Structure and Martensitic Transformations of Hybrid sp2+sp3 Carbon Phases
Maksim I. Tingaev, Еvgeny А. Belenkov
Abstract.The geometrically optimized structures of twenty-two hybrid sp2+ sp3 carbon phases modelled of L6, L4-8, L3-12 or L4-6-12 graphene layers was calculated by the molecular mechanics method (MM+). In these compounds, all three- and four-coordinated atoms are in equivalent structural positions. Crystal phase lattices are hexagonal, orthorhombic, triclinic or monoclinic symmetry. The ratio of the number of sp3-hybridized atoms to the number of atoms in the state of sp2 hybridization in these phases varies from 0.5 to 3. After geometrical optimization by the density functional theory method (DFT), the structures of most phases were transformed into the structures of the graphene layers or the structure of diamond-like phases.
Keywords
Crystal Structure, Phase Transitions, Carbon Compounds, Ab Initio Calculations
Published online 11/15/2018, 4 pages
Copyright © 2018 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: Maksim I. Tingaev, Еvgeny А. Belenkov, ‘Structure and Martensitic Transformations of Hybrid sp2+sp3 Carbon Phases’, Materials Research Proceedings, Vol. 9, pp 174-177, 2018
DOI: https://dx.doi.org/10.21741/9781644900017-33
The article was published as article 33 of the book Shape Memory Alloys
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