334 research outputs found
Structural stability of Fe5Si3 and Ni2Si studied by high-pressure x-ray diffraction and ab initio total-energy calculations
We performed high-pressure angle dispersive x-ray diffraction measurements on
Fe5Si3 and Ni2Si up to 75 GPa. Both materials were synthesized in bulk
quantities via a solid-state reaction. In the pressure range covered by the
experiments, no evidence of the occurrence of phase transitions was observed.
On top of that, Fe5Si3 was found to compress isotropically, whereas an
anisotropic compression was observed in Ni2Si. The linear incompressibility of
Ni2Si along the c-axis is similar in magnitude to the linear incompressibility
of diamond. This fact is related to the higher valence-electron charge density
of Ni2Si along the c-axis. The observed anisotropic compression of Ni2Si is
also related to the layered structure of Ni2Si where hexagonal layers of Ni2+
cations alternate with graphite-like layers formed by (NiSi)2- entities. The
experimental results are supported by ab initio total-energy calculations
carried out using density functional theory and the pseudopotential method. For
Fe5Si3, the calculations also predicted a phase transition at 283 GPa from the
hexagonal P63/mcm phase to the cubic structure adopted by Fe and Si in the
garnet Fe5Si3O12. The room-temperature equations of state for Fe5Si3 and Ni2Si
are also reported and a possible correlation between the bulk modulus of iron
silicides and the coordination number of their minority element is discussed.
Finally, we report novel descriptions of these structures, in particular of the
predicted high-pressure phase of Fe5Si3 (the cation subarray in the garnet
Fe5Si3O12), which can be derived from spinel Fe2SiO4 (Fe6Si3O12).Comment: 44 pages, 13 figures, 3 Table
Complex-Temperature Properties of the Ising Model on 2D Heteropolygonal Lattices
Using exact results, we determine the complex-temperature phase diagrams of
the 2D Ising model on three regular heteropolygonal lattices, (kagom\'{e}), , and (bathroom
tile), where the notation denotes the regular -sided polygons adjacent to
each vertex. We also work out the exact complex-temperature singularities of
the spontaneous magnetisation. A comparison with the properties on the square,
triangular, and hexagonal lattices is given. In particular, we find the first
case where, even for isotropic spin-spin exchange couplings, the nontrivial
non-analyticities of the free energy of the Ising model lie in a
two-dimensional, rather than one-dimensional, algebraic variety in the
plane.Comment: 31 pages, latex, postscript figure
A new polymorphic material? Structural degeneracy of ZrMn_2
Based on density functional calculations, we propose that ZrMn_2 is a
polymorphic material. We predict that at low temperatures the cubic C15, and
the hexagonal C14 and C36 structures of the Laves phase compound ZrMn_2 are
nearly equally stable within 0.3 kJmol^{-1} or 30 K. This degeneracy occurs
when the Mn atoms magnetize spontaneously in a ferromagnetic arrangement
forming the states of lowest energy. From the temperature dependent free
energies at T approx 160K we predict a transition from the most stable C15 to
the C14 structure, which is the experimentally observed structure at elevated
temperatures.Comment: 4 pages, 3 figure
Stereo Laryngoscopic Impact Site Prediction for Droplet-Based Stimulation of the Laryngeal Adductor Reflex
The laryngeal adductor reflex (LAR) is a vital reflex of the human larynx. LAR malfunctions may cause life-threatening aspiration events. An objective, noninvasive, and reproducible method for LAR assessment is still lacking. Stimulation of the larynx by droplet impact, termed Microdroplet Impulse Testing of the LAR (MIT-LAR), may remedy this situation. However, droplet instability and imprecise stimulus application thus far prevented MIT-LAR from gaining clinical relevance. We present a system comprising two alternative, custom-built stereo laryngoscopes, each offering a distinct set of properties, a droplet applicator module, and image/point cloud processing algorithms to enable a targeted, droplet-based LAR stimulation. Droplet impact site prediction (ISP) is achieved by droplet trajectory identification and spatial target reconstruction. The reconstruction and ISP accuracies were experimentally evaluated. Global spatial reconstruction errors at the glottal area of (0.3±0.3) mm and (0.4±0.3) mm and global ISP errors of (0.9±0.6) mm and (1.3±0.8) mm were found for a rod lens-based and an alternative, fiberoptic laryngoscope, respectively. In the case of the rod lens-based system, 96% of all observed ISP error values are inferior to 2 mm; a value of 80% was found with the fiberoptic assembly. This contribution represents an important step towards introducing a reproducible and objective LAR screening method into the clinical routine
Crystal structure of Cu-Sn-In alloys around the {\eta} phase field studied by neutron diffraction
The study of the Cu-Sn-In ternary system has become of great importance in
recent years, due to new environmental regulations forcing to eliminate the use
of Pb in bonding technologies for electronic devices. A key relevant issue
concerns the intermetallic phases which grow in the bonding zone and are
determining in their quality and performance. In this work, we focus in the
