Vol. 10, No. 3, 2015

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Stability of discrete topological defects in graphene

Maria Pilar Ariza and Juan Pedro Mendez

Vol. 10 (2015), No. 3, 239–253
DOI: 10.2140/jomms.2015.10.239

While improving graphene production techniques seems to be critical for the successful development of practical graphene-based devices, another technological bottleneck stems from the fact that not all mechanisms controlling the coupled thermal-mechanical-electrical behavior of graphene-based materials are fully known at present. In this work, we specifically aim to propose a methodology to investigate the behavior of controlled distributions of point defects in graphene. We present a bondwise force-constant model derived from the adaptive intermolecular reactive empirical bond-order (AIREBO) potential and compare the force-constant values with those obtained from other interatomic potentials. In addition, we present a particular computational scheme that, while preserving the advantages of discrete dislocation theory, allows the assessment of the stability of discrete defects. In particular, we study two dislocation dipole configurations: glide and shuffle.

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graphene, discrete dislocations, AIREBO potential, defects
Received: 4 June 2014
Accepted: 25 December 2014
Published: 26 August 2015
Maria Pilar Ariza
Escuela Técnica Superior de Ingeniería
Universidad de Sevilla
Camino de los Descubrimientos, s/n
41092 Sevilla
Juan Pedro Mendez
Escuela Técnica Superior de Ingeniería
Universidad de Sevilla
Camino de los Descubrimientos, s/n
41092 Sevilla