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Acta Mechanica Sinica
Erschienen in: Acta Mechanica Sinica 1/2017

10.11.2016 | Research Paper

Bending-induced extension in two-dimensional crystals

verfasst von: Douxing Pan, Yao Li, Tzu-Chiang Wang, Wanlin Guo

Erschienen in: Acta Mechanica Sinica | Ausgabe 1/2017

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Abstract

We find by ab initio simulations that significant overall tensile strain can be induced by pure bending in a wide range of two-dimensional crystals perpendicular to the bending moment, just like an accordion being bent to open. This bending-induced tensile strain increases in a power law with bent curvature and can be over 20% in monolayered black phosphorus and transition metal dichalcogenides at a moderate curvature of \(2\,\hbox {nm}^{-1}\) but more than an order weaker in graphene and hexagon boron nitride. This accordion effect is found to be a quantum mechanical effect raised by the asymmetric response of chemical bonds and electron density to the bending curvature.
Vorheriger Artikel Experimental investigations of mechanical and reaction responses for drop-weight impacted energetic particles
Nächster Artikel A universal method to calculate the surface energy density of spherical surfaces in crystals

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Fußnoten
1
The energy and force convergence criteria are set at \(10^{-4}\) eV and 0.1 eV/nm, respectively. The kinetic energy cutoff for the plane wave basis set is adopted as 450 eV, which guarantees that the absolute energies converge to around 2  MeV. The reciprocal space for the unit cell of BP is meshed at \(14 \times 10 \times 1\) using Monkhorst-Pack meshes centered at the \(\varGamma \) point. For one-dimensional periodic cells, a vacuum space of 2  nm is included for all tubes and a dense k-point mesh (\(1 \times 1 \times 12\)) is used for Brillouin zone sampling. The lattice constants in all directions are fully optimized for all tubes.
 
2
See supplemental material for the determination of the lengths of the outer and inner half-layers of bent BP monolayers, bending-induced asymmetrical partial charge distribution, the bending to tensile deformation in other transitional metal dichalcogenides, the influence of finite temperature on the bending deformation, and the bending rigidity of monolayered BP with fixed midplane length.
 
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Metadaten
Titel
Bending-induced extension in two-dimensional crystals
verfasst von
Douxing Pan
Yao Li
Tzu-Chiang Wang
Wanlin Guo
Publikationsdatum
10.11.2016
Verlag
The Chinese Society of Theoretical and Applied Mechanics; Institute of Mechanics, Chinese Academy of Sciences
Erschienen in
Acta Mechanica Sinica / Ausgabe 1/2017
Print ISSN: 0567-7718
Elektronische ISSN: 1614-3116
DOI
https://doi.org/10.1007/s10409-016-0602-2

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