TY - JOUR
T1 - A precise model to predict the structural and elastic properties of single-walled carbon nanotubes
AU - Sun, Yuzhou
AU - Liew, K. M.
PY - 2010/3
Y1 - 2010/3
N2 - This paper presents a continuum analysis for the structural and elastic properties of single-walled carbon nanotubes (SWCNTs). An SWCNT is viewed as a rolled-up graphite sheet, and the transformation is appropriately written into a set of equations with three geometrical parameters. The microscale bond deformation in a representative cell is calculated exactly, and the atomic energy is evaluated with the Brenner potential. The structural properties of SWCNTs are determined by minimizing the atomic energy, and the elastic constants are calculated from the second-order derivatives of the strain energy density with respect to the set geometrical parameters. The dependence of the elastic constants on the chirality and tube radius is discussed. The paper also investigates the precision of the Cauchy-Born rule and the higher-order Cauchy-Born rule, which have previously been used to derive the continuum constitutive model of SWCNTs. Copyright © 2010 American Scientific Publishers.
AB - This paper presents a continuum analysis for the structural and elastic properties of single-walled carbon nanotubes (SWCNTs). An SWCNT is viewed as a rolled-up graphite sheet, and the transformation is appropriately written into a set of equations with three geometrical parameters. The microscale bond deformation in a representative cell is calculated exactly, and the atomic energy is evaluated with the Brenner potential. The structural properties of SWCNTs are determined by minimizing the atomic energy, and the elastic constants are calculated from the second-order derivatives of the strain energy density with respect to the set geometrical parameters. The dependence of the elastic constants on the chirality and tube radius is discussed. The paper also investigates the precision of the Cauchy-Born rule and the higher-order Cauchy-Born rule, which have previously been used to derive the continuum constitutive model of SWCNTs. Copyright © 2010 American Scientific Publishers.
KW - Carbon nanotubes
KW - Cauchy-born rule
KW - Continuum model
KW - Elastic constants
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U2 - 10.1166/jctn.2010.1398
DO - 10.1166/jctn.2010.1398
M3 - 21_Publication in refereed journal
VL - 7
SP - 583
EP - 593
JO - Journal of Computational and Theoretical Nanoscience
JF - Journal of Computational and Theoretical Nanoscience
SN - 1546-1955
IS - 3
ER -