Diffraction-based characterization of amorphous sp2 carbon: sensitivity to domain-like packing of nanostructures
https://doi.org/10.17586/2220-8054-2016-7-1-226-233
Abstract
We extend our method formerly suggested for structure refinement of the amorphous sp2 carbon, based on neutron or x-ray diffraction, and applied to amorphous fullerene and its derivatives produced by vacuum annealing. To diagnose heterogeneous media, the method uses the rigid body molecular dynamics simulations of the domain-like packing for a predefined set of structural blocks. Previously, the sensitivity of the results to the variability of mutual positions of these structural blocks was analyzed in two limiting cases: (A) any domain contains only identical structural blocks and (B) all domains are the identical mixtures of many different structural blocks with variable packing of the blocks. Here, we extend this analysis to intermediate cases which correspond to domains of the type “B” with the subdomains of the type “A”. Such a structuring corresponds to a partial destruction of the nanoscale structure of the sample (e.g. by low-temperature annealing).
Supporting agencies: The authors are grateful to A.P. Afanasiev, for the support of collaboration between the NRC “Kurchatov Institute” and the Center for GRID-Technologies and Distributed Computing (http://dcs.isa.ru) of the Institute for Information Transmission Problems (Kharkevich Institute) of Russian Academy of Science, V.A. Somenkov, for the guidance in the experimental part of the work, O.V. Sukhoroslov, for technical support of MathCloud computing infrastructure, M.S. Blanter and Y.V. Zubavichus, for helpful discussion of results. This work is supported by the Russian Foundation for Basic Research (projects RFBR #13-07-00987-a, #13-02-00208-a and #15-07-07901-a). The experimental work was performed using the equipment of Unique Scientific Facility “Research reactor IR-8” supported by the Russian Ministry of Science and Education (project code RFMEFI61914X0002). The most of calculations were carried out using the computational resources of the Multipurpose Computational Complex of the NRC “Kurchatov Institute” (http://computing.kiae.ru/).
About the Authors
V. S. Neverov
National Research Center “Kurchatov Institute”
Russian Federation
Russian Federation
Moscow
P. A. Borisova
National Research Center “Kurchatov Institute”
Russian Federation
Russian Federation
Moscow
A. B. Kukushkin
National Research Center “Kurchatov Institute”; National Research Nuclear University “MEPhI”
Russian Federation
Russian Federation
Moscow
V. V. Voloshinov
Institute for Information Transmission Problems (Kharkevich Institute), Russian Academy of Sciences
Russian Federation
Russian Federation
Moscow
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Review
For citations:
Neverov V.S., Borisova P.A., Kukushkin A.B., Voloshinov V.V. Diffraction-based characterization of amorphous sp2 carbon: sensitivity to domain-like packing of nanostructures. Nanosystems: Physics, Chemistry, Mathematics. 2016;7(1):226-233. https://doi.org/10.17586/2220-8054-2016-7-1-226-233
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