@Article{ElderAcHeGrYiAl:2021:MoBuTo,
               author = "Elder, K. R. and Achim, C. V. and Heinonen, V. and Granato, Enzo 
                         and Ying, S. C. and Ala-Nissila, T.",
          affiliation = "{Oakland University} and {Aalto University School of Science} and 
                         {Massachusetts Institute of Technology} and {Instituto Nacional de 
                         Pesquisas Espaciais (INPE)} and {Brown University} and {Aalto 
                         University School of Science}",
                title = "Modeling buckling and topological defects in stacked 
                         two-dimensional layers of graphene and hexagonal boron nitride",
              journal = "Physical Review Materials",
                 year = "2021",
               volume = "5",
               number = "3",
                pages = "e034004",
                month = "Mar.",
             abstract = "In 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.",
                  doi = "10.1103/PhysRevMaterials.5.034004",
                  url = "http://dx.doi.org/10.1103/PhysRevMaterials.5.034004",
                 issn = "2475-9953",
             language = "en",
           targetfile = "elder_modeling.pdf",
        urlaccessdate = "29 abr. 2024"
}