the assumption of a constant prefactor value and the ordering of the rate table for the interstitial defect migration mechanisms was also changed. In addition, low prefactor values were observed for the 4 interstitial dumbbells configuration with low barrier transitions.

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“…15 MD simulations have been used for studying radiation damage in a variety of materials. 16,17 Typically, in a non-accelerated classical MD simulation, it is possible to calculate the trajectories of atoms for a maximum of a few nanoseconds for a small system. As the damage due to irradiation by swift ions is a highly non-equilibrium process, its simulation requires a large number of atoms ($100 000 to a few millions depending on the swift ion energy) in order to obtain proper dynamics of the atoms.…”

Section: Introductionmentioning

confidence: 99%

Nonlinear effects in defect production by atomic and molecular ion implantation

David

Anto

Dholakia

et al. 2015

Journal of Applied Physics

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Articles you may be interested inChemical effect of Si+ ions on the implantation-induced defects in ZnO studied by a slow positron beam J. Appl. Phys. 113, 043506 (2013); 10.1063/1.4789010 Fluence, flux, and implantation temperature dependence of ion-implantation-induced defect production in 4H-SiC J. Appl. Phys. 97, 033513 (2005); 10.1063/1.1844618 Identification of vacancy-oxygen complexes in oxygen-implanted silicon probed with slow positrons J. Appl. Phys. 95, 3404 (2004); 10.1063/1.1652241 Vacancy-related defect distributions in 11 B -, 14 N -, and 27 Al -implanted 4H-SiC: Role of channelingThis report deals with studies concerning vacancy related defects created in silicon due to implantation of 200 keV per atom aluminium and its molecular ions up to a plurality of 4. The depth profiles of vacancy defects in samples in their as implanted condition are carried out by Doppler broadening spectroscopy using low energy positron beams. In contrast to studies in the literature reporting a progressive increase in damage with plurality, implantation of aluminium atomic and molecular ions up to Al 3 , resulted in production of similar concentration of vacancy defects. However, a drastic increase in vacancy defects is observed due to Al 4 implantation. The observed behavioural trend with respect to plurality has even translated to the number of vacancies locked in vacancy clusters, as determined through gold labelling experiments. The impact of aluminium atomic and molecular ions simulated using MD showed a monotonic increase in production of vacancy defects for cluster sizes up to 4. The trend in damage production with plurality has been explained on the basis of a defect evolution scheme in which for medium defect concentrations, there is a saturation of the as-implanted damage and an increase for higher defect concentrations. V C 2015 AIP Publishing LLC. [http://dx.

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Simulating radiation damage in a bcc Fe system with embedded yttria nanoparticles

Cited by 13 publications

References 17 publications

IM3D: A parallel Monte Carlo code for efficient simulations of primary radiation displacements and damage in 3D geometry

IM3D: A parallel Monte Carlo code for efficient simulations of primary radiation displacements and damage in 3D geometry

Influence of the prefactor to defect motion inα-Iron during long time scale simulations

Nonlinear effects in defect production by atomic and molecular ion implantation

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