CMC-Vol. 38, No. 1, 2013

Open Access

ARTICLE

Bandgap Opening in Metallic Carbon Nanotubes Due to Silicon Adatoms
Branden B. Kappes¹, Cristian V. Ciobanu²
CMC-Computers, Materials & Continua, Vol.38, No.1, pp. 1-16, 2013, DOI:10.3970/cmc.2013.038.001
Abstract Controlling the bandgap of carbon nanostructures is a key factor in the development of mainstream applications of carbon-based nanoelectronic devices. This is particularly important in the cases where it is desired that the carbon nanostructures are the active elements, as opposed to being the conductive leads between other elements of the device. Here, we report density functional theory calculations of the effect of silicon impurities on the electronic properties of carbon nanotubes (CNTs). We have found that Si adatoms can open up a bandgap in intrinsically metallic CNTs, even when the linear density of Si More >

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ARTICLE

A Note on Statistical Strength of Carbon Nanotubes
X. Frank Xu^1,2, Yuxin Jie³, Irene J. Beyerlein⁴
CMC-Computers, Materials & Continua, Vol.38, No.1, pp. 17-30, 2013, DOI:10.3970/cmc.2013.038.017
Abstract This note aims to relate the measured strength statistics of individual carbon nanotubes (CNTs) to the physics of brittle fracture and the weakest link model. By approximating an arbitrary flaw size distribution with a segmented power law, an effort is made to extend applicability of the Weibull distribution to arbitrary flaw populations, which explains why the Weibull distribution fits the experimental data of CNTs and many other brittle materials, and why in other cases it is not so clear. A generalized Weibull distribution is proposed to account for all non-asymptotic cases. The published CNT testing More >

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Toughening Mechanisms in Carbon Nanotube-Reinforced Amorphous Carbon Matrix Composites
J.B. Niu¹, L.L. Li², Q. Xu¹, Z.H. Xia^1,3
CMC-Computers, Materials & Continua, Vol.38, No.1, pp. 31-41, 2013, DOI:10.3970/cmc.2013.038.031
Abstract Crack deflection and penetration at the interface of multi-wall carbon nanotube/amorphous carbon composites were studied via molecular dynamics simulations. In-situ strength of double-wall nanotubes bridging a matrix crack was calculated under various interfacial conditions. The structure of the nanotube reinforcement -ideal multi-wall vs. multi-wall with interwall sp³ bonding - influences the interfacial sliding and crack penetration. When the nanotube/matrix interface is strong, matrix crack penetrates the outermost layer of nanotubes but it deflects within the nanotubes with certain sp³ interwall bond density, resulting in inner wall pullout. With increasing the sp³ interwall bond density, the fracture mode More >

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Phonon Transport of Rough Si/Ge Superlattice Nanotubes
Yuhang Jing¹, Ming Hu^2,3
CMC-Computers, Materials & Continua, Vol.38, No.1, pp. 43-59, 2013, DOI:10.3970/cmc.2013.038.043
Abstract Nanostructuring of thermoelectric materials bears promise for manipulating physical parameters to improve the energy conversion efficiency of thermoelectrics. In this paper the thermal transport in Si/Ge superlattice nanotubes is investigated by performing nonequilibrium molecular dynamics simulations aiming at realizing low thermal conductivity by surface roughening. Our calculations revealed that the thermal conductivity of Si/Ge superlattice nanotubes depends nonmonotonically on periodic length and increases as the wall thickness increases. However, the thermal conductivity is not sensitive to the inner diameters due to the strong surface scattering at thin wall thickness. In addition, introducing roughness onto the More >

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