Sample records for calculate electron temperature

  1. Calculating the electron temperature in the lightning channel by continuous spectrum

    NASA Astrophysics Data System (ADS)

    Xiangcheng, DONG; Jianhong, CHEN; Xiufang, WEI; Ping, YUAN

    2017-12-01

    Based on the theory of plasma continuous radiation, the relationship between the emission intensity of bremsstrahlung and recombination radiation and the plasma electron temperature is obtained. During the development process of a return stroke of ground flash, the intensity of continuous radiation spectrum is separated on the basis of the spectrums with obviously different luminous intensity at two moments. The electron temperature of the lightning discharge channel is obtained through the curve fitting of the continuous spectrum intensity. It is found that electron temperature increases with the increase of wavelength and begins to reduce after the peak. The peak temperature of the two spectra is close to 25 000 K. To be compared with the result of discrete spectrum, the electron temperature is fitted by the O I line and N II line of the spectrum respectively. The comparison shows that the high temperature value is in good agreement with the temperature of the lightning core current channel obtained from the ion line information, and the low temperature at the high band closes to the calculation result of the atomic line, at a low band is lower than the calculation of the atomic line, which reflects the temperature of the luminous channel of the outer corona.

  2. Examinations of electron temperature calculation methods in Thomson scattering diagnostics.

    PubMed

    Oh, Seungtae; Lee, Jong Ha; Wi, Hanmin

    2012-10-01

    Electron temperature from Thomson scattering diagnostic is derived through indirect calculation based on theoretical model. χ-square test is commonly used in the calculation, and the reliability of the calculation method highly depends on the noise level of input signals. In the simulations, noise effects of the χ-square test are examined and scale factor test is proposed as an alternative method.

  3. Determination of equilibrium electron temperature and times using an electron swarm model with BOLSIG+ calculated collision frequencies and rate coefficients

    DOE PAGES

    Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric M.; ...

    2015-08-04

    Electromagnetic pulse (EMP) events produce low-energy conduction electrons from Compton electron or photoelectron ionizations with air. It is important to understand how conduction electrons interact with air in order to accurately predict EMP evolution and propagation. An electron swarm model can be used to monitor the time evolution of conduction electrons in an environment characterized by electric field and pressure. Here a swarm model is developed that is based on the coupled ordinary differential equations (ODEs) described by Higgins et al. (1973), hereinafter HLO. The ODEs characterize the swarm electric field, electron temperature, electron number density, and drift velocity. Importantmore » swarm parameters, the momentum transfer collision frequency, energy transfer collision frequency, and ionization rate, are calculated and compared to the previously reported fitted functions given in HLO. These swarm parameters are found using BOLSIG+, a two term Boltzmann solver developed by Hagelaar and Pitchford (2005), which utilizes updated cross sections from the LXcat website created by Pancheshnyi et al. (2012). We validate the swarm model by comparing to experimental effective ionization coefficient data in Dutton (1975) and drift velocity data in Ruiz-Vargas et al. (2010). In addition, we report on electron equilibrium temperatures and times for a uniform electric field of 1 StatV/cm for atmospheric heights from 0 to 40 km. We show that the equilibrium temperature and time are sensitive to the modifications in the collision frequencies and ionization rate based on the updated electron interaction cross sections.« less

