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Published November 2010 | metadata_only
Journal Article

Long-term dynamic stability of discrete dislocations in graphene at finite temperature


We present an assessment of the finite-temperature dynamical stability of discrete dislocations in graphene. In order to ascertain stability, we insert discrete dislocation quadrupole configurations into molecular dynamics calculations as initial conditions. In calculations we use Sandia National Laboratories Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential. The analysis shows that the core structures predicted by discrete dislocation theory are dynamically stable up to temperatures of 2,500 K, though they tend to relax somewhat in the course of molecular dynamics. In addition, we find that discrete dislocation theory accurately predicts energies, though it exhibits a slight overly-stiff bias.

Additional Information

© 2010 Springer Science+Business Media B.V. Received: 1 February 2010. Accepted: 22 June 2010. Published online: 20 July 2010. We gratefully acknowledge the support of the Ministerio de Educación y Ciencia of Spain (DPI2006-05045), the support of the Consejería de Innovación of Junta de Andalucía (P06-TEP1514) and the support of the Department of Energy National Nuclear Security Administration under Award Number DE-FC52-08NA28613 through Caltech's ASC/PSAAP Center for the Predictive Modeling and Simulation of High Energy Density Dynamic Response of Materials.

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August 22, 2023
August 22, 2023