757 research outputs found
Configurational order-disorder induced metal-nonmetal transition in BC studied with first-principles superatom-special quasirandom structure method
Due to a large discrepancy between theory and experiment, the electronic
character of crystalline boron carbide BC has been a controversial
topic in the field of icosahedral boron-rich solids. We demonstrate that this
discrepancy is removed when configurational disorder is accurately considered
in the theoretical calculations. We find that while ordered ground state
BC is metallic, configurationally disordered BC,
modeled with a superatom-special quasirandom structure method, goes through a
metal to non-metal transition as the degree of disorder is increased with
increasing temperature. Specifically, one of the chain-end carbon atoms in the
CBC chains substitutes a neighboring equatorial boron atom in a B
icosahedron bonded to it, giving rise to a BC(BBC) unit. The
atomic configuration of the substitutionally disordered BC thus
tends to be dominated by a mixture between B(CBC) and
BC(BBC). Due to splitting of valence states in
BC(BBC), the electron deficiency in B(CBC) is gradually
compensated
A 10B-based neutron detector with stacked Multiwire Proportional Counters and macrostructured cathodes
We present the results of the measurements of the detection efficiency for a
4.7 \r{A} neutron beam incident upon a detector incorporating a stack of up to
five MultiWire Proportional Counters (MWPC) with Boron-coated cathodes. The
cathodes were made of Aluminum and had a surface exhibiting millimeter-deep
V-shaped grooves of 45{\deg}, upon which the thin Boron film was deposited by
DC magnetron sputtering. The incident neutrons interacting with the converter
layer deposited on the sidewalls of the grooves have a higher capture
probability, owing to the larger effective absorption film thickness. This
leads to a higher overall detection efficiency for the grooved cathode when
compared to a cathode with a flat surface. Both the experimental results and
the predictions of the GEANT4 model suggests that a 5-counter detector stack
with coated grooved cathodes has the same efficiency as a 7-counter stack with
flat cathodes. The reduction in the number of counters in the stack without
altering the detection efficiency will prove highly beneficial for large-area
position-sensitive detectors for neutron scattering applications, for which the
cost-effective manufacturing of the detector and associated readout electronics
is an important objective. The proposed detector concept could be a
technological option for one of the new chopper spectrometers and other
instruments planned to be built at the future European Spallation Source in
Sweden. These results with macrostructured cathodes generally apply not just to
MWPCs but to other gaseous detectors as well.Comment: 14 pages, 9 figure
Surface Morphology of Unused and Used HydromerR-Coated Intravenous Catheters
HydromerR-coated polyurethane (Erythroflex)R catheters, unused, or intravenously inserted for 2-20 days, were studied by scanning electron microscopy (SEM). Both unfixed and fixed (2% glutar-aldehyde in phosphate buffer), and air-or critical-point dried (CPD) specimens were investigated. The catheter segments were sputter-coated with approx. 20 nm gold and studied at an accelerating voltage of 20 kV. The specimens were examined for surface depositions, thickness and structure of the HydromerR layers, and occurrence of adhering and embedded bacteria.
The outer HydromerR layer showed, in the un-used specimens, scratches and fissures, as well as adhering foreign bodies. In used specimens, the layer was swollen, with cracks (like dried earth ), and, occasionally , amorphous substances and coccoid bacteria were seen adhering. Damage to the layer, or even its total disappearance was also noted in some specimens.
The inner (luminal) HydromerR layer was, in unused specimens, clean and slightly wavy. In used catheters, it was thicker, possibly swollen, with small, isolated or agglomerated protrusions, like a lunar landscape . Adhering platelets and amorphous substances were also occasionally seen.