  4. Generalized Lenard-Balescu calculations of electron-ion temperature relaxation in beryllium plasma.

    PubMed

    Fu, Zhen-Guo; Wang, Zhigang; Li, Da-Fang; Kang, Wei; Zhang, Ping

    2015-09-01

    The problem of electron-ion temperature relaxation in beryllium plasma at various densities (0.185-18.5g/cm^{3}) and temperatures [(1.0-8)×10^{3} eV] is investigated by using the generalized Lenard-Balescu theory. We consider the correlation effects between electrons and ions via classical and quantum static local field corrections. The numerical results show that the electron-ion pair distribution function at the origin approaches the maximum when the electron-electron coupling parameter equals unity. The classical result of the Coulomb logarithm is in agreement with the quantum result in both the weak (Γ_{ee}<10^{-2}) and strong (Γ_{ee}>1) electron-electron coupling ranges, whereas it deviates from the quantum result at intermediate values of the coupling parameter (10^{-2}<Γ_{ee}<1). We find that with increasing density of Be, the Coulomb logarithm will decrease and the corresponding relaxation rate ν_{ie} will increase. In addition, a simple fitting law ν_{ie}/ν_{ie}^{(0)}=a(ρ_{Be}/ρ_{0})^{b} is determined, where ν_{ie}^{(0)} is the relaxation rate corresponding to the normal metal density of Be and ρ_{0}, a, and b are the fitting parameters related to the temperature and the degree of ionization 〈Z〉 of the system. Our results are expected to be useful for future inertial confinement fusion experiments involving Be plasma.

  5. Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

    NASA Astrophysics Data System (ADS)

    Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.

    2017-03-01

    The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.

  6. Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

    NASA Astrophysics Data System (ADS)

    Doi, Shotaro; Akai, Hisazumi

    2014-03-01

    Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

  7. Implementation of a method for calculating temperature-dependent resistivities in the KKR formalism

    NASA Astrophysics Data System (ADS)

    Mahr, Carsten E.; Czerner, Michael; Heiliger, Christian

    2017-10-01

    We present a method to calculate the electron-phonon induced resistivity of metals in scattering-time approximation based on the nonequilibrium Green's function formalism. The general theory as well as its implementation in a density-functional theory based Korringa-Kohn-Rostoker code are described and subsequently verified by studying copper as a test system. We model the thermal expansion by fitting a Debye-Grüneisen curve to experimental data. Both the electronic and vibrational structures are discussed for different temperatures, and employing a Wannier interpolation of these quantities we evaluate the scattering time by integrating the electron linewidth on a triangulation of the Fermi surface. Based thereupon, the temperature-dependent resistivity is calculated and found to be in good agreement with experiment. We show that the effect of thermal expansion has to be considered in the whole calculation regime. Further, for low temperatures, an accurate sampling of the Fermi surface becomes important.

  8. Non-equilibrium thermionic electron emission for metals at high temperatures

    NASA Astrophysics Data System (ADS)

    Domenech-Garret, J. L.; Tierno, S. P.; Conde, L.

    2015-08-01

    Stationary thermionic electron emission currents from heated metals are compared against an analytical expression derived using a non-equilibrium quantum kappa energy distribution for the electrons. The latter depends on the temperature decreasing parameter κ ( T ) , which decreases with increasing temperature and can be estimated from raw experimental data and characterizes the departure of the electron energy spectrum from equilibrium Fermi-Dirac statistics. The calculations accurately predict the measured thermionic emission currents for both high and moderate temperature ranges. The Richardson-Dushman law governs electron emission for large values of kappa or equivalently, moderate metal temperatures. The high energy tail in the electron energy distribution function that develops at higher temperatures or lower kappa values increases the emission currents well over the predictions of the classical expression. This also permits the quantitative estimation of the departure of the metal electrons from the equilibrium Fermi-Dirac statistics.

  9. Mechanical, electronic, and thermodynamic properties of zirconium carbide from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Yang, Xiao-Yong; Lu, Yong; Zheng, Fa-Wei; Zhang, Ping

    2015-11-01

    Mechanical, electronic, and thermodynamic properties of zirconium carbide have been systematically studied using the ab initio calculations. The calculated equilibrium lattice parameter, bulk modulus, and elastic constants are all well consistent with the experimental data. The electronic band structure indicates that the mixture of C 2p and Zr 4d and 4p orbitals around the Fermi level makes a large covalent contribution to the chemical bonds between the C and Zr atoms. The Bader charge analysis suggests that there are about 1.71 electrons transferred from each Zr atom to its nearest C atom. Therefore, the Zr-C bond displays a mixed ionic/covalent character. The calculated phonon dispersions of ZrC are stable, coinciding with the experimental measurement. A drastic expansion in the volume of ZrC is seen with increasing temperature, while the bulk modulus decreases linearly. Based on the calculated phonon dispersion curves and within the quasi-harmonic approximation, the temperature dependence of the heat capacities is obtained, which gives a good description compared with the available experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 51071032).

