31,902 research outputs found
First-principles anisotropic constitutive relationships in β-cyclotetramethylene tetranitramine (β-HMX)
First-principles density functional theory calculations have been performed to obtain constitutive relationships in the crystalline energetic material β-cyclotetramethylene tetranitramine (β-HMX). In addition to hydrostatic loading, uniaxial compressions in the directions normal to the {100}, {010}, {001}, {110}, {101}, {011}, and {111} planes have been performed to investigate the anisotropic equation of state (EOS). The calculated lattice parameters and hydrostatic EOS are in reasonable agreement with the available experimental data. The uniaxial compression data show a significant anisotropy in the principal stresses, change in energy, band gap, and shear stresses, which might lead to the anisotropy of the elastic-plastic shock transition and shock sensitivity of β-HMX
First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate
First-principles density functional theory (DFT) calculations have been used to obtain the constitutive relationships of pentaerythritol tetranitrate (PETN-I), a crystalline energetic material. The isotropic equation of state (EOS) for hydrostatic compression has been extended to include uniaxial compressions in the , , , , , , and crystallographic directions up to a compression ratio of V/V0=0.70. DFT predicts equilibrium properties such as lattice parameters and elastic constants, as well as the hydrostatic EOS, in agreement with available experimental data. Our results show a substantial anisotropy of various properties of PETN-I upon uniaxial compression. To characterize the anisotropic traits of PETN, different physical properties of the uniaxially compressed crystal such as the energy per atom, band gap, and stress tensor have been evaluated as a function of compression ratio. The maximum shear stresses were calculated and examined for a correlation with the anisotropy in shock-initiation sensitivity
Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine
Constitutive relationships in the crystalline energetic material alpha-cyclotrimethylenetrinitramine (alpha-RDX) have been investigated using first-principles density functional theory. The equilibrium properties of alpha-RDX including unit cell parameters and bulk modulus, as well as the hydrostatic equation of state (EOS), have been obtained and compared with available experimental data. The isotropic EOS has been extended to include the anisotropic response of alpha-RDX by performing uniaxial compressions normal to several low-index planes, {100}, {010}, {001}, {110}, {101}, {011}, and {111}, in the Pbca space group. The uniaxial-compression data exhibit a considerable anisotropy in the principal stresses, changes in energy, band gaps, and shear stresses, which might play a role in the anisotropic behavior of alpha-RDX under shock loading
Evaluating implicit feedback models using searcher simulations
In this article we describe an evaluation of relevance feedback (RF) algorithms using searcher simulations. Since these algorithms select additional terms for query modification based on inferences made from searcher interaction, not on relevance information searchers explicitly provide (as in traditional RF), we refer to them as implicit feedback models. We introduce six different models that base their decisions on the interactions of searchers and use different approaches to rank query modification terms. The aim of this article is to determine which of these models should be used to assist searchers in the systems we develop. To evaluate these models we used searcher simulations that afforded us more control over the experimental conditions than experiments with human subjects and allowed complex interaction to be modeled without the need for costly human experimentation. The simulation-based evaluation methodology measures how well the models learn the distribution of terms across relevant documents (i.e., learn what information is relevant) and how well they improve search effectiveness (i.e., create effective search queries). Our findings show that an implicit feedback model based on Jeffrey's rule of conditioning outperformed other models under investigation
Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies
We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compression using classical reactive interatomic potential ReaxFF and first-principles density functional theory (DFT). Lattice parameters of PETN I, the ground state structure at ambient conditions, is obtained by ReaxFF and two different density functional methods (plane wave and LCAO pseudopotential methods) and compared with experiment. Calculated energetics and isothermal equation of state (EOS) upon hydrostatic compression obtained by DFT and ReaxFF are both in good agreement with available experimental data. Our calculations of the hydrostatic EOS at zero temperature are extended to high pressures up to 50 GPa. The anisotropic characteristics of PETN upon uniaxial compression were also calculated by both ReaxFF and DFT
Breakdown of the Luttinger sum-rule at the Mott-Hubbard transition in the one-dimensional t1-t2 Hubbard model
We investigate the momentum distribution function near the Mott-Hubbard
transition in the one-dimensional t1-t2 Hubbard model (the zig-zag Hubbard
chain), with the density-matrix renormalization-group technique. We show that
for strong interactions the Mott-Hubbard transition occurs between the
metallic-phase and an insulating dimerized phase with incommensurate spin
excitations, suggesting a decoupling of magnetic and charge excitations not
present in weak coupling. We illustrate the signatures for the Mott-Hubbard
transition and the commensurate-incommensurate transition in the insulating
spin-gapped state in their respective ground-state momentum distribution
functions
