Relation between the strength and dimensionality of defect-free carbon crystals

TL;DR

This study uses ab-initio simulations to explore how the strength of carbon crystals varies with their dimensionality, revealing that lower-dimensional crystals like carbyne exhibit maximum strength, approaching an absolute material strength limit.

Contribution

It provides a quantitative analysis of the relationship between crystal dimensionality and atomic bond strength in carbon materials, highlighting the maximum strength in one-dimensional structures.

Findings

Strength increases nearly linearly as dimensionality decreases.

Reduction in atomic coordination and bond angle increase contribute to strength growth.

Carbyne's strength approaches the absolute upper limit of material strength.

Abstract

On the basis of ab-initio simulations, the value of strength of interatomic bonds in one-, two- and three-dimensional carbon crystals is obtained. It is shown that decreasing in dimensionality of crystal gives rise to nearly linear increase in strength of atomic bonds. It is ascertained that growth of strength of the crystal with a decrease in it dimensionality is due to both a reduction in coordination number of atom and increase in the angle between the directions of atomic bonds. Based on these data, it is substantiated that the one-dimensional crystals have maximum strength, and strength of carbyne is the absolute upper limit of strength of materials