  10. Stopping power of an electron gas with anisotropic temperature

    NASA Astrophysics Data System (ADS)

    Khelemelia, O. V.; Kholodov, R. I.

    2016-04-01

    A general theory of motion of a heavy charged particle in the electron gas with an anisotropic velocity distribution is developed within the quantum-field method. The analytical expressions for the dielectric susceptibility and the stopping power of the electron gas differs in no way from well-known classic formulas in the approximation of large and small velocities. Stopping power of the electron gas with anisotropic temperature in the framework of the quantum-field method is numerically calculated for an arbitrary angle between directions of the motion of the projectile particle and the electron beam. The results of the numerical calculations are compared with the dielectric model approach.

  11. Effect of electron temperature on small-amplitude electron acoustic solitary waves in non-planar geometry

    NASA Astrophysics Data System (ADS)

    Bansal, Sona; Aggarwal, Munish; Gill, Tarsem Singh

    2018-04-01

    Effects of electron temperature on the propagation of electron acoustic solitary waves in plasma with stationary ions, cold and superthermal hot electrons is investigated in non-planar geometry employing reductive perturbation method. Modified Korteweg-de Vries equation is derived in the small amplitude approximation limit. The analytical and numerical calculations of the KdV equation reveal that the phase velocity of the electron acoustic waves increases as one goes from planar to non planar geometry. It is shown that the electron temperature ratio changes the width and amplitude of the solitary waves and when electron temperature is not taken into account,our results completely agree with the results of Javidan & Pakzad (2012). It is found that at small values of τ , solitary wave structures behave differently in cylindrical ( {m} = 1), spherical ( {m} = 2) and planar geometry ( {m} = 0) but looks similar at large values of τ . These results may be useful to understand the solitary wave characteristics in laboratory and space environments where the plasma have multiple temperature electrons.

  12. Relativistic atomic structure calculations and electron impact excitations of Fe23+

    NASA Astrophysics Data System (ADS)

    El-Maaref, A. A.

    2016-02-01

    Relativistic calculations using the multiconfiguration Dirac-Fock method for energy levels, oscillator strengths, and electronic dipole transition probabilities of Li-like iron (Fe23+) are presented. A configuration state list with the quantum numbers nl, where n = 2 - 7 and l = s , p , d , f , g , h , i has been considered. Excitations up to three electrons and correlation contributions from higher orbitals up to 7 l have been included. Contributions from core levels have been taken into account, EOL (extended optimal level) type calculations have been applied, and doubly excited levels are considered. The calculations have been executed by using the fully relativistic atomic structure package GRASP2K. The present calculations have been compared with the available experimental and theoretical sources, the comparisons show a good agreement between the present results of energy levels and oscillator strengths with the literature. In the second part of the present study, the atomic data (energy levels, and radiative parameters) have been used to calculate the excitation and deexcitation rates of allowed transitions by electron impact, as well as the population densities of some excited levels at different electron temperatures.

  13. Efficient evaluation of atom tunneling combined with electronic structure calculations.

    PubMed

    Ásgeirsson, Vilhjálmur; Arnaldsson, Andri; Jónsson, Hannes

    2018-03-14

    Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H 3 BNH 3 molecule dissociates to form H 2 . Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature.

  14. Calculation of gyrosynchrotron radiation brightness temperature for outer bright loop of ICME

    NASA Astrophysics Data System (ADS)

    Sun, Weiying; Wu, Ji; Wang, C. B.; Wang, S.

