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Crack propagation in graphene

Budarapu, Pattabhi R. and Javvaji, Brahmanandam and Sutrakar, V. K. and Roy Mahapatra, D. and Zi, Goangseup and Rabczuk, Timon Crack propagation in graphene. Journal of Applied Physics, 118 (6). 064307. ISSN 0021-8979 (2015)

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The crack initiation and growth mechanisms in an 2D graphene lattice structure are studied based on molecular dynamics simulations. Crack growth in an initial edge crack model in the arm-chair and the zig-zag lattice configurations of graphene are considered. Influence of the time steps on the post yielding behaviour of graphene is studied. Based on the results, a time step of 0.1 fs is recommended for consistent and accurate simulation of crack propagation. Effect of temperature on the crack propagation in graphene is also studied, considering adiabatic and isothermal conditions. Total energy and stress fields are analyzed. A systematic study of the bond stretching and bond reorientation phenomena is performed, which shows that the crack propagates after significant bond elongation and rotation in graphene. Variation of the crack speed with the change in crack length is estimated.

Item Type: Article
Identification Number: dx.doi.org/10.1063/1.4928316
Subjects: Q Science > QC Physics
Research Area: Computer Science and Applications
Depositing User: Users 72 not found.
Date Deposited: 20 Jan 2016 15:45
Last Modified: 06 Apr 2016 09:41
URI: http://eprints.imtlucca.it/id/eprint/3027

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