Mechanical properties of multi-walled beryllium-oxide nanotubes: a molecular dynamics simulation study

Yaser Rostamiyan, Navid Shahab, Christos Spitas, Amin Hamed Mashhadzadeh

Research output: Journal PublicationArticlepeer-review

1 Citation (Scopus)


Molecular dynamic (MD) simulation was employed to take the molecular fingerprint of mechanical properties of beryllium-oxide nanotubes (BeONTs). In this regard, the effect of the radius, the number of walls (single-, double-, and triple-walled), and the interlayer distance, as well as the temperature on the Young’s modulus, failure stress, and failure strain, are visualized and discussed. It was unveiled that larger single-walled BeONTs have lower Young’s modulus in zigzag and armchair direction, and the highest Young’s modulus was obtained for the (8,0) zigzag and (4,4) armchair SWBeONTs as of 645.71 GPa and 624.81 GPa, respectively. Unlike Young’s modulus, however, the failure properties of the armchair structures were higher than those of zigzag ones. Furthermore, similar to SWBEONTs, an increase in the interlayer distance of double-walled BeONTs (DWBeONTs) led to a slight reduction in Young’s modulus value, while no meaningful trend was found among failure behavior. For double-walled BeONTs (TWBeONTs), the elastic modulus was obviously higher in both armchair and zigzag directions compared to DWBeONTs. Graphical abstract: [Figure not available: see fulltext.]

Original languageEnglish
Article number300
JournalJournal of Molecular Modeling
Issue number10
Publication statusPublished - Oct 2022
Externally publishedYes


  • Beryllium-oxide nanotube
  • Molecular dynamics
  • Multi-walled nanotube
  • Young’s modulus

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry


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