Mechanical properties of carbyne: experiment and simulations

Abstract

The results of the high-field technique for obtaining and testing the carbyne strength in situ are presented. By using molecular dynamics simulation and ab initio calculations, a comprehensive analysis of the results is executed. High-field technique for experimental measurement of the carbyne strength in situ is briefly described. It is shown that the technique used gives a lower estimation for strength of carbyne, which equals 251 GPa at T = 77 K. This value is close to the strength 7.85 nN (250 GPa) of contact atomic bond between carbyne and graphene sheet, from which the monatomic chain is pulled. The strength of carbyne itself is determined by strength of an edge atomic bond and it is ≈ 12.35 nN (393 GPa) at T = 0 K. For carbynes containing more than 10 to 12 atoms, the coefficient of elasticity (kY = 145.40 nN) and the elastic modulus (Y = 4631 GPa) are ascertain.

Atomic mechanisms governing upper limit on the strength of nanosized crystals

“…Experimental evidence on strength of this object is obtained just recently [3,36]. It was ascertained that carbyne strength is more than 2 times greater than strength of graphene.…”

“…Most clearly this effect can be demonstrated for allotropic forms of carbon. Thus, the strength of defect-free 3-D Crystal (diamond) is 95 GPa [39], of 2D-crystal (graphene) -130 GPa [2] and of 1D-crystal (carbyne) -more than 270 GPa [36]. To explain these regularities, strengths of atomic bonds in diamond, graphene and carbyne were estimated in (Fig.…”

Structure and Properties of Chained Carbon: Recent Ab Initio Studies

“…However, its weakness in a compression and chemical instability requires some kind of confinement, usually performed with carbon nanotubes or graphene. Experimentally, carbyne appears to be the strongest material [20] having the strength of 251 GPa at 77 K when attached to graphene. A famous 2D-modification of graphene itself has more than two times less value-that of 130 GPa.…”

Novel Carbyne Filled Carbon Nanotube – Polymer Nanocomposites

“…On its own, carbyne has also been investigated for applications like mechanical energy harvesting [27], super capacitors [28] and potential batteries [29], but not for any kind of composite materials. To date, carbyne's theoretically modeled and estimated superior strength and elastic modulus have been reported in various studies [30][31][32][33], which is much higher than any known material, including other forms of fullerene and even diamond. It is the strongest material in the world with a reported experimental estimation strength of 270 GPа (at 5 K) and 251 GPa (at 77 K), more than twice the strength of graphene (130 GPа) [31].…”

“…To date, carbyne's theoretically modeled and estimated superior strength and elastic modulus have been reported in various studies [30][31][32][33], which is much higher than any known material, including other forms of fullerene and even diamond. It is the strongest material in the world with a reported experimental estimation strength of 270 GPа (at 5 K) and 251 GPa (at 77 K), more than twice the strength of graphene (130 GPа) [31]. In another study, carbyne has shown to be about twice stiffer than the stiffest known materials and has an unrivalled specific strength of up to 7.5 x 107 Nm/kg, requiring a force of ∼10 nN to break a single atomic chain under tensile load [33].…”