This research paper studies the fracture and mechanical properties of rippled graphene containing dislocation dipoles. The atomistic simulation is performed to study deformation behavior pristine defective wrinkled graphene. Graphene wrinkling considerably decreases ultimate tensile strength with without defects but increases strain. For dipoles, temperature increase slightly affects properties...

We report the transport behavior of an open-end metallic single wall carbon nanotube (SWCNT) with and without local structural defects using the non-equilibrium Green’s functions approach together with the density functional theory (DFT). The transmission spectra and the projected density of states for the devices such as SWCNT (3, 3), (4, 4), (5, 5) and (6, 6) with and without defects were com...

We present the results of first principles molecular dynamics simulations of nitrogen vacancy complexes in monolayer hexagonal boron nitride. The threshold for local structure reconstruction is found to be sensitive to the presence of a substitutional carbon impurity. We show that activated nitrogen dynamics triggers the annihilation of defects in the layer through formation of Stone-Wales-type...

The optical properties, including UV-vis spectra and resonance Raman profiles, of pristine and defected single-walled carbon nanotubes (SWCNTs) are computed using state-of-the-art time-dependent density functional theory (TDDFT) as implemented using the Liouville-Lanczos approach to linear-response TDDFT. The CNT defects were of the form of Stone-Wales and diatom-vacancies. Our results are in v...

Quantum transport properties of disordered graphene with structural defects (Stone-Wales and divacancies) are investigated using a realistic π-π* tight-binding model elaborated from ab initio calculations. Mean free paths and semiclassical conductivities are then computed as a function of the nature and density of defects (using an order-N real-space Kubo-Greenwood method). By increasing the de...

The high thermal conductivities of carbon nanotubes (CNTs) measured experimentally and predicted from theory suggest that they are good candidates for next-generation thermal management materials. The quantities of CNTs needed in applications preclude the use of pristine products. Limited work, however, has been done to study thermal transport in CNTs with defects. In this paper, the thermal co...

patients and methods previously recorded data of 231 patients who underwent surgical closure of vsd between january 2009 and january 2012 at the rajaie cardiovascular medical and research center were retrospectively reviewed. vsd surgical repair was performed using continues suturing technique in group a patients (n = 163, 70.6%) and interrupted suturing technique in group b patients (n = 68, 2...

Bias-induced light emission and thermal radiation from conducting channels of carbon nanotubes (CNTs) with defects are studied theoretically within the framework nonequilibrium Green's function method based on a tight-binding model. Localized states induced by single vacancy defect Stone-Wales in low energy range enhance electroluminescence significantly while they reduce under zero bias. The i...

In this paper, a continuum model is proposed so that a Stone-Wales (SW) defected carbon nanotube (CNT) is replaced by an initial circumferential crack in a continuum cylindrical shell. For this purpose, the critical energy release rate and then the fracture toughness of a defected CNT are calculated using the results of an existing atomistic-based continuum finite element simulation. Finally, t...