Confronting Neutron Star Cooling Theories with New Observations

With the successful launch of Chandra and XMM/Newton X-ray space missions combined with the lower-energy band observations, we are in the position where careful comparison of neutron star cooling theories with observations will make it possible to distinguish among various competing theories. For instance, the latest theoretical and observational developments already exclude both nucleon and kaon direct URCA cooling. In this way we can now have realistic hope for determining various important properties, such as the composition, degree of superfluidity, the equation of state and steller radius. These developments should help us obtain better insight into the properties of dense matter.Comment: 11 pages, 1 figur

Structure and Stability of Si(114)-(2x1)

We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a complete model for the reconstructed surface based on scanning tunneling microscopy images and first-principles total-energy calculations. The structure and stability of Si(114)-(2x1) arises from a balance between surface dangling bond reduction and surface stress relief, and provides a key to understanding the morphology of a family of surfaces oriented between (001) and (114).Comment: REVTeX, 4 pages + 3 figures. A preprint with high-resolution figures is available at http://cst-www.nrl.navy.mil/papers/si114.ps . To be published in Phys. Rev. Let

Separable Dual Space Gaussian Pseudo-potentials

We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical calculations using plane waves as basis set. At most 7 coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property, the application of the nonlocal part of the pseudo-potential to a wave-function can be done in an efficient way on a grid in real space. Real space integration is much faster for large systems than ordinary multiplication in Fourier space since it shows only quadratic scaling with respect to the size of the system. We systematically verify the high accuracy of these pseudo-potentials by extensive atomic and molecular test calculations.Comment: 16 pages, 4 postscript figure

Transportation Module of Global Change Assessment Model (GCAM): Model Documentation- Version 1.0

This publication provides methodological detail on the new GCAM Transportation Module and contains the following: (1) Descriptions of the new transportation module in GCAM (2) Details about the data sources and methodology adopted to estimate the exogeneous input parameters (3) A summary of the region-specific transportation data for base year (2005) (4) Comparisons of these estimates across regions and modes. (5) Highlights of the uncertainty and shortcomings in our estimates The project broadly encompasses the following four refinements to the transportation sector of GCAM: 1) Increased resolution to include the full spectrum of sub-modes and technologies available in passenger and frieght transport; 2) Refined estimates of input parameters so as to better represent real-world heterogeneity in a way consistent with the latest literature on transportation; 3) Refined estimates of base year (2005) estimates of transportation demand, and disaggregation of IEA energy estimates between modes and size classes; 4) Included the non-motorized modes of walking and biking. The above refinements will not only allow us to develop better estimates of transportation energy demand and emissions, but will also enable modeling of the impact of policies that induce behavioral change and switching to different size classes within a single fuel type. Existing literature on long-term forecasts of transportation energy demand and emissions have focused on the role of advanced low-emission vehicle technologies and low-carbon energy carriers in achieving climate change goals. In GCAM, modeling the impact of policies in the form of varying levels of carbon prices has, to date, been restricted to consumer choices for different modes (e.g. rail versus personal car) and different vehicle technologies (e.g. internal combustion engine vehicles versus electric vehicle). A more detailed representation of the transportation sector – including various size classes of vehicles -- will allow us to estimate the potential for downsizing in the case of private modes (large LDV to midsize or compact LDVs), transfer to public modes (rail and bus) or to non-motorized transport (walking and biking), and adoption of energy efficient “new” modes like the electric-bikes, which have seen rapid adoption in China and other developing countries. This project aims to better represent the heterogeneity and flexibility in the transport system to allow the modeling of a broader range of transport policy intruments including subsidies to public transit, government incentives for alternative technology, transportation fuel taxes, and public investments to increase the speed, service frequency/availability, and comfort of public and nonmotorized modes

A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation

We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient of this functional under the constraint that the orbitals be orthogonal and show that previously given expressions do not correctly incorporate this constraint. In our atomic calculations the SIC-LDA yields total energies, ionization energies and charge densities that are superior to results obtained with the Local Density Approximation (LDA). However, for molecules SIC-LDA gives bond lengths and reaction energies that are inferior to those obtained from LDA. The nonlocal BLYP functional, which we include as a representative GGA functional, outperforms both LDA and SIC-LDA for all ground state properties we considered.Comment: 14 pages, 5 figure

Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon

Motivated by the negative thermal expansion observed for silicon between 20 K and 120 K, we present first an ab initio study of the volume dependence of interatomic force constants, phonon frequencies of TA(X) and TA(L) modes, and of the associated mode Gruneisen parameters. The influence of successive nearest neighbors shells is analysed. Analytical formulas, taking into account interactions up to second nearest neighbors, are developped for phonon frequencies of TA(X) and TA(L) modes and the corresponding mode Gruneisen parameters. We also analyze the volume and pressure dependence of various thermodynamic properties (specific heat, bulk modulus, thermal expansion), and point out the effect of the negative mode Gruneisen parameters of the acoustic branches on these properties. Finally, we present the evolution of the mean square atomic displacement and of the atomic temperature factor with the temperature for different volumes, for which the anomalous effects are even greater.Comment: 24 pages, Revtex 3.0, 11 figures, accepted for publication in Phys. Rev.

The Flight Spectral Response of the ACIS Instrument

We discuss the flight calibration of the spectral response of the Advanced CCD Imaging Spectrometer (ACIS) on-board the Chandra X-ray Observatory (CXO). The spectral resolution and sensitivity of the ACIS instrument have both been evolving over the course of the mission. The spectral resolution of the frontside-illuminated (FI) CCDs changed dramatically in the first month of the mission due to radiation damage. Since that time, the spectral resolution of the FI CCDs and the backside-illuminated (BI) CCDs have evolved gradually with time. We demonstrate the efficacy of charge-transfer inefficiency (CTI) correction algorithms which recover some of the lost performance. The detection efficiency of the ACIS instrument has been declining throughout the mission, presumably due to a layer of contamination building up on the filter and/or CCDs. We present a characterization of the energy dependence of the excess absorption and demonstrate software which models the time dependence of the absorption from energies of 0.4 keV and up. The spectral redistribution function and the detection efficiency are well-characterized at energies from 1.5 to 8.0 keV. The calibration at energies below 1.5 keV is challenging because of the lack of strong lines in the calibration source and also because of the inherent non-linear dependence with energy of the CTI and the absorption by the contamination layer. We have been using data from celestial sources with relatively simple spectra to determine the quality of the calibration below 1.5 keV. The analysis of these observations demonstrate that the CTI correction recovers a significant fraction of the spectral resolution of the FI CCDs and the models of the time-dependent absorption result in consistent measurements of the flux at low energies for data from a BI (S3) CCD.Comment: 12 pages, 15 figures, SPIE style file, To appear in "Astronomical Telescopes and Instrumentation 2002" (SPIE Conference Proceedings), eds. J.E. Truemper and H.D. Tananbau

Thermodynamic aspects of materials' hardness: prediction of novel superhard high-pressure phases

In the present work we have proposed the method that allows one to easily estimate hardness and bulk modulus of known or hypothetical solid phases from the data on Gibbs energy of atomization of the elements and corresponding covalent radii. It has been shown that hardness and bulk moduli of compounds strongly correlate with their thermodynamic and structural properties. The proposed method may be used for a large number of compounds with various types of chemical bonding and structures; moreover, the temperature dependence of hardness may be calculated, that has been performed for diamond and cubic boron nitride. The correctness of this approach has been shown for the recently synthesized superhard diamond-like BC5. It has been predicted that the hypothetical forms of B2O3, diamond-like boron, BCx and COx, which could be synthesized at high pressures and temperatures, should have extreme hardness

Electron localization : band-by-band decomposition, and application to oxides

Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more complex than the decomposition of the spontaneous polarization (a related concept), because of the interband coupling. We show its interpretation in terms of Wannier functions and clarify the effect of the pseudopotential approximation. We treat the case of different oxides: BaO, $\alpha$-PbO, BaTiO$_3$ and PbTiO$_3$. We also investigate the variation of the localization tensor during the ferroelectric phase transitions of BaTiO$_3$ as well as its relationship with the Born effective charges

New Superhard Phases for 3D C60-based Fullerites

We have explored new possible phases of 3D C60-based fullerites using semiempirical potentials and ab-initio density functional methods. We have found three closely related structures - two body centered orthorhombic and one body centered cubic - having 52, 56 and 60 tetracoordinated atoms per molecule. These 3D polymers result in semiconductors with bulk moduli near 300 GPa, and shear moduli around 240 GPa, which make them good candidates for new low density superhard materials.Comment: To be published in Physical Review Letter