Insights from atomistic models on loop nucleation and growth in α-Fe thin films under Fe+ 100 keV irradiation

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Insights from atomistic models on loop nucleation and growth in α-Fe thin films under Fe+ 100 keV irradiation. / Malerba, Lorenzo; Balbuena, J.P.; Aliaga, Maria J.; Hernández-Mayoral, Mercedes; Martin-bragado, Ignacio; Caturla, Maria José.

In: Journal of Nuclear Materials, Vol. 521, 01.08.2019, p. 71-80.

Research output: Contribution to journalArticle

Harvard

Malerba, L, Balbuena, JP, Aliaga, MJ, Hernández-Mayoral, M, Martin-bragado, I & Caturla, MJ 2019, 'Insights from atomistic models on loop nucleation and growth in α-Fe thin films under Fe+ 100 keV irradiation', Journal of Nuclear Materials, vol. 521, pp. 71-80. https://doi.org/10.1016/j.jnucmat.2019.04.030

APA

Malerba, L., Balbuena, J. P., Aliaga, M. J., Hernández-Mayoral, M., Martin-bragado, I., & Caturla, M. J. (2019). Insights from atomistic models on loop nucleation and growth in α-Fe thin films under Fe+ 100 keV irradiation. Journal of Nuclear Materials, 521, 71-80. https://doi.org/10.1016/j.jnucmat.2019.04.030

Vancouver

Malerba L, Balbuena JP, Aliaga MJ, Hernández-Mayoral M, Martin-bragado I, Caturla MJ. Insights from atomistic models on loop nucleation and growth in α-Fe thin films under Fe+ 100 keV irradiation. Journal of Nuclear Materials. 2019 Aug 1;521:71-80. https://doi.org/10.1016/j.jnucmat.2019.04.030

Author

Malerba, Lorenzo ; Balbuena, J.P. ; Aliaga, Maria J. ; Hernández-Mayoral, Mercedes ; Martin-bragado, Ignacio ; Caturla, Maria José. / Insights from atomistic models on loop nucleation and growth in α-Fe thin films under Fe+ 100 keV irradiation. In: Journal of Nuclear Materials. 2019 ; Vol. 521. pp. 71-80.

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@article{7e00061ea0b94cf2b5288392715d0e38,
title = "Insights from atomistic models on loop nucleation and growth in α-Fe thin films under Fe+ 100 keV irradiation",
abstract = "The question of how loops nucleate and grow in α-Fe under irradiation is addressed using object kinetic Monte Carlo with parameters from molecular dynamics and density functional theory calculations. Two models are considered for the formation of <100> loops, both based on recent atomistic simulations. In one model <100> loops are formed by the interaction between ½<111> loops. In a second model small interstitial clusters, nucleated in the collision cascade, can grow as <100> or ½<111> loops. Comparing results from the calculations to experimental measurements of loop densities, ratios and sizes produced by Fe+ 100 keV irradiation of UHP Fe thin films at room temperature, the validity of the models is assessed. For these experimental conditions, the reaction model does not seem to be very efficient in the production of <100> loops due to the fast recombination of ½<111> loops to surfaces. Therefore, in our thin film simulations (at very low carbon concentrations) most <100> loops are a result of the nucleation model. In bulk simulations this effect could change since the probability of interactions between ½<111> loops would increase. Moreover, simulations show that total visible cluster concentration depends strongly on sample thickness and carbon content, while crystal orientation does not seem to have a significant role. Finally, the ratio of <100> to ½<111> visible clusters changes with increased carbon concentration.",
keywords = "Monte Carlo simulation, Ion irradiation, Iron, Irradiation effect, In situ transmission, Electron microscopy",
author = "Lorenzo Malerba and J.P. Balbuena and Aliaga, {Maria J.} and Mercedes Hern{\'a}ndez-Mayoral and Ignacio Martin-bragado and Caturla, {Maria Jos{\'e}}",
note = "Score=10",
year = "2019",
month = "8",
day = "1",
doi = "10.1016/j.jnucmat.2019.04.030",
language = "English",
volume = "521",
pages = "71--80",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",

}

RIS - Download

TY - JOUR

T1 - Insights from atomistic models on loop nucleation and growth in α-Fe thin films under Fe+ 100 keV irradiation

AU - Malerba, Lorenzo

AU - Balbuena, J.P.

AU - Aliaga, Maria J.

AU - Hernández-Mayoral, Mercedes

AU - Martin-bragado, Ignacio

AU - Caturla, Maria José

N1 - Score=10

PY - 2019/8/1

Y1 - 2019/8/1

N2 - The question of how loops nucleate and grow in α-Fe under irradiation is addressed using object kinetic Monte Carlo with parameters from molecular dynamics and density functional theory calculations. Two models are considered for the formation of <100> loops, both based on recent atomistic simulations. In one model <100> loops are formed by the interaction between ½<111> loops. In a second model small interstitial clusters, nucleated in the collision cascade, can grow as <100> or ½<111> loops. Comparing results from the calculations to experimental measurements of loop densities, ratios and sizes produced by Fe+ 100 keV irradiation of UHP Fe thin films at room temperature, the validity of the models is assessed. For these experimental conditions, the reaction model does not seem to be very efficient in the production of <100> loops due to the fast recombination of ½<111> loops to surfaces. Therefore, in our thin film simulations (at very low carbon concentrations) most <100> loops are a result of the nucleation model. In bulk simulations this effect could change since the probability of interactions between ½<111> loops would increase. Moreover, simulations show that total visible cluster concentration depends strongly on sample thickness and carbon content, while crystal orientation does not seem to have a significant role. Finally, the ratio of <100> to ½<111> visible clusters changes with increased carbon concentration.

AB - The question of how loops nucleate and grow in α-Fe under irradiation is addressed using object kinetic Monte Carlo with parameters from molecular dynamics and density functional theory calculations. Two models are considered for the formation of <100> loops, both based on recent atomistic simulations. In one model <100> loops are formed by the interaction between ½<111> loops. In a second model small interstitial clusters, nucleated in the collision cascade, can grow as <100> or ½<111> loops. Comparing results from the calculations to experimental measurements of loop densities, ratios and sizes produced by Fe+ 100 keV irradiation of UHP Fe thin films at room temperature, the validity of the models is assessed. For these experimental conditions, the reaction model does not seem to be very efficient in the production of <100> loops due to the fast recombination of ½<111> loops to surfaces. Therefore, in our thin film simulations (at very low carbon concentrations) most <100> loops are a result of the nucleation model. In bulk simulations this effect could change since the probability of interactions between ½<111> loops would increase. Moreover, simulations show that total visible cluster concentration depends strongly on sample thickness and carbon content, while crystal orientation does not seem to have a significant role. Finally, the ratio of <100> to ½<111> visible clusters changes with increased carbon concentration.

KW - Monte Carlo simulation

KW - Ion irradiation

KW - Iron

KW - Irradiation effect

KW - In situ transmission

KW - Electron microscopy

UR - https://ecm.sckcen.be/OTCS/llisapi.dll/overview/34440352

U2 - 10.1016/j.jnucmat.2019.04.030

DO - 10.1016/j.jnucmat.2019.04.030

M3 - Article

VL - 521

SP - 71

EP - 80

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

ER -

ID: 6726333