Steric Interference in Bilayer Graphene with Point Dislocations
We present evidence of strong steric interference in bilayer graphene containing offset point dislocations. Calculations are carried out with Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) using the Long-Range Carbon Bond-Order Potential (LCBOP) potential of Los et al.. We start by validating the potential in the harmonic response by comparing the predicted phonon dispersion curves to experimental data and other potentials. The requisite force constants are derived by linearization of the potential and are presented in full form. We then continue to validate the potential in applications involving the formation of dislocation dipoles and quadrupoles in monolayer configurations. Finally, we evaluate a number of dislocation quadrupole configurations in monolayer and bilayer graphene and document strong steric interactions due to out-of-plane displacements when the dislocations on the individual layers are sufficiently offset with respect to each other.
© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). Received: 21 June 2019; Accepted: 5 July 2019; Published: 14 July 2019. Author Contributions: F.A. validated the harmonic model. F.A. and J.P.M. obtained the results. P.A. gave conceptual advice. All authors analyzed and discussed the results and wrote the manuscript. This research has been funded by the Consejería de Economía, Innovación, Ciencia y Empleo of Junta de Andalucía under grant number P12-TEP-850 and the Ministerio de Economía y Competitividad of Spain under grant number DPI2015-66534-R. The authors declare no conflict of interest.
Published - nanomaterials-09-01012.pdf