    :Solar polar orbit radio telescope (SPORT) is proposed to detect the high density plasma clouds of outer bright loop of ICMEs from solar orbit with large inclination. Of particular interest is following the propagation of the plasma clouds with remote sensor in radio wavelength band. Gyrosynchrotron emission is a main radio radiation mechanism of the plasma clouds and can provide information of interplanetary magnetic field. In this paper, we statistically analyze the electron density, electron temperature and magnetic field of background solar wind in time of quiet sun and ICMEs propagation. We also estimate the fluctuation range of the electron density, electron temperature and magnetic field of outer bright loop of ICMEs. Moreover, we calculate and analyze the emission brightness temperature and degree of polarization on the basis of the study of gyrosynchrotron emission, absorption and polarization characteristics as the optical depth is less than or equal to 1.

  15. Electronic structure of the high-temperature oxide superconductors

    NASA Astrophysics Data System (ADS)

    Pickett, Warren E.

    1989-04-01

    Since the discovery of superconductivity above 30 K by Bednorz and Müller in the La copper oxide system, the critical temperature has been raised to 90 K in YBa2Cu3O7 and to 110 and 125 K in Bi-based and Tl-based copper oxides, respectively. In the two years since this Nobel-prize-winning discovery, a large number of electronic structure calculations have been carried out as a first step in understanding the electronic properties of these materials. In this paper these calculations (mostly of the density-functional type) are gathered and reviewed, and their results are compared with the relevant experimental data. The picture that emerges is one in which the important electronic states are dominated by the copper d and oxygen p orbitals, with strong hybridization between them. Photon, electron, and positron spectroscopies provide important information about the electronic states, and comparison with electronic structure calculations indicates that, while many features can be interpreted in terms of existing calculations, self-energy corrections ("correlations") are important for a more detailed understanding. The antiferromagnetism that occurs in some regions of the phase diagram poses a particularly challenging problem for any detailed theory. The study of structural stability, lattice dynamics, and electron-phonon coupling in the copper oxides is also discussed. Finally, a brief review is given of the attempts so far to identify interaction constants appropriate for a model Hamiltonian treatment of many-body interactions in these materials.

  16. Wavelets in electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Modisette, Jason Perry

    1997-09-01

    Ab initio calculations of the electronic structure of bulk materials and large clusters are not possible on today's computers using current techniques. The storage and diagonalization of the Hamiltonian matrix are the limiting factors in both memory and execution time. The scaling of both quantities with problem size can be reduced by using approximate diagonalization or direct minimization of the total energy with respect to the density matrix in conjunction with a localized basis. Wavelet basis members are much more localized than conventional bases such as Gaussians or numerical atomic orbitals. This localization leads to sparse matrices of the operators that arise in SCF multi-electron calculations. We have investigated the construction of the one-electron Hamiltonian, and also the effective one- electron Hamiltonians that appear in density-functional and Hartree-Fock theories. We develop efficient methods for the generation of the kinetic energy and potential matrices, the Hartree and exchange potentials, and the local exchange-correlation potential of the LDA. Test calculations are performed on one-electron problems with a variety of potentials in one and three dimensions.

  17. Calculation of electronic transport coefficients of Ag and Au plasma.

    PubMed

    Apfelbaum, E M

    2011-12-01

    The thermoelectric transport coefficients of silver and gold plasma have been calculated within the relaxation-time approximation. We considered temperatures of 10-100 kK and densities of ρ calculated using a corresponding system of coupled mass action laws, including the atom ionization up to +4. For momentum cross sections of electron-atom scattering we used the most accurate expressions available. The results of our modeling have been compared with other researchers' data whenever possible.

  18. Role of electron temperature on charging of dust grains

    NASA Astrophysics Data System (ADS)

    Kausik, S. S.; Chakraborty, M.; Saikia, B. K.

    2007-02-01

    Dust grains are produced by evaporation of silver in an experimental setup consisting of a dust chamber, a plasma chamber, and a deflection chamber. Due to differential pressure between the dust and plasma chambers, the dust grains move upward and after passing through plasma they become negatively charged. These charged dust grains are then deflected by a dc field applied across a pair of deflector plates in the deflection chamber. Both from the amount of deflection and also from the floating potential, the number of charges collected on the dust grains is calculated. As the gas pressure is changed, the plasma density and the electron temperature changes. Dust charge is then calculated at each value of pressure from the deflection and floating potential. It is found that the electron temperature has a profound effect in the accumulation of charge on dust grains.

