Nucleation of cracks in a brittle sheet

TL;DR

This study uses molecular dynamics to analyze crack nucleation in a 2D brittle material, revealing how system size and shear modulus influence rupture times and energy barriers.

Contribution

It provides new insights into crack nucleation mechanisms and quantifies energy barriers for different shear conditions using molecular dynamics simulations.

Findings

Crack formation time follows an Arrhenius law.

System size affects rupture time, consistent with Weibull theory.

Energy barriers differ significantly between zero and non-zero shear modulus cases.

Abstract

We use molecular dynamics to study the nucleation of cracks in a two dimensional material without pre-existing cracks. We study models with zero and non-zero shear modulus. In both situations the time required for crack formation obeys an Arrhenius law, from which the energy barrier and pre-factor are extracted for different system sizes. For large systems, the characteristic time of rupture is found to decrease with system size, in agreement with classical Weibull theory. In the case of zero shear modulus, the energy opposing rupture is identified with the breakage of a single atomic layer. In the case of non-zero shear modulus, thermally activated fracture can only be studied within a reasonable time at very high strains. In this case the energy barrier involves the stretching of bonds within several layers, accounting for a much higher barrier compared to the zero shear modulus case. This barrier is understood within adiabatic simulations.