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Bending modes, elastic constants and mechanical stability of graphitic systems
Radboud University, Nijmegen.
Institut de Physique et Chimie des Matériaux, CNRS.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
Université Catholique de Louvain.
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2011 (English)In: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 49, no 1, p. 62-69Article in journal (Refereed) Published
Abstract [en]

The thermodynamic and mechanical properties of graphitic systems are strongly dependent on the shear elastic constant C44. Using state-of-the-art density functional calculations, we provide the first complete determination of their elastic constants and exfoliation energies. We show that stacking misorientations lead to a severe lowering of C44 of at least one order of magnitude. The lower exfoliation energy and the lower C44 (more bending modes) suggest that flakes with random stacking should be easier to exfoliate than the ones with perfect or rhombohedral stacking. We also predict ultralow friction behaviour in turbostratic graphitic systems.

Place, publisher, year, edition, pages
2011. Vol. 49, no 1, p. 62-69
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-6687DOI: 10.1016/j.carbon.2010.08.042ISI: 000284977500009Scopus ID: 2-s2.0-78049530747Local ID: 4f439dc0-b122-11df-a707-000ea68e967bOAI: oai:DiVA.org:ltu-6687DiVA, id: diva2:979573
Note
Validerad; 2011; 20100826 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, Sven

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