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Steric Interference in Bilayer Graphene with Point Dislocations

Arca, Francisco and Mendez, Juan Pedro and Ortiz, Michael and Ariza, Pilar (2019) Steric Interference in Bilayer Graphene with Point Dislocations. Nanomaterials, 9 (7). Art. No. 1012. ISSN 2079-4991. PMCID PMC6669646.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription CentralArticle
Mendez, Juan Pedro0000-0002-9493-0879
Ortiz, Michael0000-0001-5877-4824
Ariza, Pilar0000-0003-0266-0216
Additional Information:© 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 ( 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.
Funding AgencyGrant Number
Junta de AndalucíaP12-TEP-850
Ministerio de Economía y Competitividad (MINECO)DPI2015-66534-R
Subject Keywords:graphene; force constants model; distributed dislocations
Issue or Number:7
PubMed Central ID:PMC6669646
Record Number:CaltechAUTHORS:20190716-082655936
Persistent URL:
Official Citation:Arca, F.; Mendez, J.P.; Ortiz, M.; Ariza, P. Steric Interference in Bilayer Graphene with Point Dislocations. Nanomaterials 2019, 9, 1012
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:97158
Deposited By: Tony Diaz
Deposited On:16 Jul 2019 16:46
Last Modified:13 Jul 2020 21:43

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