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

Li, Yonggang; Yang, Yang; Ding, Zhong-Jun; Zhang, Zhi; Ju, Li

doi:10.1038/srep18130

Cited by 51 publications

(29 citation statements)

References 81 publications

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“…10. Primary irradiation damage databases were tabulated using the binary collision Monte Carlo code IM3D 66 , and invoked during OKMC simulations of D. The kinetic energies of D, irradiation fluxes, irradiation time, and temperatures were calibrated according to the corresponding experimental conditions 19 .…”

Section: Ab Initio Molecular Dynamics (Md) Simulationsmentioning

confidence: 99%

Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals

Hou

Kong

et al. 2019

Nat. Mater.

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Interplay between hydrogen and nanovoids, despite long-recognized as a central aspect in hydrogen-induced damages in structural materials, remains poorly understood. Focusing on tungsten as a model BCC system, the present study, for the first time, explicitly demonstrated sequential adsorption of hydrogen adatoms on Wigner-Seitz squares of nanovoids with distinct energy levels. Interaction between hydrogen adatoms on the nanovoid surface is shown to be dominated by pairwise power law repulsion. A predictive model was established for quantitative prediction of configurations and energetics of hydrogen adatoms in nanovoids. This model, further combined with equation of states of hydrogen gas, enables prediction of hydrogen molecule formation in nanovoids. Multiscale simulations based on the predictive model were performed, showing excellent agreement with experiments. This work clarifies fundamental physics and provides full-scale predictive model for hydrogen trapping and bubbling in nanovoids, offering long-sought mechanistic insights crucial for understanding hydrogen-induced damages in structural materials.Being the most abundant element in the known universe and a typical product from corrosion, hydrogen (H) exists virtually in all service environments. The exposure of metallic materials to H-rich environments can result in numerous structural damages, including H induced cracking 1, 2 , H induced surface blistering/flaking 3-7 , and H induced porosity/swelling 8-13 , among others. These damages undesirably degrade the structural and mechanical integrity of materials 14-16 , often causing premature and even catastrophic failures 4, 6, 17 , and thus jeopardizing safety and efficiency of many applications. It's generally believed that these damages originate from interactions between H and various lattice defects. One key issue among those interactions is the H interplay with nanovoids, which promotes the formation and growth of mesoscale H bubbles and consequently leads to experimentally observable failures in structural materials 3-11, 15, 16, 18 .

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Section: Ab Initio Molecular Dynamics (Md) Simulationsmentioning

confidence: 99%

Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals

Hou

Kong

et al. 2019

Nat. Mater.

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“…When a first-generation energetic ion Z 1 interacts with target, the atomic displacements are likely created right after the hit, and roughly lasting in a timescale of t P (~femtosecond to 10 picoseconds) until all atoms come to rest 15,16 . The spatial distributions of PRDs such as vacancies c p V ðxÞ and interstitials c p I ðxÞ evolve and there is a lot of defect recombination during such period.…”

Section: Radiation Polarization Theorymentioning

confidence: 99%

Sample spinning to mitigate polarization artifact and interstitial-vacancy imbalance in ion-beam irradiation

Ren

Yang

et al. 2020

npj Comput Mater

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Accelerator-based ion-beam irradiation has been widely used to mimic the effects of neutron radiation damage in nuclear reactors. However, ion radiation is most often monodisperse in the incoming ions’ momentum direction, leading to excessive polarization in defect distribution, while the scattering under neutron irradiation is often more isotropic and has less radiation-induced polarization. Mitigation of the excess-polarization as well as the damage non-uniformity artifact might be crucial for making the simulation of neutron radiation by ion-beam radiation more realistic. In this work, a general radiation polarization theory in treating radiation as external polar stimuli is established to understand the natural material responses in different contexts, and the possibility to correct the defect polarization artifact in ion-beam irradiation. Inspired by Magic Angle Spinning in Nuclear Magnetic Resonance, we present a precise sample spinning strategy to reduce the point-defect imbalance effect in ion-beam irradiation. It can be seen that with optimized surface inclination angle and the axis of sample rotation, the vacancy-interstitial population imbalance, as well as the damage profile non-uniformity in a designated region in the target are both reduced. It is estimated that sample spinning frequency on the order of kHz should be sufficient to scramble the ion momentum monodispersity for commonly taken ion fluxes and dose rates, which is experimentally feasible.

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“…(5)) by the arc-dpa (Eqs. (14) and (15)) is still under debate. In our opinion, it faces a couple of issues.…”

Section: Choice Between Qc and Fcmentioning

confidence: 99%

“…Other modern BCA codes we are aware of include Mytrim [13], SDTrimSP [14] and IM3D [15] [16]. But it remains not very user-friendly and much more complex than BCA codes considering random material.…”

Section: Introductionmentioning

confidence: 99%

Quick calculation of damage for ion irradiation: implementation in Iradina and comparisons to SRIM

Crocombette

Wambeke

2019

EPJ Nuclear Sci. Technol.

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Binary collision approximation (BCA) calculation allows for two types of damage calculation: full cascade and quick calculations. Full cascade mode describes fully the cascades while in quick calculations, only the trajectory of the ion is followed and effective formulas give an estimation of the damage resulting from each collision of the ion. We implement quick calculation of damage in the Iradina code both for elemental and multi-component solids. Good agreement is obtained with SRIM. We show that quick calculations are unphysical in multi-component systems. The choice between full cascade and quick calculations is discussed. We advise to favour full cascade over quick calculation because it is more grounded physically and applicable to all materials. Quick calculations remain a good option for pure solids in the case of actual quantitative comparisons with neutron irradiations simulations in which damage levels are estimated with the NRT (Norgett-Robinson and Torrens) formulas.

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

Cited by 51 publications

References 81 publications

Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals

Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals

Sample spinning to mitigate polarization artifact and interstitial-vacancy imbalance in ion-beam irradiation

Quick calculation of damage for ion irradiation: implementation in Iradina and comparisons to SRIM

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