  19. Validity of Eucken formula and Stokes’ viscosity relation in high-temperature electronically excited gases

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Istomin, V. A.; Kustova, E. V.; Mekhonoshina, M. A.

    2014-12-09

    In the present work we evaluate the accuracy of the Eucken formula and Stokes’ viscosity relation in high temperature non-equilibrium air species with electronic excitation. The thermal conductivity coefficient calculated using the exact kinetic theory methods is compared with that obtained applying approximate formulas in the temperature range 200–20000 K. A modification of the Eucken formula providing a good agreement with exact calculations is proposed. It is shown that the Stokes viscosity relation is not valid in electronically excited monoatomic gases at temperatures higher than 2000 K.

  20. Electronics Environmental Benefits Calculator

    EPA Pesticide Factsheets

    The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase, use and disposal of electronics.The EEBC estimates the environmental and economic benefits of: Purchasing Electronic Product Environmental Assessment Tool (EPEAT)-registered products; Enabling power management features on computers and monitors above default percentages; Extending the life of equipment beyond baseline values; Reusing computers, monitors and cell phones; and Recycling computers, monitors, cell phones and loads of mixed electronic products.The EEBC may be downloaded as a Microsoft Excel spreadsheet.See https://www.federalelectronicschallenge.net/resources/bencalc.htm for more details.

  1. Nonempirical Calculation of Superconducting Transition Temperatures in Light-Element Superconductors.

    PubMed

    Arita, Ryotaro; Koretsune, Takashi; Sakai, Shiro; Akashi, Ryosuke; Nomura, Yusuke; Sano, Wataru

    2017-07-01

    Recent progress in the fully nonempirical calculation of the superconducting transition temperature (T c ) is reviewed. Especially, this study focuses on three representative light-element high-T c superconductors, i.e., elemental Li, sulfur hydrides, and alkali-doped fullerides. Here, it is discussed how crucial it is to develop the beyond Migdal-Eliashberg (ME) methods. For Li, a scheme of superconducting density functional theory for the plasmon mechanism is formulated and it is found that T c is dramatically enhanced by considering the frequency dependence of the screened Coulomb interaction. For sulfur hydrides, it is essential to go beyond not only the static approximation for the screened Coulomb interaction, but also the constant density-of-states approximation for electrons, the harmonic approximation for phonons, and the Migdal approximation for the electron-phonon vertex, all of which have been employed in the standard ME calculation. It is also shown that the feedback effect in the self-consistent calculation of the self-energy and the zero point motion considerably affect the calculation of T c . For alkali-doped fullerides, the interplay between electron-phonon coupling and electron correlations becomes more nontrivial. It has been demonstrated that the combination of density functional theory and dynamical mean field theory with the ab initio downfolding scheme for electron-phonon coupled systems works successfully. This study not only reproduces the experimental phase diagram but also obtains a unified view of the high-T c superconductivity and the Mott-Hubbard transition in the fullerides. The results for these high-T c superconductors will provide a firm ground for future materials design of new superconductors. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Methods for Melting Temperature Calculation

    NASA Astrophysics Data System (ADS)

    Hong, Qi-Jun

    Melting temperature calculation has important applications in the theoretical study of phase diagrams and computational materials screenings. In this thesis, we present two new methods, i.e., the improved Widom's particle insertion method and the small-cell coexistence method, which we developed in order to capture melting temperatures both accurately and quickly. We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments. We propose the small-cell coexistence method based on the statistical analysis of small-size coexistence MD simulations. It eliminates the risk of a metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated melting points. The method converges to the exact result in the limit of a large system size. An accuracy within 100 K in melting temperature is usually achieved when the simulation contains more than 100 atoms. DFT examples of Tantalum, high-pressure Sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which

  3. Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.

