Out_of_Plane_Deformations.pdf (1.4 MB)
Modeling buckling and topological defects in stacked two-dimensional layers of graphene and hexagonal boron nitride
journal contribution
posted on 2021-10-08, 14:23 authored by KR Elder, CV Achim, V Heinonen, E Granato, SC Ying, Tapio Ala-NissilaTapio Ala-NissilaIn this paper, a two-dimensional phase field crystal model of graphene and hexagonal boron nitride (hBN) is extended to include out-of-plane deformations in stacked multilayer systems. As proof of principle, the model is shown analytically to reduce to standard models of flexible sheets in the small deformation limit. Applications to strained sheets, dislocation dipoles, and grain boundaries are used to validate the behavior of a single flexible graphene layer. For multilayer systems, parameters are obtained to match existing theoretical density functional theory calculations for graphene/graphene, hBN/hBN, and graphene/hBN bilayers. More precisely, it is shown that the parameters can be chosen to closely match the stacking energies and layer spacing calculated by Zhou et al. [Phys. Rev. B 92, 155438 (2015)PRBMDO1098-012110.1103/PhysRevB.92.155438]. Further validation of the model is presented in a study of rotated graphene bilayers and stacking boundaries. The flexibility of the model is illustrated by simulations that highlight the impact of complex microstructures in one layer on the other layer in a graphene/graphene bilayer.
Funding
National Science Foundation under Grant No. DMR-1506634
Fundação de Amparo à Pesquisa do Estado de São Paulo—FAPESP (Grant No. 18/19586-9)
Academy of Finland though its QTF Center of Excellence Grant No. 312298
History
School
- Science
Department
- Mathematical Sciences
Published in
Physical Review MaterialsVolume
5Issue
3Publisher
American Physical Society (APS)Version
- AM (Accepted Manuscript)
Rights holder
© American Physical SocietyPublisher statement
This paper was accepted for publication in the journal Physical Review Materials and the definitive published version is available at https://doi.org/10.1103/physrevmaterials.5.034004.Acceptance date
2021-02-26Publication date
2021-03-12Copyright date
2021ISSN
2475-9953eISSN
2475-9953Publisher version
Language
- en