7,276 research outputs found
Application of single crystal superalloys for Earth-to-orbit propulsion systems
Single crystal superalloys were first identified as potentially useful engineering materials for aircraft gas turbine engines in the mid-1960's. Although they were not introduced into service as turbine blades in commercial aircraft engines until the early 1980's, they have subsequently accumulated tens of millions of flight hours in revenue producing service. The space shuttle main engine (SSME) and potential advanced earth-to-orbit propulsion systems impose severe conditions on turbopump turbine blades which for some potential failure modes are more severe than in aircraft gas turbines. Research activities which are directed at evaluating the potential for single crystal superalloys for application as turbopump turbine blades in the SSME and advanced rocket engines are discussed. The mechanical properties of these alloys are summarized and the effects of hydrogen are noted. The use of high gradient directional solidification and hot isostatic pressing to improve fatigue properties is also addressed
All-electron GW calculation for molecules: Ionization energy and electron affinity of conjugated molecules
An efficient all-electron GW method and a quasiparticle
selfconsistent GW (QSGW) method for molecules are proposed in the molecular
orbital space with the full random phase approximation. The convergence with
basis set is examined. As an application, the ionization energy () and
electron affinity () of a series of conjugated molecules (up to 32 atoms)
are calculated and compared to experiment. The QSGW result improves the
GW result and both of them are in significantly better agreement with
experimental data than those from Hartree-Fock (HF) and hybrid density
functional calculations, especially for . The nearly correct energy gap and
suppressed self-interaction error by the HF exchange make our method a good
candidate for investigating electronic and transport properties of molecular
systems.Comment: 4 pages, 2 figures, 1 tabl
An exactly size consistent geminal power via Jastrow factor networks in a local one particle basis
The accurate but expensive product of geminals ansatz may be approximated by
a geminal power, but this approach sacrifices size consistency. Here we show
both analytically and numerically that a size consistent form very similar to
the product of geminals can be recovered using a network of location specific
Jastrow factors. Upon variational energy minimization, the network creates
particle number projections that remove the charge fluctuations responsible for
size inconsistency. This polynomial cost approach captures strong many-electron
correlations, giving a maximum error of just 1.8 kcal/mol during the
double-bond dissociation of H2O in an STO-3G atomic orbital basis.Comment: Updated the original arXiv submission to include improvements
resulting from journal peer review. 5 pages, 4 figures, 1 tabl
Comment on "Modifying the variational principle in the action integral functional derivation of time-dependent density functional theory" by Jochen Schirmer [arXiv:1010.4223]
In a paper recently published in Phys. Rev. A [arXiv:1010.4223], Schirmer has
criticized an earlier work of mine [arXiv:0803.2727], as well as the
foundations of time-dependent density functional theory. In Ref.[2], I showed
that the so-called "causality paradox" - i.e., the failure of the
exchange-correlation potential derived from the Runge-Gross time-dependent
variational principle to satisfy causality requirements - can be solved by a
careful reformulation of that variational principle. Fortunately, the criticism
presented in Ref.[1] is based on elementary misunderstandings of the nature of
functionals, gauge transformations, and the time-dependent variational
principle. In this Comment I wish to point out and clear these
misunderstandings.Comment: 4 pages. Accepted for publication in Phys. Rev.
Treatments of the exchange energy in density-functional theory
Following a recent work [Gal, Phys. Rev. A 64, 062503 (2001)], a simple
derivation of the density-functional correction of the Hartree-Fock equations,
the Hartree-Fock-Kohn-Sham equations, is presented, completing an integrated
view of quantum mechanical theories, in which the Kohn-Sham equations, the
Hartree-Fock-Kohn-Sham equations and the ground-state Schrodinger equation
formally stem from a common ground: density-functional theory, through its
Euler equation for the ground-state density. Along similar lines, the Kohn-Sham
formulation of the Hartree-Fock approach is also considered. Further, it is
pointed out that the exchange energy of density-functional theory built from
the Kohn-Sham orbitals can be given by degree-two homogeneous N-particle
density functionals (N=1,2,...), forming a sequence of degree-two homogeneous
exchange-energy density functionals, the first element of which is minus the
classical Coulomb-repulsion energy functional.Comment: 19 pages; original manuscript from 2001 (v1) revised for publication,
with presentation substantially improved, some errors corrected, plus an
additional summarizing figure (Appendix B) include
Non-empirical hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound
A simple and completely general representation of the exact
exchange-correlation functional of density-functional theory is derived from
the universal Lieb-Oxford bound, which holds for any Coulomb-interacting
system. This representation leads to an alternative point of view on popular
hybrid functionals, providing a rationale for why they work and how they can be
constructed. A similar representation of the exact correlation functional
allows to construct fully non-empirical hyper-generalized-gradient
approximations (HGGAs), radically departing from established paradigms of
functional construction. Numerical tests of these HGGAs for atomic and
molecular correlation energies and molecular atomization energies show that
even simple HGGAs match or outperform state-of-the-art correlation functionals
currently used in solid-state physics and quantum chemistry.Comment: v2: Major revison. Added information on relation to the gradient
expansion and to local hybrids, improved discussion of size consistency and
of performance relative to other functional
Living absence:the strange geographies of missing people
In this paper ‘missing people’ gain an unstable presence through their (restaged) testimonies recounting individual occupations of material urban public space during the lived practice of absence. We explore ‘missing experience’ with reference to homeless geographies, and as constituted by paradoxical spatialities in which people are both absent and present. We seek to understand such urban geographies of absence through diverse voices of missing people, who discuss their embodiment of unusual rhythmic occupations of the city. We conclude by considering how a new politics of missing people might take account of such voices in ways to think further about rights-to-be-absent in the city
Spin-independent v-representability of Wigner crystal oscillations in one-dimensional Hubbard chains: The role of spin-charge separation
Electrons in one-dimension display the unusual property of separating their
spin and charge into two independent entities: The first, which derive from
uncharged spin-1/2 electrons, can travel at different velocities when compared
with the second, built from charged spinless electrons. Predicted theoretically
in the early sixties, the spin-charge separation has attracted renewed
attention since the first evidences of experimental observation, with usual
mentions as a possible explanation for high-temperature superconductivity. In
one-dimensional (1D) model systems, the spin-charge separation leads the
frequencies of Friedel oscillations to suffer a 2k_F -- 4k_F crossover, mainly
when dealing with strong correlations, where they are referred to as Wigner
crystal oscillations. In non-magnetized systems, the current density
functionals which are applied to the 1D Hubbard model are not seen to reproduce
this crossover, referring to a more fundamental question: Are the Wigner
crystal oscillations in 1D systems non-interacting v-representable? Or, is
there a spin-independent Kohn-Sham potential which is able to yield spin-charge
separation? Finding an appropriate answer to both questions is our main task
here. By means of exact and DMRG solutions, as well as, a new approach of
exchange-correlation potential, we show the answer to be positive.
Specifically, the v-representable 4k_F oscillations emerge from attractive
interactions mediated by positively charged spinless holes -- the holons -- as
an additional contribution to the repulsive on-site Hubbard interaction
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
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