    2014-09-14

    We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus,more » 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.« less

  4. Suppression of electron temperature gradient turbulence via negative magnetic shear in NSTX.

    PubMed

    Yuh, H Y; Kaye, S M; Levinton, F M; Mazzucato, E; Mikkelsen, D R; Smith, D R; Bell, R E; Hosea, J C; LeBlanc, B P; Peterson, J L; Park, H K; Lee, W

    2011-02-04

    Negative magnetic shear is found to suppress electron turbulence and improve electron thermal transport for plasmas in the National Spherical Torus Experiment (NSTX). Sufficiently negative magnetic shear results in a transition out of a stiff profile regime. Density fluctuation measurements from high-k microwave scattering are verified to be the electron temperature gradient (ETG) mode by matching measured rest frequency and linear growth rate to gyrokinetic calculations. Fluctuation suppression under negligible E×B shear conditions confirm that negative magnetic shear alone is sufficient for ETG suppression. Measured electron temperature gradients can significantly exceed ETG critical gradients with ETG mode activity reduced to intermittent bursts, while electron thermal diffusivity improves to below 0.1 electron gyro-Bohms.

  5. Achieving accuracy in first-principles calculations for EOS: basis completeness at high temperatures

    NASA Astrophysics Data System (ADS)

    Wills, John; Mattsson, Ann

    2013-06-01

    First-principles electronic structure calculations can provide EOS data in regimes of pressure and temperature where accurate experimental data is difficult or impossible to obtain. This lack, however, also precludes validation of calculations in those regimes. Factors that influence the accuracy of first-principles data include (1) theoretical approximations and (2) computational approximations used in implementing and solving the underlying equations. In the first category are the approximate exchange/correlation functionals and approximate wave equations approximating the Dirac equation; in the second are basis completeness, series convergence, and truncation errors. We are using two rather different electronic structure methods (VASP and RSPt) to make definitive the requirements for accuracy of the second type, common to both. In this talk, we discuss requirements for converged calculation at high temperature and moderated pressure. At convergence we show that both methods give identical results. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  6. Correlation electron cyclotron emission diagnostic and improved calculation of turbulent temperature fluctuation levels on ASDEX Upgrade

    NASA Astrophysics Data System (ADS)

    Creely, A. J.; Freethy, S. J.; Burke, W. M.; Conway, G. D.; Leccacorvi, R.; Parkin, W. C.; Terry, D. R.; White, A. E.

    2018-05-01

    A newly upgraded correlation electron cyclotron emission (CECE) diagnostic has been installed on the ASDEX Upgrade tokamak and has begun to perform experimental measurements of electron temperature fluctuations. CECE diagnostics measure small amplitude electron temperature fluctuations by correlating closely spaced heterodyne radiometer channels. This upgrade expanded the system from six channels to thirty, allowing simultaneous measurement of fluctuation level radial profiles without repeat discharges, as well as opening up the possibility of measuring radial turbulent correlation lengths. Newly refined statistical techniques have been developed in order to accurately analyze the fluctuation data collected from the CECE system. This paper presents the hardware upgrades for this system and the analysis techniques used to interpret the raw data, as well as measurements of fluctuation spectra and fluctuation level radial profiles.

  7. Correlation of electronic structure and magnetic moment in Ga1-xMnxN : First-principles, mean field and high temperature series expansions calculations

    NASA Astrophysics Data System (ADS)

    Masrour, R.; Hlil, E. K.

    2016-08-01

    Self-consistent ab initio calculations based on density-functional theory and using both full potential linearized augmented plane wave and Korring-Kohn-Rostoker-coherent potential approximation methods, are performed to investigate both electronic and magnetic properties of the Ga1-xMnxN system. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters such as the magnetic phase diagram and the critical exponent. The increasing of the dilution x in this system has allowed to verify a series of HTSEs predictions on the possibility of ferromagnetism in dilute magnetic insulators and to demonstrate that the interaction changes from antiferromagnetic to ferromagnetic passing through the spins glace phase.

  8. High-temperature electronics

    NASA Technical Reports Server (NTRS)

    Seng, Gary T.

