5,940 research outputs found
Preparation of monotectic alloys having a controlled microstructure by directional solidification under dopant-induced interface breakdown
Monotectic alloys having aligned spherical particles of rods of the minor component dispersed in a matrix of the major component are prepared by forming a melt containing predetermined amounts of the major and minor components of a chosen monotectic system, providing in the melt a dopant capable of breaking down the liquid solid interface for the chosen alloy, and directionally solidfying the melt at a selected temperature gradient and a selected rate of movement of the liquid-solid interface (growth rate). Shaping of the minor component into spheres or rods and the spacing between them are controlled by the amount of dopant and the temperature gradient and growth rate values. Specific alloy systems include Al Bi, Al Pb and Zn Bi, using a transition element such as iron
Ecdysteroids: A novel class of anabolic agents?
Increasing numbers of dietary supplements with ecdysteroids are marketed as “natural anabolic agents”. Results of recent studies suggested that their anabolic effect is mediated by estrogen receptor (ER) binding. Within this study the anabolic potency of ecdysterone was compared to well characterized anabolic substances. Effects on the fiber sizes of the soleus muscle in rats as well the diameter of C2C12 derived myotubes were used as biological readouts. Ecdysterone exhibited a strong hypertrophic effect on the fiber size of rat soleus muscle that was found even stronger compared to the test compounds metandienone (dianabol), estradienedione (trenbolox), and SARM S 1, all administered in the same dose (5 mg/kg body weight, for 21 days). In C2C12 myotubes ecdysterone (1 µM) induced a significant increase of the diameter comparable to dihydrotestosterone (1 µM) and IGF 1 (1.3 nM). Molecular docking experiments supported the ERβ mediated action of ecdysterone. To clarify its status in sports, ecdysterone should be considered to be included in the class “S1.2 Other Anabolic Agents” of the list of prohibited substances of the World Anti-Doping Agency
Determination of the gaseous hydrogen ductile-brittle transition in copper-nickel alloys
A series of copper-nickel alloys were fabricated, notched tensile specimens machined for each alloy, and the specimens tested in 34.5 MPa hydrogen and in air. A notched tensile ratio was determined for each alloy and the hydrogen environment embrittlement (HEE) determined for the alloys of 47.7 weight percent nickel to 73.5 weight percent nickel. Stacking fault probability and stacking fault energies were determined for each alloy using the x ray diffraction line shift and line profiles technique. Hydrogen environment embrittlement was determined to be influenced by stacking fault energies; however, the correlation is believed to be indirect and only partially responsible for the HEE behavior of these alloys
Kohn-Sham Exchange Potential for a Metallic Surface
The behavior of the surface barrier that forms at the metal-vacuum interface
is important for several fields of surface science. Within the Density
Functional Theory framework, this surface barrier has two non-trivial
components: exchange and correlation. Exact results are provided for the
exchange component, for a jellium metal-vacuum interface, in a slab geometry.
The Kohn-Sham exact-exchange potential has been generated by using
the Optimized Effective Potential method, through an accurate numerical
solution, imposing the correct boundary condition. It has been proved
analytically, and confirmed numerically, that ; this conclusion is not affected by the inclusion of correlation
effects. Also, the exact-exchange potential develops a shoulder-like structure
close to the interface, on the vacuum side. The issue of the classical image
potential is discussed.Comment: Phys. Rev. Lett. (to appear
Hole polaron formation and migration in olivine phosphate materials
By combining first principles calculations and experimental XPS measurements,
we investigate the electronic structure of potential Li-ion battery cathode
materials LiMPO4 (M=Mn,Fe,Co,Ni) to uncover the underlying mechanisms that
determine small hole polaron formation and migration. We show that small hole
polaron formation depends on features in the electronic structure near the
valence-band maximum and that, calculationally, these features depend on the
methodology chosen for dealing with the correlated nature of the
transition-metal d-derived states in these systems. Comparison with experiment
reveals that a hybrid functional approach is superior to GGA+U in correctly
reproducing the XPS spectra. Using this approach we find that LiNiPO4 cannot
support small hole polarons, but that the other three compounds can. The
migration barrier is determined mainly by the strong or weak bonding nature of
the states at the top of the valence band, resulting in a substantially higher
barrier for LiMnPO4 than for LiCoPO4 or LiFePO4
The Fermionic Density-functional at Feshbach Resonance
