Thermal rectifier from deformed carbon nanohorns

We study thermal rectification in single-walled carbon nanohorns (SWNHs) by using non-equilibrium molecular dynamics (MD) method. It is found that the horns with the bigger top angles show larger asymmetric heat transport due to the larger structural gradient distribution. This kind of gradient behavior can be further adjusted by applying external strain on the SWNHs. After being carefully elongated along the axial direction, the thermal rectification in the elongated SWNHs can become more obvious than that in undeformed ones. The maximum rectification efficiency of SWNHs is much bigger than that of carbon nanotube intramolecular junctions.Comment: 3 figure

A Mathematical Model for Estimating Biological Damage Caused by Radiation

We propose a mathematical model for estimating biological damage caused by low-dose irradiation. We understand that the Linear Non Threshold (LNT) hypothesis is realized only in the case of no recovery effects. In order to treat the realistic living objects, our model takes into account various types of recovery as well as proliferation mechanism, which may change the resultant damage, especially for the case of lower dose rate irradiation. It turns out that the lower the radiation dose rate, the safer the irradiated system of living object (which is called symbolically "tissue" hereafter) can have chances to survive, which can reproduce the so-called dose and dose-rate effectiveness factor (DDREF).Comment: 22 pages, 6 Figs, accepted in Journal of the Physical Society of Japa

Study of axial strain induced torsion of single wall carbon nanotubes by 2D continuum anharmonic anisotropic elastic model

Recent molecular dynamic simulations have found chiral single wall carbon nanotubes (SWNTs) twist during stretching, which is similar to the motion of a screw. Obviously this phenomenon, as a type of curvature-chirality effect, can not be explained by usual isotropic elastic theory of SWNT. More interestingly, with larger axial strains (before buckling), the axial strain induced torsion (a-SIT) shows asymmetric behaviors for axial tensile and compressing strains, which suggests anharmonic elasticity of SWNTs plays an important role in real a-SIT responses. In order to study the a-SIT of chiral SWNTs with actual sizes, and avoid possible deviations of computer simulation results due to the finite-size effect, we propose a 2D analytical continuum model which can be used to describe the the SWNTs of arbitrary chiralities, curvatures, and lengths, with the concerning of anisotropic and anharmonic elasticity of SWNTs. This elastic energy of present model comes from the continuum limit of lattice energy based on Second Generation Reactive Empirical Bond Order potential (REBO-II), a well-established empirical potential for solid carbons. Our model has no adjustable parameters, except for those presented in REBO-II, and all the coefficients in the model can be calculated analytically. Using our method, we obtain a-SIT responses of chiral SWNTs with arbitrary radius, chiralities and lengthes. Our results are in reasonable agreement with recent molecular dynamic simulations. [Liang {\it et. al}, Phys. Rev. Lett, ${\bf 96}$, 165501 (2006).] Our approach can also be used to calculate other curvature-chirality dependent anharmonic mechanic responses of SWNTs.Comment: 14 pages, 2 figure

Geometrical and electronic structures of the (5, 3) single-walled gold nanotube from first-principles calculations

The geometrical and electronic structures of the 4 {\AA} diameter perfect and deformed (5, 3) single-walled gold nanotube (SWGT) have been studied based upon the density-functional theory in the local-density approximation (LDA). The calculated relaxed geometries show clearly significant deviations from those of the ideally rolled triangular gold sheet. It is found that the different strains have different effects on the electronic structures and density of states of the SWGTs. And the small shear strain can reduce the binding energy per gold atom of the deformed SWGT, which is consistent with the experimentally observed result. Finally, we found the finite SWGT can show the metal-semiconductor transition.Comment: 11 pages, 4 figure

Thermal rectification in asymmetric U-shaped graphene flakes

In this paper, we study the thermal rectification in asymmetric U-shaped graphene flakes by using nonequilibrium molecular dynamics simulations. The graphene flakes are composed by a beam and two arms. It is found that the heat flux runs preferentially from the wide arm to the narrow arm which indicates a strong rectification effect. The dependence of the rectification ratio upon the heat flux, the length and the width of the beam, the length and width of the two arms are studied. The result suggests a possible route to manage heat dissipation in U-shaped graphene based nanoelectronic devices.Comment: 3 pages, 4 figure

Curved Graphene Nanoribbons: Structure and Dynamics of Carbon Nanobelts

Carbon nanoribbons (CNRs) are graphene (planar) structures with large aspect ratio. Carbon nanobelts (CNBs) are small graphene nanoribbons rolled up into spiral-like structures, i. e., carbon nanoscrolls (CNSs) with large aspect ratio. In this work we investigated the energetics and dynamical aspects of CNBs formed from rolling up CNRs. We have carried out molecular dynamics simulations using reactive empirical bond-order potentials. Our results show that similarly to CNSs, CNBs formation is dominated by two major energy contribution, the increase in the elastic energy due to the bending of the initial planar configuration (decreasing structural stability) and the energetic gain due to van der Waals interactions of the overlapping surface of the rolled layers (increasing structural stability). Beyond a critical diameter value these scrolled structures can be even more stable (in terms of energy) than their equivalent planar configurations. In contrast to CNSs that require energy assisted processes (sonication, chemical reactions, etc.) to be formed, CNBs can be spontaneously formed from low temperature driven processes. Long CNBs (length of $\sim$ 30.0 nm) tend to exhibit self-folded racket-like conformations with formation dynamics very similar to the one observed for long carbon nanotubes. Shorter CNBs will be more likely to form perfect scrolled structures. Possible synthetic routes to fabricate CNBs from graphene membranes are also addressed

Characteristics of phonon transmission across epitaxial interfaces: a lattice dynamic study

Phonon transmission across epitaxial interfaces is studied within the lattice dynamic approach. The transmission shows weak dependence on frequency for the lattice wave with a fixed angle of incidence. The dependence on azimuth angle is found to be related to the symmetry of the boundary interface. The transmission varies smoothly with the change of the incident angle. A critical angle of incidence exists when the phonon is incident from the side with large group velocities to the side with low ones. No significant mode conversion is observed among different acoustic wave branches at the interface, except when the incident angle is near the critical value. Our theoretical result of the Kapitza conductance $G_{K}$ across the Si-Ge (100) interface at temperature $T=200$K is 4.6\times10^{8} {\rm WK}^{-1}{\rmm}^{-2}. A scaling law $G_K \propto T^{2.87}$ at low temperature is also reported. Based on the features of transmission obtained within lattice dynamic approach, we propose a simplified formula for thermal conductanceacross the epitaxial interface. A reasonable consistency is found between the calculated values and the experimentally measured ones.Comment: 8 figure

Raman modes of the deformed single-wall carbon nanotubes

With the empirical bond polarizability model, the nonresonant Raman spectra of the chiral and achiral single-wall carbon nanotubes (SWCNTs) under uniaxial and torsional strains have been systematically studied by \textit{ab initio} method. It is found that both the frequencies and the intensities of the low-frequency Raman active modes almost do not change in the deformed nanotubes, while their high-frequency part shifts obviously. Especially, the high-frequency part shifts linearly with the uniaxial tensile strain, and two kinds of different shift slopes are found for any kind of SWCNTs. More interestingly, new Raman peaks are found in the nonresonant Raman spectra under torsional strain, which are explained by a) the symmetry breaking and b) the effect of bond rotation and the anisotropy of the polarizability induced by bond stretching