Consistent Computational Modeling of Mechanical Properties of Carbon and Boron Nitride Nanotubes

Vijayaraghavan, V.1; Zhang, Liangchi1,2

2020-07-24

10.1007/s11837-020-04287-1

JOM   影响因子和分区

1047-4838

1543-1851

Computational modeling has emerged as a powerful tool in estimating many of the exciting material properties of low-dimensional systems such as nanotubes. There also exists a variation in the reported strength data of nanotubes using different computational techniques. This issue is attributed to the uncertainty in determining the correct thickness of the nanotubes, a fundamental parameter to estimate any mechanics-related properties. The present study establishes a consistent approach in determining the mechanical properties of nanotubes using molecular dynamics (MD) simulation. It was found that the nanotube wall thickness varies with the nanotube radius, which subsequently affects the estimated elastic modulus of the nanotube. There exists a threshold nanotube radius beyond which the elastic modulus remains fairly constant. The results predicted by MD simulation are also consistent with findings from first-principle methods. The findings from this study can be applied for a range of nanomaterials to determine their effective mechanical properties.

SCI ; EI

英语

通讯

Materials Science ; Metallurgy & Metallurgical Engineering ; Mineralogy ; Mining & Mineral Processing

Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering ; Mineralogy ; Mining & Mineral Processing

WOS:000552160500005

SPRINGER

20203008981812

Computation theory ; Elastic moduli ; III-V semiconductors ; Molecular dynamics ; Uncertainty analysis

Semiconducting Materials:712.1 ; Computer Theory, Includes Formal Logic, Automata Theory, Switching Theory, Programming Theory:721.1 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Probability Theory:922.1 ; Crystalline Solids:933.1 ; Materials Science:951

MATERIALS SCIENCE

Web of Science

1.Univ New South Wales, Sch Mech & Mfg Engn, Lab Precis & Nano Proc Technol, Sydney, NSW 2052, Australia
2.Southern Univ Sci & Technol, Dept Mech & Aerosp Engn, Shenzhen 518055, Guangdong, Peoples R China

Vijayaraghavan, V.,Zhang, Liangchi. Consistent Computational Modeling of Mechanical Properties of Carbon and Boron Nitride Nanotubes[J]. JOM,2020,72(11):3968-3976.

Vijayaraghavan, V.,&Zhang, Liangchi.(2020).Consistent Computational Modeling of Mechanical Properties of Carbon and Boron Nitride Nanotubes.JOM,72(11),3968-3976.

Vijayaraghavan, V.,et al."Consistent Computational Modeling of Mechanical Properties of Carbon and Boron Nitride Nanotubes".JOM 72.11(2020):3968-3976.