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Analyzing fine scaling quantum effects on the buckling of axially-loaded carbon nanotubes based on the density functional theory and molecular mechanics method.

Authors :
Mirnezhad, M.
Ansari, R.
Falahatgar, S. R.
Aghdasi, P.
Source :
Scientific Reports. 3/28/2024, Vol. 14 Issue 1, p1-29. 29p.
Publication Year :
2024

Abstract

In this paper, the quantum effects of fine scaling on the buckling behavior of carbon nanotubes (CNTs) under axial loading are investigated. Molecular mechanics and quantum mechanics are respectively utilized to study the buckling behavior and to obtain the molecular mechanics coefficients of fine-scale nanotubes. The results of buckling behavior of CNTs with different chiralities with finite and infinite dimensions are given, and a comparison study is presented on them. The differences between finite and infinite nanotubes reflect the quantum effects of fine scaling on the buckling behavior. In addition, the results show that the dimensional changes highly affect the mechanical properties and the buckling behavior of CNTs to certain dimensions. Moreover, dimensional changes have a significant effect on the critical buckling strain. Beside, in addition to the structure dimensions, the arrangement of structural and boundary atoms have a major influence on the buckling behavior. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
20452322
Volume :
14
Issue :
1
Database :
Academic Search Index
Journal :
Scientific Reports
Publication Type :
Academic Journal
Accession number :
176339735
Full Text :
https://doi.org/10.1038/s41598-024-55701-6