Mechanical Properties of Carbon Nanothreads

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Author(s)

Detail(s)

Original languageEnglish
Title of host publicationCarbon Nanothreads Materials
Place of PublicationSingapore
PublisherSpringer 
Pages69-118
ISBN (Electronic)9789811909122
ISBN (Print)9789811909115, 9789811909146
Publication statusPublished - 2022

Publication series

NameMaterials Horizons: From Nature to Nanomaterials
ISSN (Print)2524-5384
ISSN (Electronic)2524-5392

Abstract

Due to experimental inaccessibility to measure the mechanical properties of carbon nanothreads, first-principle calculation and classic molecular dynamics simulations are considered as two effective approaches to predict the mechanical properties of carbon nanothreads. This chapter aims to introduce the computational details for modeling the fundamental mechanical properties of carbon nanothreads. Firstly, elastic constants of carbon nanothreads with various topological structures are predicted using both first-principle calculation and molecular dynamics simulation method. The force fields comparison utilized in molecular dynamics simulation is discussed. The bending stiffess and torsional stiffness of carbon nanothreads are calculated, and the effect of defect on the stiffness is illustrated.

Research Area(s)

  • Bending stiffess, Elastic constants, First-principle calculation, Molecular dynamics, Torsional stiffness

Citation Format(s)

Mechanical Properties of Carbon Nanothreads. / Liew, Kim Meow; Ji, Wei-Ming; Zhang, Lu-Wen.
Carbon Nanothreads Materials. Singapore: Springer , 2022. p. 69-118 (Materials Horizons: From Nature to Nanomaterials).

Research output: Chapters, Conference Papers, Creative and Literary WorksChapter in research book/monograph/textbook (Author)peer-review