1,916 research outputs found
A fully quantum mechanical calculation of the diffusivity of hydrogen in iron using the tight binding approximation and path integral theory
We present calculations of free energy barriers and diffusivities as
functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a
fully quantum mechanical approach since the total energy landscape is computed
using a new self consistent, transferable tight binding model for interstitial
impurities in magnetic iron. Also the hydrogen nucleus is treated quantum
mechanically and we compare here two approaches in the literature both based in
the Feynman path integral formulation of statistical mechanics. We find that
the quantum transition state theory which admits greater freedom for the proton
to explore phase space gives result in better agreement with experiment than
the alternative which is based on fixed centroid calculations of the free
energy barrier. We also find results in better agreement compared to recent
centroid molecular dynamics (CMD) calculations of the diffusivity which
employed a classical interatomic potential rather than our quantum mechanical
tight binding theory. In particular we find first that quantum effects persist
to higher temperatures than previously thought, and conversely that the low
temperature diffusivity is smaller than predicted in CMD calculations and
larger than predicted by classical transition state theory. This will have
impact on future modeling and simulation of hydrogen trapping and diffusion
Electronic structure and total energy of interstitial hydrogen in iron: Tight binding models
An application of the tight binding approximation is presented for the
description of electronic structure and interatomic force in magnetic iron,
both pure and containing hydrogen impurities. We assess the simple canonical
d-band description in comparison to a non orthogonal model including s and d
bands. The transferability of our models is tested against known properties
including the segregation energies of hydrogen to vacancies and to surfaces of
iron. In many cases agreement is remarkably good, opening up the way to quantum
mechanical atomistic simulation of the effects of hydrogen on mechanical
properties
Vibrational Instability of Metal-Poor Low-Mass Main-Sequence Stars
We find that low-degree low-order g-modes become unstable in metal-poor
low-mass stars due to the -mechanism of the pp-chain. Since the
outer convection zone of these stars is limited only to the very outer layers,
the uncertainty in the treatment of convection does not affect the result
significantly. The decrease in metallicity leads to decrease in opacity and
hence increase in luminosity of a star. This makes the star compact and results
in decrease in the density contrast, which is favorable to the
-mechanism instability. We find also instability for high order
g-modes of metal-poor low-mass stars by the convective blocking mechanism.
Since the effective temperature and the luminosity of metal-poor stars are
significantly higher than those of Pop I stars, the stars showing
Dor-type pulsation are substantially less massive than in the case of Pop I
stars. We demonstrate that those modes are unstable for about
stars in the metal-poor case.Comment: 4 pages, 4 figures, To be published in Astrophysics and Space Science
Proceedings series (ASSP). Proceedings of the "20th Stellar Pulsation
Conference Series: Impact of new instrumentation and new insights in stellar
pulsations", 5-9 September 2011, Granada, Spai
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Pennies for Your Thoughts: A Case Series of Pancytopenia Due to Zinc-Induced Copper Deficiency in the Same Patient
A 47-year-old schizophrenic male presented on three separate occasions with pancytopenia and sideroblastic anemia due to copper deficiency from massive zinc penny ingestion. The poisoning was treated differently on each visit: intravenous (IV) copper plus surgical decontamination and chelation with calcium disodium versenate (CaNa2EDTA); IV copper plus whole bowel irrigation; and IV copper with surgical decontamination only. Serum zinc half-lives were 80.0 hours, 233.2 hours, and 83.9 hours, respectively. Importantly, chelation with CaNa2EDTA did not significantly alter the elimination half-life. This is the first reported case of the same patient being treated on three different occasions with three different regimens for this condition
Phoretic Motion of Spheroidal Particles Due To Self-Generated Solute Gradients
We study theoretically the phoretic motion of a spheroidal particle, which
generates solute gradients in the surrounding unbounded solvent via chemical
reactions active on its surface in a cap-like region centered at one of the
poles of the particle. We derive, within the constraints of the mapping to
classical diffusio-phoresis, an analytical expression for the phoretic velocity
of such an object. This allows us to analyze in detail the dependence of the
velocity on the aspect ratio of the polar and the equatorial diameters of the
particle and on the fraction of the particle surface contributing to the
chemical reaction. The particular cases of a sphere and of an approximation for
a needle-like particle, which are the most common shapes employed in
experimental realizations of such self-propelled objects, are obtained from the
general solution in the limits that the aspect ratio approaches one or becomes
very large, respectively.Comment: 18 pages, 5 figures, to appear in European Physical Journal
A tight binding model for water
We demonstrate for the first time a tight binding model for water
incorporating polarizable anions. A novel aspect is that we adopt a "ground up"
approach in that properties of the monomer and dimer only are fitted.