The results suggest that the HydromerR is a fragile material in both its dry and wet forms. Thus, the HydromerR-coated catheters should neither be stored in flexible packs, nor inserted by the Seldinger technique. The findings do not support the belief that the HydromerR-coating can prevent either thrombus formation, or intraluminal occlusion of the in-situ catheters
A unified cluster expansion method applied to the configurational thermodynamics of cubic TiAlN
We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster
expansion approach for the alloy problem. The purely configurational part of
the alloy Hamiltonian is expanded in terms of concentration and volume
dependent effective cluster interactions. By separate expansions of the
chemical fixed-lattice, and local lattice relaxation terms of the ordering
energies, we demonstrate how the screened generalized perturbation method can
be fruitfully combined with a concentration dependent Connolly-Williams cluster
expansion method. Utilising the obtained Hamiltonian in Monte Carlo simulations
we access the free energy of Ti1-xAlxN alloys and construct the isostructural
phase diagram. The results show surprising similarities with the previously
obtained mean-field results: The metastable c-TiAlN is subject to coherent
spinodal decomposition over a larger part of the concentration range, e.g. from
x >= 0.33 at 2000 K.Comment: 21 pages, 7 figure
Gene duplication of the zebrafish kit ligand and partitioning of melanocyte development functions to kit ligand a
The retention of particular genes after the whole genome duplication in zebrafish has given insights into how genes may evolve through partitioning of ancestral functions. We examine the partitioning of expression patterns and functions of two zebrafish kit ligands, kit ligand a (kitla) and kit ligand b (kitlb), and discuss their possible coevolution with the duplicated zebrafish kit receptors (kita and kitb). In situ hybridizations show that kitla mRNA is expressed in the trunk adjacent to the notochord in the middle of each somite during stages of melanocyte migration and later expressed in the skin, when the receptor is required for melanocyte survival. kitla is also expressed in other regions complementary to kita receptor expression, including the pineal gland, tail bud, and ear. In contrast, kitlb mRNA is expressed in brain ventricles, ear, and cardinal vein plexus, in regions generally not complementary to either zebrafish kit receptor ortholog. However, like kitla, kitlb is expressed in the skin during stages consistent with melanocyte survival. Thus, it appears that kita and kitla have maintained congruent expression patterns, while kitb and kitlb have evolved divergent expression patterns. We demonstrate the interaction of kita and kitla by morpholino knockdown analysis. kitla morphants, but not kitlb morphants, phenocopy the null allele of kita, with defects for both melanocyte migration and survival. Furthermore, kitla morpholino, but not kitlb morpholino, interacts genetically with a sensitized allele of kita, confirming that kitla is the functional ligand to kita. Last, we examine kitla overexpression in embryos, which results in hyperpigmentation caused by an increase in the number and size of melanocytes. This hyperpigmentation is dependent on kita function. We conclude that following genome duplication, kita and kitla have maintained their receptor-ligand relationship, coevolved complementary expression patterns, and that functional analysis reveals that most or all of the kita receptor's function in the embryo are promoted by its interaction with kitla. © 2007 Hultman et al
Adaptive hard and tough mechanical response in single-crystal B1 VNx ceramics via control of anion vacancies
High hardness and toughness are generally considered mutually exclusive
properties for single-crystal ceramics. Combining experiments and ab initio
molecular dynamics (AIMD) atomistic simulations at room temperature, we
demonstrate that both the hardness and toughness of single-crystal
NaCl-structure VNx/MgO(001) thin films are simultaneously enhanced through the
incorporation of anion vacancies. Nanoindentation results show that VN0.8, here
considered as representative understoichiometric VNx system, is ~20% harder, as
well as more resistant to fracture than stoichiometric VN samples. AIMD
modeling of VN and VN0.8 supercells subjected to [001] and [110] elongation
reveal that the tensile strengths of the two materials are similar.
Nevertheless, while the stoichiometric VN phase systematically cleaves in a
brittle manner at tensile yield points, the understoichiometric compound
activates transformation-toughening mechanisms that dissipate accumulated
stresses. AIMD simulations also show that VN0.8 exhibits an initially greater
resistance to both {110} and {111} shear deformation than VN.
