Thermal Stability of Metallic Single-Walled Carbon Nanotubes: An O(N) Tight-Binding Molecular Dynamics Simulation Study

Order(N) Tight-Binding Molecular Dynamics (TBMD) simulations are performed to investigate the thermal stability of (10,10) metallic Single-Walled Carbon Nanotubes (SWCNT). Periodic boundary conditions (PBC) are applied in axial direction. Velocity Verlet algorithm along with the canonical ensemble molecular dynamics (NVT) is used to simulate the tubes at the targeted temperatures. The effects of slow and rapid temperature increases on the physical characteristics, structural stability and the energetics of the tube are investigated and compared. Simulations are carried out starting from room temperature and the temperature is raised in steps of 300K. Stability of the simulated metallic SWCNT is examined at each step before it is heated to higher temperatures. First indication of structural deformation is observed at 600K. For higher heat treatments the deformations are more pronounced and the bond breaking temperature is reached around 2500K. Gradual (slow) heating and thermal equilibrium (fast heating) methods give the value of radial thermal expansion coefficient in the temperature range between 300K-600K as 0.31x10^{-5}(1/K) and 0.089x10^{-5}(1/K), respectively. After 600K, both methods give the same value of 0.089x10^{-5}(1/K). The ratio of the total energy per atom with respect to temperature is found to be 3x10^{-4} eV/K

Vacancy induced energy band gap changes of semiconducting zigzag single walled carbon nanotubes

In this work, we have examined how the multi-vacancy defects induced in the horizontal direction change the energetics and the electronic structure of semiconducting Single-Walled Carbon Nanotubes (SWCNTs). The electronic structure of SWCNTs is computed for each deformed configuration by means of real space, Order(N) Tight Binding Molecular Dynamic (O(N) TBMD) simulations. Energy band gap is obtained in real space through the behavior of electronic density of states (eDOS) near the Fermi level. Vacancies can effectively change the energetics and hence the electronic structure of SWCNTs. In this study, we choose three different kinds of semiconducting zigzag SWCNTs and determine the band gap modifications. We have selected (12,0), (13,0) and (14,0) zigzag SWCNTs according to n (mod 3) = 0, n (mod 3) = 1 and n (mod 3) = 2 classification. (12,0) SWCNT is metallic in its pristine state. The application of vacancies opens the electronic band gap and it goes up to 0.13 eV for a di- vacancy defected tube. On the other hand (13,0) and (14,0) SWCNTs are semiconductors with energy band gap values of 0.44 eV and 0.55 eV in their pristine state, respectively. Their energy band gap values decrease to 0.07 eV and 0.09 eV when mono-vacancy defects are induced in their horizontal directions. Then the di-vacancy defects open the band gap again. So in both cases, the semiconducting-metallic - semiconducting transitions occur. It is also shown that the band gap modification exhibits irreversible characteristics, which means that band gap values of the nanotubes do not reach their pristine values with increasing number of vacancies

Classical and quantum spinor cosmology with signature change

We study the classical and quantum cosmology of a universe in which the matter source is a massive Dirac spinor field and consider cases where such fields are either free or self-interacting. We focus attention on the spatially flat Robertson-Walker cosmology and classify the solutions of the Einstein-Dirac system in the case of zero, negative and positive cosmological constant $\Lambda$. For $\Lambda<0$, these solutions exhibit signature transitions from a Euclidean to a Lorentzian domain. In the case of massless spinor fields it is found that signature changing solutions do not exist when the field is free while in the case of a self-interacting spinor field such solutions may exist. The resulting quantum cosmology and the corresponding Wheeler-DeWitt equation are also studied for both free and self interacting spinor fields and closed form expressions for the wavefunction of the universe are presented. These solutions suggest a quantization rule for the energy.Comment: 13 pages, 4 figure

Conformal Black Hole Solutions of Axi-Dilaton Gravity in D-dimensions

Static, spherically symmetric solutions of axi-dilaton gravity in $D$ dimensions is given in the Brans-Dicke frame for arbitrary values of the Brans-Dicke constant $\omega$ and an axion-dilaton coupling parameter $k$. The mass and the dilaton and axion charges are determined and a BPS bound is derived. There exists a one parameter family of black hole solutions in the scale invariant limit.Comment: 6 PAGES, Rev-tex file, no figures, to appear in Phys-Rev

