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Origin of anisotropic negative Poisson’s ratio in graphene

Abstract

Negative Poisson’s ratio (NPR) in auxetic materials is of great interest due to the typically enhanced toughness, shear resistance, sound and vibration absorption, which enables plenty of novel applications such as aerospace and defense. Insight into the mechanisms underlying the NPR is significant to the design of auxetic nanomaterials and nanostructures. However, the analysis of NPR in previous studies mainly remains on the level of geometry evolution, such as bond length and bond angle, while a thorough and fundamental understanding is lacking. In this paper, we report anisotropic differential NPR in graphene for uniaxial strains applying along both zigzag and armchair directions based on first-principles calculations. The mechanism underlying the emergence of NPR in graphene (evolution of bond length and angle) is found different from the conclusions from previous classical molecular dynamics simulations with empirical potential. We propose that the decentralized electron localization function (ELF) driven by strain leads to ELF coupling between different types of bonds, which results in the counter-intuitive anomalous increase of bond angle and thus the emergence of NPR in graphene. Moreover, the NPR phenomenon can be anticipated to emerge in other nanomaterials or nanostructures with similar honeycomb structure as graphene, where the ELF coupling would be also possible.

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Publication details

The article was received on 24 Jan 2018, accepted on 14 May 2018 and first published on 14 May 2018


Article type: Communication
DOI: 10.1039/C8NR00696B
Citation: Nanoscale, 2018, Accepted Manuscript
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    Origin of anisotropic negative Poisson’s ratio in graphene

    Z. Qin, G. Qin and M. Hu, Nanoscale, 2018, Accepted Manuscript , DOI: 10.1039/C8NR00696B

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