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Stability of
discrete topological defects in graphene
Maria Pilar Ariza and Juan Pedro Mendez |
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Vol. 10 (2015), No. 3, 239–253
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DOI: 10.2140/jomms.2015.10.239
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Abstract |
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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. |
Keywords
graphene, discrete dislocations, AIREBO potential, defects
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Milestones
Received: 4 June 2014
Accepted: 25 December 2014
Published: 26 August 2015
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Authors |
| Maria Pilar Ariza | |
| Escuela Técnica Superior de
Ingeniería Universidad de Sevilla Camino de los Descubrimientos, s/n 41092 Sevilla Spain |
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| Juan Pedro Mendez | |
| Escuela Técnica Superior de
Ingeniería Universidad de Sevilla Camino de los Descubrimientos, s/n 41092 Sevilla Spain |
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