Infrared Surface Brightness Fluctuations of the Coma Elliptical NGC 4874 and the Value of the Hubble Constant
We have used the Keck I Telescope to measure K-band surface brightness
fluctuations (SBFs) of NGC 4874, the dominant elliptical galaxy in the Coma
cluster. We use deep HST WFPC2 optical imaging to account for the contamination
due to faint globular clusters and improved analysis techniques to derive
measurements of the SBF apparent magnitude. Using a new SBF calibration which
accounts for the dependence of K-band SBFs on the integrated color of the
stellar population, we measure a distance modulus of 34.99+/-0.21 mag (100+/-10
Mpc) for the Coma cluster. The resulting value of the Hubble constant is 71+/-8
km/s/Mpc, not including any systematic error in the HST Cepheid distance scale.Comment: ApJ Letters, in press. Uses emulateapj5.st
Seasonal variations of glaciochemical, isotopic and stratigraphic properties in Siple Dome (Antarctica) surface snow
Six snow-pit records recovered from Siple Dome, West Antarctica, during 1994 are used to study seasonal variations in chemical (major ion and H202), isotopic (deuterium) and physical stratigraphic properties during the 1988-94 period. Comparison of δD measurements and satellite-derived brightness temperature for the Siple Dome area suggests that most seasonal SD maxima occur within ±4 weeks of each 1 January. Several other chemical species (H2O2, non-sea-salt (nss) SO4 2-, methanesulfonic acid and NO3-) show coeval peaks with SD, together providing an accurate method for identifying summer accumulation. Sea-salt-derived species generally peak during winter/spring, but episodic input is noted throughout some years. No reliable seasonal signal is identified in species with continental sources (nssCa2+ nss Mg2+), NH4 + or nssCl-. Visible strata such as large depth-hoar layers (\u3e5 cm) are associated with summer accumulation and its metamorphosis, but smaller hoar layers and crusts are more difficult to interpret. A multi-parameter approach is found to provide the most accurate dating of these snow-pit records, and is used to determine annual layer thicknesses at each site Significant spatial accumulation variability exists on an annual basis, but mean accumulation in the sampled 10 km2 grid for the 1988-94 period is fairly uniform
Microlensing of the Lensed Quasar SDSS0924+0219
We analyze V, I and H band HST images and two seasons of R-band monitoring
data for the gravitationally lensed quasar SDSS0924+0219. We clearly see that
image D is a point-source image of the quasar at the center of its host galaxy.
We can easily track the host galaxy of the quasar close to image D because
microlensing has provided a natural coronograph that suppresses the flux of the
quasar image by roughly an order of magnitude. We observe low amplitude,
uncorrelated variability between the four quasar images due to microlensing,
but no correlated variations that could be used to measure a time delay. Monte
Carlo models of the microlensing variability provide estimates of the mean
stellar mass in the lens galaxy (0.02 Msun < M < 1.0 Msun), the accretion disk
size (the disk temperature is 5 x 10^4 K at 3.0 x 10^14 cm < rs < 1.4 x 10^15
cm), and the black hole mass (2.0 x 10^7 Msun < MBH \eta_{0.1}^{-1/2}
(L/LE)^{1/2} < 3.3 x 10^8 Msun), all at 68% confidence. The black hole mass
estimate based on microlensing is consistent with an estimate of MBH = 7.3 +-
2.4 x 10^7 Msun from the MgII emission line width. If we extrapolate the
best-fitting light curve models into the future, we expect the the flux of
images A and B to remain relatively stable and images C and D to brighten. In
particular, we estimate that image D has a roughly 12% probability of
brightening by a factor of two during the next year and a 45% probability of
brightening by an order of magnitude over the next decade.Comment: v.2 incorporates referee's comments and corrects two errors in the
original manuscript. 28 pages, 10 figures, published in Ap
Application of the Density Matrix Renormalization Group in momentum space
We investigate the application of the Density Matrix Renormalization Group
(DMRG) to the Hubbard model in momentum-space. We treat the one-dimensional
models with dispersion relations corresponding to nearest-neighbor hopping and
hopping and the two-dimensional model with isotropic nearest-neighbor
hopping. By comparing with the exact solutions for both one-dimensional models
and with exact diagonalization in two dimensions, we first investigate the
convergence of the ground-state energy. We find variational convergence of the
energy with the number of states kept for all models and parameter sets. In
contrast to the real-space algorithm, the accuracy becomes rapidly worse with
increasing interaction and is not significantly better at half filling. We
compare the results for different dispersion relations at fixed interaction
strength over bandwidth and find that extending the range of the hopping in one
dimension has little effect, but that changing the dimensionality from one to
two leads to lower accuracy at weak to moderate interaction strength. In the
one-dimensional models at half-filling, we also investigate the behavior of the
single-particle gap, the dispersion of spinon excitations, and the momentum
distribution function. For the single-particle gap, we find that proper
extrapolation in the number of states kept is important. For the spinon
dispersion, we find that good agreement with the exact forms can be achieved at
weak coupling if the large momentum-dependent finite-size effects are taken
into account for nearest-neighbor hopping. For the momentum distribution, we
compare with various weak-coupling and strong-coupling approximations and
discuss the importance of finite-size effects as well as the accuracy of the
DMRG.Comment: 15 pages, 11 eps figures, revtex
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