Graphene thermal break-down induced by anharmonic bending mode

TL;DR

This paper investigates the thermal breakdown of graphene due to anharmonic bending modes, proposing a pseudo-harmonic approximation to analyze the transition temperature and related vibrational characteristics.

Contribution

It introduces a novel pseudo-harmonic approximation method to evaluate anharmonic effects and predicts a transition temperature linked to bending mode instability in graphene.

Findings

Identifies a transition temperature where graphene loses mechanical stability.

Develops a pseudo-harmonic model to estimate anharmonic effects.

Relates transition characteristics to higher-order bending moduli.

Abstract

The abrupt loss of mechanical stability of two-dimensional graphene-type crystals at a certain transition temperature is described. At this temperature, the graphene state with practically zero-speed bending sound and developed bending fluctuations becomes energetically favorable. Such phenomenon, akin to melting, is naturally caused by the anharmonicity of crystal oscillations. In order to circumvent the known difficulties associated with taking into account the anharmonic effects, we propose an original pseudo-harmonic approximation, within which we determine the free energy of the anharmonic crystal and find a numerical characteristic for the intensity of bending vibrations at transition temperature. This characteristic is similar to the empiric Lindemann criterion for the melting phenomenon. At the same time, in contrast to the conventional Lindemann criterion, the found characteristic is explicitly expressed through the graphene bending moduli of the second, third, and fourth orders.