486 research outputs found
Mechanical properties of polycrystalline graphene based on a realistic atomistic model
Graphene can at present be grown at large quantities only by the chemical
vapor deposition method, which produces polycrystalline samples. Here, we
describe a method for constructing realistic polycrystalline graphene samples
for atomistic simulations, and apply it for studying their mechanical
properties. We show that cracks initiate at points where grain boundaries meet
and then propagate through grains predominantly in zigzag or armchair
directions, in agreement with recent experimental work. Contrary to earlier
theoretical predictions, we observe normally distributed intrinsic strength (~
50% of that of the mono-crystalline graphene) and failure strain which do not
depend on the misorientation angles between the grains. Extrapolating for grain
sizes above 15 nm results in a failure strain of ~ 0.09 and a Young's modulus
of ~ 600 GPa. The decreased strength can be adequately explained with a
conventional continuum model when the grain boundary meeting points are
identified as Griffith cracks.Comment: Accepted for Physical Review B; 5 pages, 4 figure
Graphene edge from A to Z - and the origins of nanotube chirality
The energy of arbitrary graphene edge is derived in analytical form. It
contains a "chemical phase shift", determined by the chemical conditions at the
edge. Direct atomistic computations support the universal nature of the
relationship. Definitive for graphene formation, shapes of the voids or
ribbons, this has further important implications for nanotube chirality
selection and control by chemical means, at the nucleation stage.Comment: 12 pages, 3 figure
Development and operation of research-scale III-V nanowire growth reactors
III-V nanowires are useful platforms for studying the electronic and
mechanical properties of materials at the nanometer scale. However, the costs
associated with commercial nanowire growth reactors are prohibitive for most
research groups. We developed hot-wall and cold-wall metal organic vapor phase
epitaxy (MOVPE) reactors for the growth of InAs nanowires, which both use the
same gas handling system. The hot-wall reactor is based on an inexpensive
quartz tube furnace and yields InAs nanowires for a narrow range of operating
conditions. Improvement of crystal quality and an increase in growth run to
growth run reproducibility are obtained using a homebuilt UHV cold-wall reactor
with a base pressure of 2 X 10 Torr. A load-lock on the UHV reactor
prevents the growth chamber from being exposed to atmospheric conditions during
sample transfers. Nanowires grown in the cold-wall system have a low defect
density, as determined using transmission electron microscopy, and exhibit
field effect gating with mobilities approaching 16,000 cm(V.s).Comment: Related papers at http://pettagroup.princeton.ed
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
Multi-shell gold nanowires under compression
Deformation properties of multi-wall gold nanowires under compressive loading
are studied. Nanowires are simulated using a realistic many-body potential.
Simulations start from cylindrical fcc(111) structures at T=0 K. After
annealing cycles axial compression is applied on multi-shell nanowires for a
number of radii and lengths at T=300 K. Several types of deformation are found,
such as large buckling distortions and progressive crushing. Compressed
nanowires are found to recover their initial lengths and radii even after
severe structural deformations. However, in contrast to carbon nanotubes
irreversible local atomic rearrangements occur even under small compressions.Comment: 1 gif figure, 5 ps figure
Atomistic Simulations of Nanotube Fracture
The fracture of carbon nanotubes is studied by atomistic simulations. The
fracture behavior is found to be almost independent of the separation energy
and to depend primarily on the inflection point in the interatomic potential.
The rangle of fracture strians compares well with experimental results, but
predicted range of fracture stresses is marketly higher than observed. Various
plausible small-scale defects do not suffice to bring the failure stresses into
agreement with available experimental results. As in the experiments, the
fracture of carbon nanotubes is predicted to be brittle. The results show
moderate dependence of fracture strength on chirality.Comment: 12 pages, PDF, submitted to Phy. Rev.
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Impact of rabies vaccination history on attainment of an adequate antibody titre among dogs tested for International Travel Certification, Israel - 2010-2014
Rabies is endemic in wildlife or domestic carnivore populations globally. Infection of domestic dogs is of particular concern in many areas. In regions where domestic animals are at risk of exposure to rabies virus, dogs should be routinely vaccinated against rabies to protect both pet and human populations. Many countries require demonstration of an adequate level of serum rabies neutralizing antibodies to permit entry of dogs during international travel. We analysed rabies titres of dogs seeking travel certification in Israel to assess demographic and vaccine history factors associated with antibody titres below the acceptable threshold for travel certification. Having received only one previous rabies vaccination and a longer duration since the most recent vaccination was received were primary risk factors for not achieving an adequate rabies virus neutralizing antibody titre for travel certification. These risk factors had stronger effects in younger animals, but were consistent for dogs of all ages. In particular, these findings reiterate the importance of administering at least two rabies vaccinations (the primo vaccination and subsequent booster) to ensure population-level protection against rabies in dogs globally
Extreme structure and spontaneous lift of spin degeneracy in doped perforated bilayer graphenes
Extreme structure and spin states of doped and undoped perforated bigraphenes was studied using DFT simulations. It was found that folded nanopores possess extremely high curvature of 0.34 Å−1. Dramatic structural deformation causes severe changes of the chemical properties of carbon atoms localized at the nanopores converting the folded edges to local oxidative fragments. It was found that asymmetrical coordination of either Li, Ca, or Al to the nanopores is coupled with electron transfer from metal to edge carbon atoms and breakdown of local inversion symmetry. Li-, Ca-, and Al-doped perforated AA bigraphene revealed ferromagnetic spin ordering with magnetic moments of 0.38, 0.14, and 0.32μB/unit cell, respectively, and spin polarization energy gain of 0.037eV for Ca-doped superlattice. It was shown that ferromagnetic spin ordering of bigraphene nanopores contradicts to the Nagaoka's theorem, which excludes strong electron correlations as a reason of spin polarization. Spontaneous lift of spin degeneracy was interpreted in terms of perturbing intense local electrostatic fields from extra electron charges localized at the nanopore edges, coupled with breakdown of space inversion and local translation invariances. It was shown that spin energy splitting is proportional to the matrix elements calculated on Bloch states with opposite wavevectors and perturbing electrostatic fields
Transmission Through Carbon Nanotubes With Polyhedral Caps
We study electron transport between capped carbon nanotubes and a substrate,
and relate the transmission probability to the local density of states in the
cap. Our results show that the transmission probability mimics the behavior of
the density of states at all energies except those that correspond to localized
states in the cap. Close proximity of a substrate causes hybridization of the
localized state. As a result, new transmission paths open from the substrate to
nanotube continuum states via the localized states in the cap. Interference
between various transmission paths gives rise to antiresonances in the
transmission probability, with the minimum transmission equal to zero at
energies of the localized states. Defects in the nanotube that are placed close
to the cap cause resonances in the transmission probability, instead of
antiresonances, near the localized energy levels. Depending on the spatial
position of defects, these resonant states are capable of carrying a large
current. These results are relevant to carbon nanotube based studies of
molecular electronics and probe tip applications
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