Predicted Confinement-Enhanced Stability and Extraordinary Mechanical Properties for Carbon Nanotube Wrapped Chains of Linear Carbon

Abstract

The demand for high-modulus, high-strength, lightweight materials has continuously driven the bottom-up assembly of carbon nanostructures into high-performance bulk carbon materials, such as graphene sheets and carbon nanotube yarns. Carbyne, often called linear carbon, has a higher predicted gravimetric modulus and gravimetric strength than any other form of carbon, but possibly reacts under near-ambient conditions because of the extended sp 1 hybridization. The successful fabrication of carbon nanotube wrapped single carbyne chain (Shi et al. Nat. Mater. 2016, 15, 634) suggests the possibility of carbyne’s bulk production. Herein, we designed a type of carbon assembly that includes a possibly large array of carbyne chains confined within a single-walled nanotube sheath (nanotube wrapped carbynes, NTWCs), in which carbyne chains act as reinforcing building blocks, and the carbon nanotube sheath protects the multiple carbyne chains against chemical or topochemical reaction. We showed that NTWCs exhibit confinement-enhanced stabilities, even when they contain multiple neighboring carbyne chains. We developed a mechanics model for exploring the mechanical properties of NTWCs. On the basis of this model, the gravimetric modulus (and strength) of NTWCs was predicted to increase from 356.4 (50.25) to 977.2 GPa·g–1·cm3 (71.20 GPa·g–1·cm3) as the mass ratio of carbyne carbons to sheath carbons increases, which is supported by atomistic simulations. The highest calculated gravimetric modulus and strength of NTWCs are 174.2% and 41.7%, respectively, higher than those of either graphene or carbon nanotubes. The corresponding highest values of engineering modulus and strength of NTWCs with a density of 1.54 g·cm–3 are 1505 and 109.6 GPa, respectively. Hence, NTWCs are promising for uses in high-modulus, high-strength, lightweight composites.

Data-Driven Discovery and Understanding of Ultrahigh-Modulus Crystals

“…With the development of computational quantum mechanics, first-principles calculations can now generally reliably predict the properties of a given material from its structures and provide an efficient and inexpensive alternative for discovering high-modulus materials and understanding the underlying mechanism for the high modulus . For example, Li et al computationally predicted that body-centered tetragonal CN 2 has a high Young’s modulus of 879 GPa derived from the Voigt–Reuss–Hill averaging scheme.…”

Precise Synthesis of Carbon Nanotubes and One‐Dimensional Hybrids from Templates†

“…For instance, the gravimetric modulus of linear carbon in SWCNTs was predicted by atomistic simulations to increase from 356.4 to 977.2 GPa·g −1 ·cm 3 , and strength increases from 50.25 to 71.20 GPa·g −1 ·cm 3 as the mass ratio of carbyne carbons to sheath carbons increases. [ 219 ]…”

Twisting or untwisting graphene twisted nanoribbons without rotation

“…AIREBO is a well-known reactive empirical potential, largely used to study the mechanical [45][46][47][48][49][50][51] and thermal properties [52][53][54][55][56][57] of carbon nanostructures. The protocols of simulations are given as follows.…”