Bending mode and thermal expansion of graphene

Abstract

Proceeding from the model of a two-dimensional elastic continuum, we describe the characteristic features of thermal expansion of graphene using an approach that goes beyond the quasi-harmonic approximation. The negative value of the thermal expansion coefficient of graphene at low temperatures and its sign reversal at T about 1000 K are established. It is shown that the bending vibrational mode plays a decisive role in peculiarities of the thermal contraction/expansion of graphene and that the contribution of this mode to the thermal expansion coefficient does not depend on the sample size, due to the "sound" nature of the bending mode long-wave dispersion. The obtained results allow giving a quantitative description of the known data of numerical experiments on the thermal expansion of graphene in the entire interval of the MD simulations.

15 pages, 3 figures

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