Mechanical properties and defect sensitivity of diamond nanothreads

Ruth E Roman; Kenny Kwan; Steven W Cranford

doi:10.1021/nl5041012

Mechanical properties and defect sensitivity of diamond nanothreads

Nano Lett. 2015 Mar 11;15(3):1585-90. doi: 10.1021/nl5041012. Epub 2015 Feb 23.

Authors

Ruth E Roman¹, Kenny Kwan, Steven W Cranford

Affiliation

¹ Laboratory of Nanotechnology in Civil Engineering, Department of Civil and Environmental Engineering, Northeastern University , Boston, Massachusetts 02115, United States.

PMID: 25692911
DOI: 10.1021/nl5041012

Abstract

One of the newest carbon allotropes synthesized are diamond nanothreads. Using molecular dynamics, we determine the stiffness (850 GPa), strength (26.4 nN), extension (14.9%), and bending rigidity (5.35 × 10(-28) N·m(2)). The 1D nature of the nanothread results in a tenacity of 4.1 × 10(7) N·m/kg, exceeding nanotubes and graphene. As the thread consists of repeating Stone-Wales defects, through steered molecular dynamics (SMD), we explore the effect of defect density on the strength, stiffness, and extension of the system.

Keywords: Carbon allotropes; Stone−Wales defects; diamond nanothreads; mechanical properties; molecular dynamics.

Publication types

Research Support, Non-U.S. Gov't