We consider a dilute gas of neutral unpolarized fermionic atoms at zero
temperature.The atoms interact via a short range (tunable) attractive
interaction. We demonstrate analytically a curious property of the gas at
unitarity. Namely, the correlation energy of the gas, evaluated by second order
perturbation theory, has the same density dependence as the first order
exchange energy, and the two almost exactly cancel each other at Feshbach
resonance irrespective of the shape of the potential, provided . Here is the range of the two-body potential, and is
defined through the number density . The implications of this
result for universality is discussed.Comment: Five pages, one table. accepted for publication in PR
Ground state of two electrons on concentric spheres
We extend our analysis of two electrons on a sphere [Phys. Rev. A {\bf 79},
062517 (2009); Phys. Rev. Lett. {\bf 103}, 123008 (2009)] to electrons on
concentric spheres with different radii. The strengths and weaknesses of
several electronic structure models are analyzed, ranging from the mean-field
approximation (restricted and unrestricted Hartree-Fock solutions) to
configuration interaction expansion, leading to near-exact wave functions and
energies. The M{\o}ller-Plesset energy corrections (up to third-order) and the
asymptotic expansion for the large-spheres regime are also considered. We also
study the position intracules derived from approximate and exact wave
functions. We find evidence for the existence of a long-range Coulomb hole in
the large-spheres regime, and infer that unrestricted Hartree-Fock theory
over-localizes the electrons.Comment: 10 pages, 10 figure
Electron Transport Through Molecules: Gate Induced Polarization and Potential Shift
We analyze the effect of a gate on the conductance of molecules by separately
evaluating the gate-induced polarization and the potential shift of the
molecule relative to the leads. The calculations use ab initio density
functional theory combined with a Green function method for electron transport.
For a general view, we study several systems: (1) atomic chains of C or Al
sandwiched between Al electrodes, (2) a benzene molecule between Au leads, and
(3) (9,0) and (5,5) carbon nanotubes. We find that the polarization effect is
small because of screening, while the effect of the potential shift is
significant, providing a mechanism for single-molecule transistors.Comment: 4 pages, 4 figure
A Multiobjective G.A./Fuzzy Logic augmented flight controller for an F16 aircraft.
An investigation is made in this paper of the pos- sibility of enhancing the performance of controllers of unstable systems while retaining safety critical function. In this case, a General Dynamics F16 fighter is considered in simulation. A fuzzy logic controller is designed and its membership functions tuned by Multiobjective Genetic Algorithms in order to design an augmented flight controller with enhanced manouverability which still retains safety critical operation. The controller is assessed in terms of pilot effort and thus reduction of pilot fatigue. The controller is incorporated into a six degree of freedom real-time flight simulator, and flight tested by a qualified pilot instructor
Orbital-Free Density Functional Theory: Kinetic Potentials and Ab-Initio Local Pseudopotentials
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of
the ground state of a system of noninteracting electrons in a general external
field is calculated using a set of orbitals. Orbital free methods attempt to
calculate this directly from the electron density by approximating the
universal but unknown kinetic energy density functional. However simple local
approximations are inaccurate and it has proved very difficult to devise
generally accurate nonlocal approximations. We focus instead on the kinetic
potential, the functional derivative of the kinetic energy DF, which appears in
the Euler equation for the electron density. We argue that the kinetic
potential is more local and more amenable to simple physically motivated
approximations in many relevant cases, and describe two pathways by which the
value of the kinetic energy can be efficiently calculated. We propose two
nonlocal orbital free kinetic potentials that reduce to known exact forms for
both slowly varying and rapidly varying perturbations and also reproduce exact
results for the linear response of the density of the homogeneous system to
small perturbations. A simple and systematic approach for generating accurate
and weak ab-initio local pseudopotentials which produce a smooth slowly varying
valence component of the electron density is proposed for use in orbital free
DF calculations of molecules and solids. The use of these local
pseudopotentials further minimizes the possible errors from the kinetic
potentials. Our theory yields results for the total energies and ionization
energies of atoms, and for the shell structure in the atomic radial density
profiles that are in very good agreement with calculations using the full
Kohn-Sham theory.Comment: To be published in Phys. Rev.
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