Subsequently we make predictions of the structure and properties of hexamer
clusters, ice-XI and liquid water. A particular feature, missing in current
tight binding and semiempirical hamiltonians, is that we reproduce the almost
two-fold increase in molecular dipole moment as clusters are built up towards
the limit of bulk liquid. We concentrate on properties of liquid water which
are very well rendered in comparison with experiment and published density
functional calculations. Finally we comment on the question of the contrasting
densities of water and ice which is central to an understanding of the
subtleties of the hydrogen bond
Modules for Experiments in Stellar Astrophysics (MESA): Convective Boundaries, Element Diffusion, and Massive Star Explosions
We update the capabilities of the software instrument Modules for Experiments
in Stellar Astrophysics (MESA) and enhance its ease of use and availability.
Our new approach to locating convective boundaries is consistent with the
physics of convection, and yields reliable values of the convective core mass
during both hydrogen and helium burning phases. Stars with
become white dwarfs and cool to the point where the electrons are degenerate
and the ions are strongly coupled, a realm now available to study with MESA due
to improved treatments of element diffusion, latent heat release, and blending
of equations of state. Studies of the final fates of massive stars are extended
in MESA by our addition of an approximate Riemann solver that captures shocks
and conserves energy to high accuracy during dynamic epochs. We also introduce
a 1D capability for modeling the effects of Rayleigh-Taylor instabilities that,
in combination with the coupling to a public version of the STELLA radiation
transfer instrument, creates new avenues for exploring Type II supernovae
properties. These capabilities are exhibited with exploratory models of
pair-instability supernova, pulsational pair-instability supernova, and the
formation of stellar mass black holes. The applicability of MESA is now widened
by the capability of importing multi-dimensional hydrodynamic models into MESA.
We close by introducing software modules for handling floating point exceptions
and stellar model optimization, and four new software tools -- MESAWeb,
MESA-Docker, pyMESA, and mesastar.org -- to enhance MESA's education and
research impact.Comment: 64 pages, 61 figures; Accepted to AAS Journal
The stabilizing role of itinerant ferromagnetism in inter-granular cohesion in iron
We present a simple, general energy functional for ferromagnetic materials
based upon a local spin density extension to the Stoner theory of itinerant
ferromagnetism. The functional reproduces well available ab initio results and
experimental interfacial energies for grain boundaries in iron. The model shows
that inter-granular cohesion along symmetric tilt boundaries in iron is
dependent upon strong magnetic structure at the interface, illuminates the
mechanisms underlying this structure, and provides a simple explanation for
relaxation of the atomic structure at these boundaries.Comment: In review at Phys. Rev. Lett. Submitted 23 September 1997; revised 16
March 199
Structural and chemical embrittlement of grain boundaries by impurities: a general theory and first principles calculations for copper
First principles calculations of the Sigma 5 (310)[001] symmetric tilt grain
boundary in Cu with Bi, Na, and Ag substitutional impurities provide evidence
that in the phenomenon of Bi embrittlement of Cu grain boundaries electronic
effects do not play a major role; on the contrary, the embrittlement is mostly
a structural or "size" effect. Na is predicted to be nearly as good an
embrittler as Bi, whereas Ag does not embrittle the boundary in agreement with
experiment. While we reject the prevailing view that "electronic" effects
(i.e., charge transfer) are responsible for embrittlement, we do not exclude
the role of chemistry. However numerical results show a striking equivalence
between the alkali metal Na and the semi metal Bi, small differences being
accounted for by their contrasting "size" and "softness" (defined here). In
order to separate structural and chemical effects unambiguously if not
uniquely, we model the embrittlement process by taking the system of grain
boundary and free surfaces through a sequence of precisely defined gedanken
processes; each of these representing a putative mechanism. We thereby identify
three mechanisms of embrittlement by substitutional impurities, two of which
survive in the case of embrittlement or cohesion enhancement by interstitials.
Two of the three are purely structural and the third contains both structural
and chemical elements that by their very nature cannot be further unravelled.
We are able to take the systems we study through each of these stages by
explicit computer simulations and assess the contribution of each to the nett
reduction in intergranular cohesion. The conclusion we reach is that
embrittlement by both Bi and Na is almost exclusively structural in origin;
that is, the embrittlement is a size effect.Comment: 13 pages, 5 figures; Accepted in Phys. Rev.
Generalized stacking fault energetics and dislocation properties: compact vs. spread unit dislocation structures in TiAl and CuAu
We present a general scheme for analyzing the structure and mobility of
dislocations based on solutions of the Peierls-Nabarro model with a two
component displacement field and restoring forces determined from the ab-initio
generalized stacking fault energetics (ie., the so-called -surface).
The approach is used to investigate dislocations in L1 TiAl and CuAu;
predicted differences in the unit dislocation properties are explicitly related
with features of the -surface geometry. A unified description of
compact, spread and split dislocation cores is provided with an important
characteristic "dissociation path" revealed by this highly tractable scheme.Comment: 7 two columns pages, 2 eps figures. Phys. Rev. B. accepted November
199
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