{\eta}-phase (Cu2In or Cu6Sn5) that exists in both end binaries and as a
ternary phase. We present a neutron diffraction study of the constitution and
crystallography of a series of alloys around the 60 at.% Cu composition, and
with In contents ranging from 0 to 25 at.%, quenched from 300\degreeC. The
alloys were characterized by scanning electron microscopy, probe microanalysis
and high-resolution neutron diffraction. The Rietveld refinement of neutron
diffraction data allowed to improve the currently available model for site
occupancies in the hexagonal {\eta}-phase in the binary Cu-Sn as well as in
ternary alloys. For the first time, structural data is reported in the ternary
Cu-Sn-In {\eta}-phase as a function of composition, information that is of
fundamental technological importance as well as valuable input data for ongoing
modelisations of the ternary phase diagram.Comment: 8 pages, 10 figure
Lower Bounds and Series for the Ground State Entropy of the Potts Antiferromagnet on Archimedean Lattices and their Duals
We prove a general rigorous lower bound for
, the exponent of the ground state
entropy of the -state Potts antiferromagnet, on an arbitrary Archimedean
lattice . We calculate large- series expansions for the exact
and compare these with our lower bounds on
this function on the various Archimedean lattices. It is shown that the lower
bounds coincide with a number of terms in the large- expansions and hence
serve not just as bounds but also as very good approximations to the respective
exact functions for large on the various lattices
. Plots of are given, and the general dependence on
lattice coordination number is noted. Lower bounds and series are also
presented for the duals of Archimedean lattices. As part of the study, the
chromatic number is determined for all Archimedean lattices and their duals.
Finally, we report calculations of chromatic zeros for several lattices; these
provide further support for our earlier conjecture that a sufficient condition
for to be analytic at is that is a regular
lattice.Comment: 39 pages, Revtex, 9 encapsulated postscript figures, to appear in
Phys. Rev.
Unconventional magnetism in all-carbon nanofoam
We report production of nanostructured carbon foam by a high-repetition-rate,
high-power laser ablation of glassy carbon in Ar atmosphere. A combination of
characterization techniques revealed that the system contains both sp2 and sp3
bonded carbon atoms. The material is a novel form of carbon in which
graphite-like sheets fill space at very low density due to strong hyperbolic
curvature, as proposed for ?schwarzite?. The foam exhibits ferromagnetic-like
behaviour up to 90 K, with a narrow hysteresis curve and a high saturation
magnetization. Such magnetic properties are very unusual for a carbon
allotrope. Detailed analysis excludes impurities as the origin of the magnetic
signal. We postulate that localized unpaired spins occur because of topological
and bonding defects associated with the sheet curvature, and that these spins
are stabilized due to the steric protection offered by the convoluted sheets.Comment: 14 pages, including 2 tables and 7 figs. Submitted to Phys Rev B 10
September 200
New polymorph of InVO4: A high-pressure structure with six-coordinated vanadium
This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Inorganic Chemestry, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/ic402043xA new wolframite-type polymorph of InVO4 is identified under compression near 7 GPa by in situ high-pressure (HP) X-ray diffraction (XRD) and Raman spectroscopic investigations on the stable orthorhombic InVO4. The structural transition is accompanied by a large volume collapse (Delta V/V = -14%) and a drastic increase in bulk modulus (from 69 to 168 GPa). Both techniques also show the existence of a third phase coexisting with the low- and high-pressure phases in a limited pressure range close to the transition pressure. XRD studies revealed a highly anisotropic compression in orthorhombic InVO4. In addition, the compressibility becomes nonlinear in the HP polymorph. The volume collapse in the lattice is related to an increase of the polyhedral coordination around the vanadium atoms. The transformation is not fully reversible. The drastic change in the polyhedral arrangement observed at the transition is indicative of a reconstructive phase transformation. The HP phase here found is the only modification of InVO4 reported to date with 6-fold coordinated vanadium atoms. Finally, Raman frequencies and pressure coefficients in the low- and high-pressure phases of InVO4 are reported.This research supported by the Spanish government MINECO under Grant Nos. MAT2010-21270-C04-01/04 and CSD2007-00045. O.G. acknowledges support from Vicerrectorado de Investigacion y Desarrollo of UPV (Grant No. UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11). S.N.A. acknowledges support provided by Universitat de Valencia during his visit to it. B.G.-D. acknowledges the financial support from MINECO through the FPI program.Errandonea, D.; Gomis Hilario, O.; García-Domene, B.; Pellicer Porres, J.; Katari, V.; Achary, SN.; Tyagi, AK.... (2013). New polymorph of InVO4: A high-pressure structure with six-coordinated vanadium. Inorganic Chemistry. 52(21):12790-12798. https://doi.org/10.1021/ic402043xS1279012798522
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