On Signature Transition and Compactification in Kaluza-Klein Cosmology

We consider an empty (4+1) dimensional Kaluza-Klein universe with a negative cosmological constant and a Robertson-Walker type metric. It is shown that the solutions to Einstein field equations have degenerate metric and exhibit transitioins from a Euclidean to a Lorentzian domain. We then suggest a mechanism, based on signature transition which leads to compactification of the internal space in the Lorentzian region as $a \sim |\Lambda|^{1/2}$. With the assumption of a very small value for the cosmological constant we find that the size of the universe $R$ and the internal scale factor $a$ would be related according to $Ra\sim 1$ in the Lorentzian region. The corresponding Wheeler-DeWitt equation has exact solution in the mini-superspace giving rise to a quantum state which peaks in the vicinity of the classical solutions undergoing signature transition.Comment: 13 pages, 3 figure

On the Energy-Momentum Density of Gravitational Plane Waves

By embedding Einstein's original formulation of GR into a broader context we show that a dynamic covariant description of gravitational stress-energy emerges naturally from a variational principle. A tensor $T^G$ is constructed from a contraction of the Bel tensor with a symmetric covariant second degree tensor field $\Phi$ and has a form analogous to the stress-energy tensor of the Maxwell field in an arbitrary space-time. For plane-fronted gravitational waves helicity-2 polarised (graviton) states can be identified carrying non-zero energy and momentum.Comment: 10 pages, no figure

Massless scalar fields and topological black holes

The exact static solutions in the higher dimensional Einstein-Maxwell-Klein- Gordon theory are investigated. With the help of the methods developed for the effective dilaton type gauge gravity models in two dimensions, we find new spherically and hyperbolically symmetric solutions which generalize the four dimensional configurations of Dereli-Eris. We show that, like in four dimensions, the non-trivial scalar field yields, in general, a naked singularity. The new solutions are compared with the higher dimensional Brans-Dicke black hole type solutions.Comment: 15 pages, LATEX, no figures. (To appear in Phys. Rev. D

On the thermal and double episode emissions in GRB 970828

Following the recent theoretical interpretation of GRB 090618 and GRB 101023, we here interpret GRB 970828 in terms of a double episode emission: the first episode, observed in the first 40 s of the emission, is interpreted as the proto-black-hole emission; the second episode, observed after t$_0$+50 s, as a canonical gamma ray burst. The transition between the two episodes marks the black hole formation. The characteristics of the real GRB, in the second episode, are an energy of $E_{tot}^{e^+e^-} = 1.60 \times 10^{53}$ erg, a baryon load of $B = 7 \times 10^{-3}$ and a bulk Lorentz factor at transparency of $\Gamma = 142.5$. The clear analogy with GRB 090618 would require also in GRB 970828 the presence of a possible supernova. We also infer that the GRB exploded in an environment with a large average particle density $\, \approx 10^3$ part/cm$^3$ and dense clouds characterized by typical dimensions of $(4 - 8) \times 10^{14}$ cm and $\delta n/n \propto 10$. Such an environment is in line with the observed large column density absorption, which might have darkened both the supernova emission and the GRB optical afterglow.Comment: 7 pages, 10 figures, submitted to Ap

Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain

A (10x10) single-walled carbon nanotube consisting of 400 atoms with 20 layers is simulated under tensile loading using our developed O(N) parallel tight-binding molecular-dynamics algorithms. It is observed that the simulated carbon nanotube is able to carry the strain up to 122% of the relaxed tube length in elongation and up to 93% for compression. Young s modulus, tensile strength, and the Poisson ratio are calculated and the values found are 0.311 TPa, 4.92 GPa, and 0.287, respectively. The stress-strain curve is obtained. The elastic limit is observed at a strain rate of 0.09 while the breaking point is at 0.23. The frequency of vibration for the pristine (10x10) carbon nanotube in the radial direction is 4.71x10^3 GHz and it is sensitive to the strain rate.Comment: 11 pages, 8 figure