Simulating radiation damage cascades in graphite

Christie, H. J.; Robinson, Marc; Roach, Daniel L.; Ross, D.K.; Suarez-Martinez, Irène; Marks, Nigel A.

doi:10.1016/j.carbon.2014.09.031

Cited by 53 publications

(33 citation statements)

References 46 publications

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“…Fig. 6 shows a time series of images for the 1 keV cascade, demonstrating the fractal-like character of the trajectories as discussed in detail in [8]. The PKA is initiated in the bottom-right region of Fig.…”

Section: N-body Systemmentioning

confidence: 76%

“…Long-range aspherical terms in the latter allow EDIP to accurately describe the pathway between graphite and diamond, enabling an accurate description of liquid, amorphous and crystalline forms of carbon, including nanodiamonds [9], nanotubes [10], glassy carbon [11] and carbon onions [12,13]. To describe close-approach interactions present in a radiation damage cascade the EDIP potential smoothly switches across to the Ziegler-Biersack-Littmark (ZBL) pair potential [14] as first employed in [15,16] and described in detail in [8]. All calculations were performed in an NVE ensemble and the Verlet integrator was used.…”

Section: N-body Systemmentioning

confidence: 99%

“…The results, reported in detail elsewhere [8], were dependent on the availability of a robust variable timestep algorithm that could cope with primary knock-on atoms spanning a wide energy range. Having surveyed the literature it became apparent that there was no simple algorithm and/or routine which enabled the MD user to ''set-and-forget'' the variable timestep and have confidence that the result was not dependent on empirical parameters and/or functional forms.…”

Section: Introductionmentioning

confidence: 99%

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Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes

Marks

Robinson

2015

Nuclear Instruments and Methods in Physics Research Section B:

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a b s t r a c tA simple, yet robust variable timestep algorithm is developed for use in molecular dynamics simulations of energetic processes. Single-particle Kepler orbits are studied to study the relationship between trajectory properties and the critical timestep for constant integration error. Over a wide variety of conditions the magnitude of the maximum force is found to correlate linearly with the inverse critical timestep. Other quantities used in the literature such as the time derivative of the force and the product of the velocity and force also show reasonable correlations, but not to the same extent. Application of the corresponding metric jjF max jjDt in molecular dynamics simulation of radiation damage in graphite shows that the scheme is both straightforward to implement and effective. In tests on a 1 keV cascade the timestep varies by over two orders of magnitude with minimal loss of energy conservation.

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Section: N-body Systemmentioning

confidence: 76%

Section: N-body Systemmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes

Marks

Robinson

2015

Nuclear Instruments and Methods in Physics Research Section B:

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“…simulations of the impact of energetic particles on graphite [13][14][15][16][17] tend to confirm the formation of pinned interstitial atoms. However, these theoretical and simulation studies are limited to primary damage, in which only a small fraction of the atoms are displaced (10 −2 in Ref.…”

Section: A C C E P T E D Accepted Manuscriptmentioning

confidence: 86%

“…using TEM and DFT [55]) and graphite (25 eV using MD simulations [16,50]). A last point to mention here is that, for simplicity and because of lack of available data, we have considered here that the dose is a linear function of irradiation time (or electron fluence).…”

Section: A C C E P T E D Accepted Manuscriptmentioning

confidence: 99%

A time-dependent atomistic reconstruction of severe irradiation damage and associated property changes in nuclear graphite

Farbos

Freeman

Hardcastle

et al. 2017

Carbon

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A time-dependent atomistic reconstruction of severe irradiation damage and associated property changes in nuclear graphite, Carbon (2017Carbon ( ), doi: 10.1016Carbon ( /j.carbon.2017 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Further validation of the models is provided via a comparison of simulated and experimental data from irradiated material such as: HRTEM images, carbon K-edge electron energy loss spectra, dose rate and stored energies.

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Radiation effects on two-dimensional materials

Walker

Shi

Cruz‐Silva

et al. 2016

Phys. Status Solidi A

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The effects of electromagnetic and particle irradiation on two‐dimensional materials (2DMs) are discussed in this review. Radiation creates defects that impact the structure and electronic performance of materials. Determining the impact of these defects is important for developing 2DM‐based devices for use in high‐radiation environments, such as space or nuclear reactors. As such, most experimental studies have been focused on determining total ionizing dose damage to 2DMs and devices. Total dose experiments using X‐rays, gamma rays, electrons, protons, and heavy ions are summarized in this review. We briefly discuss the possibility of investigating single event effects in 2DMs based on initial ion beam irradiation experiments and the development of 2DM‐based integrated circuits. Additionally, beneficial uses of irradiation such as ion implantation to dope materials or electron‐beam and helium‐beam etching to shape materials have begun to be used on 2DMs and are reviewed as well. For non‐ionizing radiation, such as low‐energy photons, we review the literature on 2DM‐based photo‐detection from terahertz to UV. The majority of photo‐detecting devices operate in the visible and UV range, and for this reason they are the focus of this review. However, we review the progress in developing 2DMs for detecting infrared and terahertz radiation.

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Simulating radiation damage cascades in graphite

Cited by 53 publications

References 46 publications

Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes

Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes

A time-dependent atomistic reconstruction of severe irradiation damage and associated property changes in nuclear graphite

Radiation effects on two-dimensional materials

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