The Application of Empirical Potentials for Calculation of Elastic Properties of Graphene


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The elastic properties of a flat graphene layer calculated using the classical empirical Tersoff, Brenner, AIREBO, PPBE-G, and LCBOP potentials have been compared. It is shown that, although the popular Brenner and AIREBO potentials have been developed formally taking into account the elastic properties of graphene, they give significant discrepancies in the values of Young’s modulus and Poisson’s ratio. Among the potentials under consideration, the LCBOP potential yields the values of these parameters that are closest to experimental data and results of ab initio calculations in the limit of zero elongation. For the quantitative simulation of mechanical phenomena in graphene-based systems, the potential parameters should be fitted to reproduce elastic properties of graphene completely taking into account system deformations and dependences of these constants on the elongation.

作者简介

A. Minkin

National Research Center Kurchatov Institute

编辑信件的主要联系方式.
Email: amink@mail.ru
俄罗斯联邦, Moscow, 123182

I. Lebedeva

Universidad del Pais Vasco UPV/EHU

Email: amink@mail.ru
西班牙, San Sebastian, 20118

A. Popov

Institute of Spectroscopy, Russian Academy of Sciences

Email: amink@mail.ru
俄罗斯联邦, Troitsk, Moscow, 108840

A. Knizhnik

National Research Center Kurchatov Institute; OOO Kintech Lab

Email: amink@mail.ru
俄罗斯联邦, Moscow, 123182; Moscow, 123298

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