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Graphitization of amorphous carbon by swift heavy ion impacts: Molecular dynamics simulation

Kupka, K. and Leino, A. A. and Ren, W. and Vázquez, H. and Åhlgren, E. H. and Nordlund, K. and Tomut, M. and Trautmann, C. and Kluth, P. and Toulemonde, M. and Djurabekova, F. (2018):
Graphitization of amorphous carbon by swift heavy ion impacts: Molecular dynamics simulation.
In: Diamond and Related Materials, Elsevier Science Publishing, pp. 134-140, 83, ISSN 09259635,
DOI: 10.1016/j.diamond.2018.01.015,
[Online-Edition: https://doi.org/10.1016/j.diamond.2018.01.015],
[Article]

Abstract

Stable C-C bonds existing in several sp hybridizations place carbon thin films of different structural compositions among the materials most tolerant to radiation damage, for applications in extreme environments. One of such applications, solid state electron stripper foils for heavy-ion accelerators, requires the understanding of the structural changes induced by high-energy ion irradiation. Tolerance of carbon structure to radiation damage, thermal effects and stress waves due to swift heavy ion impacts defines the lifetime and operational efficiency of the foils. In this work, we analyze the consequences of a single swift heavy ion impact on two different amorphous carbon structures by means of molecular dynamic simulations. The structures are constructed by using two different recipes to exclude the correlation of the evolution of sp2-to-sp3 hybridization with the initial condition. Both initial structures contain approximately 60% of sp2-bonded carbon atoms, however, with different degree of clustering of atoms with sp3 hybridization. We simulate the swift heavy ion impact employing an instantaneous inelastic thermal spike model. The analysis of changes in density, bonding content and the number and size of carbon primitive rings reveals graphitization of the material within the ion track, with higher degree of disorder in the core and more order in the outer shell. Simulated track dimensions are comparable to those observed in small angle x-ray scattering measurements of evaporation-deposited amorphous carbon stripper foils irradiated by 1.14 GeV U ions.

Item Type: Article
Erschienen: 2018
Creators: Kupka, K. and Leino, A. A. and Ren, W. and Vázquez, H. and Åhlgren, E. H. and Nordlund, K. and Tomut, M. and Trautmann, C. and Kluth, P. and Toulemonde, M. and Djurabekova, F.
Title: Graphitization of amorphous carbon by swift heavy ion impacts: Molecular dynamics simulation
Language: English
Abstract:

Stable C-C bonds existing in several sp hybridizations place carbon thin films of different structural compositions among the materials most tolerant to radiation damage, for applications in extreme environments. One of such applications, solid state electron stripper foils for heavy-ion accelerators, requires the understanding of the structural changes induced by high-energy ion irradiation. Tolerance of carbon structure to radiation damage, thermal effects and stress waves due to swift heavy ion impacts defines the lifetime and operational efficiency of the foils. In this work, we analyze the consequences of a single swift heavy ion impact on two different amorphous carbon structures by means of molecular dynamic simulations. The structures are constructed by using two different recipes to exclude the correlation of the evolution of sp2-to-sp3 hybridization with the initial condition. Both initial structures contain approximately 60% of sp2-bonded carbon atoms, however, with different degree of clustering of atoms with sp3 hybridization. We simulate the swift heavy ion impact employing an instantaneous inelastic thermal spike model. The analysis of changes in density, bonding content and the number and size of carbon primitive rings reveals graphitization of the material within the ion track, with higher degree of disorder in the core and more order in the outer shell. Simulated track dimensions are comparable to those observed in small angle x-ray scattering measurements of evaporation-deposited amorphous carbon stripper foils irradiated by 1.14 GeV U ions.

Journal or Publication Title: Diamond and Related Materials
Volume: 83
Publisher: Elsevier Science Publishing
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Ion-Beam-Modified Materials
Date Deposited: 09 Jul 2018 11:58
DOI: 10.1016/j.diamond.2018.01.015
Official URL: https://doi.org/10.1016/j.diamond.2018.01.015
Funders: Katharina Kupka gratefully acknowledges support by BMBF (contract no. 05P12RDRBL) and HGS-HIRe Graduate School., W.R., H.V. and K.N. acknowledge funding from the Academy of Finland project HISCON., We also thank the CSC-IT Center for Science Ltd for the generous grants of computer time., PK acknowledges the Australian Research Council for financial support., Part of this research was undertaken on the SAXS/WAXS beamline at the Australian Synchrotron.
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