However, for progressively increasing shear strains, the VN0.8 mechanical
behavior gradually evolves from harder to more ductile than VN. The transition
is mediated by anion vacancies, which facilitate {110} and {111}
lattice slip by reducing activation shear stresses by as much as 35%.
Electronic-structure analyses show that the two-regime hard/tough mechanical
response of VN0.8 primarily stems from its intrinsic ability to transfer d
electrons between 2nd-neighbor and 4th-neighbor (i.e., across vacancy sites)
V-V metallic states. Our work offers a route for electronic-structure design of
hard materials in which a plastic mechanical response is triggered with
loading
Effects of surface vibrations on interlayer mass-transport: ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands
We carry out density-functional ab initio molecular dynamics (AIMD)
simulations of Ti adatom (Tiad) migration on, and descent from, TiN
-faceted epitaxial islands on TiN(001) at temperatures T ranging from 1200
to 2400 K. Adatom-descent energy-barriers determined via ab initio
nudged-elastic-band calculations at 0 Kelvin suggest that Ti interlayer
transport on TiN(001) occurs essentially exclusively via direct hopping onto a
lower layer. However, AIMD simulations reveal comparable rates for Tiad descent
via direct-hopping vs. push-out/exchange with a Ti island edge atom for T >=
1500 K. We demonstrate that the effect is due to surface vibrations, which
yield considerably lower activation energies at finite temperatures by
significantly modifying the adatom push/out-exchange reaction pathway.Comment: 13 Figure
Zero-bias anomalies of point contact resistance due to adiabatic electron renormalization of dynamical defects
We study effect of the adiabatic electron renormalization on the parameters
of the dynamical defects in the ballistic metallic point contact. The upper
energy states of the ``dressed'' defect are shown to give a smaller
contribution to a resistance of the contact than the lower energy ones. This
holds both for the "classical" renormalization related to defect coupling with
average local electron density and for the "mesoscopic" renormalization caused
by the mesoscopic fluctuations of electronic density the dynamical defects are
coupled with. In the case of mesoscopic renormalization one may treat the
dynamical defect as coupled with Friedel oscillations originated by the other
defects, both static and mobile. Such coupling lifts the energy degeneracy of
the states of the dynamical defects giving different mesoscopic contribution to
resistance, and provides a new model for the fluctuator as for the object
originated by the electronic mesoscopic disorder rather than by the structural
one. The correlation between the defect energy and the defect contribution to
the resistance leads to zero-temperature and zero-bias anomalies of the point
contact resistance.
A comparison of these anomalies with those predicted by the Two Channel Kondo
Model (TCKM) is made. It is shown, that although the proposed model is based on
a completely different from TCKM physical background, it leads to a zero-bias
anomalies of the point contact resistance, which are qualitatively similar to
TCKM predictions.Comment: 6 pages, to be published in Phys. Rev.
Counting matrices over finite fields with support on skew Young diagrams and complements of Rothe diagrams
We consider the problem of finding the number of matrices over a finite field
with a certain rank and with support that avoids a subset of the entries. These
matrices are a q-analogue of permutations with restricted positions (i.e., rook
placements). For general sets of entries these numbers of matrices are not
polynomials in q (Stembridge 98); however, when the set of entries is a Young
diagram, the numbers, up to a power of q-1, are polynomials with nonnegative
coefficients (Haglund 98).
In this paper, we give a number of conditions under which these numbers are
polynomials in q, or even polynomials with nonnegative integer coefficients. We
extend Haglund's result to complements of skew Young diagrams, and we apply
this result to the case when the set of entries is the Rothe diagram of a
permutation. In particular, we give a necessary and sufficient condition on the
permutation for its Rothe diagram to be the complement of a skew Young diagram
up to rearrangement of rows and columns. We end by giving conjectures
connecting invertible matrices whose support avoids a Rothe diagram and
Poincar\'e polynomials of the strong Bruhat order.Comment: 24 pages, 9 figures, 1 tabl
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