Models and regressions to describe primary damage in silicon carbide

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Models and regressions to describe primary damage in silicon carbide. / Bonny, Giovanni; Buongiorno, Ludovica; Bakaev, Alexander; Castin, Nicolas.

In: Scientific Reports, Vol. 10, 10483, 26.06.2020, p. 1-10.

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@article{27d042b467fe48fb9951d7b82a5b5ffa,
title = "Models and regressions to describe primary damage in silicon carbide",
abstract = "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.",
keywords = "Silicon carbide, Molecular dynamics, Cladding, Chemical vapor infiltration",
author = "Giovanni Bonny and Ludovica Buongiorno and Alexander Bakaev and Nicolas Castin",
note = "Score=10",
year = "2020",
month = "6",
day = "26",
doi = "10.1038/s41598-020-67070-x",
language = "English",
volume = "10",
pages = "1--10",
journal = "Scientific Reports",
issn = "2045-2322",
publisher = "Nature Publishing Group",

}

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TY - JOUR

T1 - Models and regressions to describe primary damage in silicon carbide

AU - Bonny, Giovanni

AU - Buongiorno, Ludovica

AU - Bakaev, Alexander

AU - Castin, Nicolas

N1 - Score=10

PY - 2020/6/26

Y1 - 2020/6/26

N2 - 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.

AB - 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.

KW - Silicon carbide

KW - Molecular dynamics

KW - Cladding

KW - Chemical vapor infiltration

UR - https://ecm.sckcen.be/OTCS/llisapi.dll/overview/39199337

U2 - 10.1038/s41598-020-67070-x

DO - 10.1038/s41598-020-67070-x

M3 - Article

VL - 10

SP - 1

EP - 10

JO - Scientific Reports

JF - Scientific Reports

SN - 2045-2322

M1 - 10483

ER -

ID: 6839128