Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC

Liu, Cheng; Szlufarska, Izabela

doi:10.1016/j.jnucmat.2018.07.010

Cited by 22 publications

(9 citation statements)

References 64 publications

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“…Figure 5 shows the Wiger-Seitz defect identification method, calculated separately for Frenkel pairs (one vacant and one interstitial atom), silicon vacant atoms (

), carbon vacant atoms (

), silicon interstitial atoms (

), carbon interstitial atoms (

), silicon anti-substitial atoms (

) and carbon anti-substitial atoms (

), respectively, where the cluster formation has a search radius of 0.22 nm [ 22 , 34 , 35 ].…”

Section: Modelling Of 6h-sic and Experimental Designmentioning

confidence: 99%

“…In terms of simulations, J.B.Casady et al, studied the displacement threshold energy of SiC lattice atoms [ 19 , 20 , 21 ]. Liu C et al studied the 3C-SiC irradiation cascade effect and summarised the distribution law of defect clusters [ 22 ]. Liao W et al studied the effect of 6H-SiC at different irradiation energies on the irradiation cascade effect.…”

Section: Introductionmentioning

confidence: 99%

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Simulation of the Irradiation Cascade Effect of 6H-SiC Based on Molecular Dynamics Principles

et al. 2023

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When semiconductor materials are exposed to radiation fields, cascade collision effects may form between the radiation particles in the radiation field and the lattice atoms in the target material, creating irradiation defects that can lead to degradation or failure of the performance of the device. In fact, 6H-SiC is one of the typical materials for third-generation broadband semiconductors and has been widely used in many areas of intense radiation, such as deep space exploration. In this paper, the irradiation cascade effect between irradiated particles of different energies in the radiation and lattice atoms in 6H-SiC target materials is simulated based on the molecular dynamics analysis method, and images of the microscopic trajectory evolution of PKA and SKA are obtained. The recombination rates of the Frenkel pairs were calculated at PKA energies of 1 keV, 2 keV, 5 keV, and 10 keV. The relationship between the number of defects, the spatial distribution pattern of defects, and the clustering of defects in the irradiation cascade effect of 6H-SiC materials with time and the energy of PKA are investigated. The results show that the clusters are dominated by vacant clusters and are mainly distributed near the trajectories of the SKA. The number and size of vacant clusters, the number of Frenkel pairs, and the intensity of cascade collisions of SKAs are positively correlated with the magnitude of the energy of the PKA. The recombination rate of Frenkel pairs is negatively correlated with the magnitude of the energy of PKA.

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“…Figure 5 shows the Wiger-Seitz defect identification method, calculated separately for Frenkel pairs (one vacant and one interstitial atom), silicon vacant atoms (

), carbon vacant atoms (

), silicon interstitial atoms (

), carbon interstitial atoms (

), silicon anti-substitial atoms (

) and carbon anti-substitial atoms (

), respectively, where the cluster formation has a search radius of 0.22 nm [ 22 , 34 , 35 ].…”

Section: Modelling Of 6h-sic and Experimental Designmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Simulation of the Irradiation Cascade Effect of 6H-SiC Based on Molecular Dynamics Principles

et al. 2023

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“…To illustrate the generality of this theory, it is also applied to the results obtained by Liu et al (the data is generated from Fig. 3 of the respective paper) 31 and added to Fig. 6b.…”

Section: Analytical Modelmentioning

confidence: 99%

“…The primary damage is generated by simulating collision cascades employing classical molecular dynamics (MD), including electronic stopping, for a primary knock-on atom (PKA) energy in the wide range 1-100 keV. Although studies describing collision cascades in SiC are available in the literature [26][27][28][29][30][31][32] , in none of those electronic stopping is accounted for, which will be shown to play an important role.…”

mentioning

confidence: 99%

Models and regressions to describe primary damage in silicon carbide

Bonny

Buongiorno

Bakaev

et al. 2020

Sci Rep

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Silicon carbide (SiC) and SiC/SiC composites are important candidate materials for use in the nuclear industry. Coarse grain models are the only tools capable of modelling defect accumulation under different irradiation conditions at a realistic time and length scale. The core of any such model is the so-called “source term”, which is described by the primary damage. In the present work, classical molecular dynamics (MD), binary collision approximation (BCA) and NRT model are applied to describe collision cascades in 3C-SiC with primary knock-on atom (PKA) energy in the range 1–100 keV. As such, BCA and NRT are benchmarked against MD. Particular care was taken to account for electronic stopping and the use of a threshold displacement energy consistent with density functional theory and experiment. Models and regressions are developed to characterize the primary damage in terms of number of stable Frenkel pairs and their cluster size distribution, anti-sites, and defect type. As such, an accurate cascade database is developed with simple descriptors. One of the main results shows that the defect cluster size distribution follows the geometric distribution rather than a power law.

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“…At the end of the collision cascade, primary damage in terms of Frenkel pair (vacancy and interstitial) might occur. Several recent studies regarding radiation damage in SiC include the effect of electronic stopping on collision cascade of SiC [12,13], defect cluster distribution in ion irradiated SiC [14], and comparison of interatomic potential for cascade simulation of SiC [15].…”

Section: Introduction mentioning

confidence: 99%

Collision Cascade and Primary Radiation Damage in Silicon Carbide: A Molecular Dynamics Study

Husnayani

Akhir²

2022

Tri Dasa Mega

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Silicon carbide (SiC) is a competitive candidate material to be used in several advanced and Generation-IV nuclear reactor designs as neutron moderator, fuel coating, cladding, or core structural material. Many studies have been performed to investigate the durability of SiC in severe environment in nuclear reactor. However, the nature and behavior of defect induced by neutron irradiation are still not fully understood. This paper is aimed to study collision cascade and primary radiation damage in SiC using molecular dynamics simulation. The potential being used was a hybrid Tersoff potential modified with Ziegler-Biersack-Littmark (ZBL) screening function. The collision cascade was let evolved for 10 ps from a Si or C primary knocked atom (PKA) located initially at the top center of a system containing 960000 atoms. The simulation was carried out at room temperature as well as at several advanced fission reactor-relevant temperatures. It was obtained that the number of C point defects were larger than the number of Si point defects. The number of stable point defect was found to be temperature-dependent. It was also obtained that the recovery of point defects was larger at high temperature (>800°C).

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Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC

Cited by 22 publications

References 64 publications

Simulation of the Irradiation Cascade Effect of 6H-SiC Based on Molecular Dynamics Principles

Simulation of the Irradiation Cascade Effect of 6H-SiC Based on Molecular Dynamics Principles

Models and regressions to describe primary damage in silicon carbide

Collision Cascade and Primary Radiation Damage in Silicon Carbide: A Molecular Dynamics Study

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