    1987-01-01

    In recent years, there was a growing need for electronics capable of sustained high-temperature operation for aerospace propulsion system instrumentation, control and condition monitoring, and integrated sensors. The desired operating temperature in some applications exceeds 600 C, which is well beyond the capability of currently available semiconductor devices. Silicon carbide displays a number of properties which make it very attractive as a semiconductor material, one of which is the ability to retain its electronic integrity at temperatures well above 600 C. An IR-100 award was presented to NASA Lewis in 1983 for developing a chemical vapor deposition process to grow single crystals of this material on standard silicon wafers. Silicon carbide devices were demonstrated above 400 C, but much work remains in the areas of crystal growth, characterization, and device fabrication before the full potential of silicon carbide can be realized. The presentation will conclude with current and future high-temperature electronics program plans. Although the development of silicon carbide falls into the category of high-risk research, the future looks promising, and the potential payoffs are tremendous.

  9. Crystal growth and electronic structure of low-temperature phase SrMgF{sub 4}

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Atuchin, Victor V.; Functional Electronics Laboratory, Tomsk State University, Tomsk 634050; Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk 630090

    2016-04-15

    Using the vertical Bridgman method, the single crystal of low temperature phase SrMgF{sub 4} is obtained. The crystal is in a very good optical quality with the size of 10×7×5 mm{sup 3}. Detailed photoemission spectra of the element core levels are determined by a monochromatic AlKa (1486.6 eV) X-ray source. Moreover, the first-principles calculations are performed to investigate the electronic structure of SrMgF{sub 4}. A good agreement between experimental and calculated results is achieved. It is demonstrated that almost all the electronic orbitals are strongly localized and the hybridization with the others is very small, but the Mg–F bonds covalencymore » is relatively stronger than that of Sr–F bonds. - Graphical abstract: Large size of low-temperature phase SrMgF{sub 4} crystal was obtained (right) and its electronic structure was investigated by X-ray photoelectron spectroscopy and first-principles calculation (left). - Highlights: • Large size single crystal of low-temperature phase SrMgF{sub 4} is obtained. • Electronic structure of SrMgF{sub 4} is measured by X-ray photoelectron spectroscopy. • Partial densities of states are determined by first-principles calculation. • Good agreement between experimental and calculated results is achieved. • Strong ionic characteristics of chemical bonds are exhibited in SrMgF{sub 4}.« less

  10. First principles calculation of finite temperature magnetism in Fe and Fe3C

    NASA Astrophysics Data System (ADS)

    Eisenbach, M.; Nicholson, D. M.; Rusanu, A.; Brown, G.

    2011-04-01

    Density functional calculations have proven to be a useful tool in the study of ground state properties of many materials. The investigation of finite temperature magnetism, on the other hand, has to rely usually on the usage of empirical models that allow the large number of evaluations of the systems Hamiltonian that are required to obtain the phase space sampling needed to obtain the free energy, specific heat, magnetization, susceptibility, and other quantities as function of temperature. We have demonstrated a solution to this problem that harnesses the computational power of today's large massively parallel computers by combining a classical Wang-Landau Monte-Carlo calculation [F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001)] with our first principles multiple scattering electronic structure code [Y. Wang et al., Phys. Rev. Lett. 75, 2867 (1995)] that allows the energy calculation of constrained magnetic states [M. Eisenbach et al., Proceedings of the Conference on High Performance Computing, Networking, Storage and Analysis (ACM, New York, 2009)]. We present our calculations of finite temperature properties of Fe and Fe3C using this approach and we find the Curie temperatures to be 980 and 425K, respectively.

  11. Exploring unimolecular dissociation kinetics of ethyl dibromide through electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Gulvi, Nitin R.; Patel, Priyanka; Badani, Purav M.

    2018-04-01

    Pathway for dissociation of multihalogenated alkyls is observed to be competitive between molecular and atomic elimination products. Factors such as molecular structure, temperature and pressure are known to influence the same. Hence present work is focussed to explore mechanism and kinetics of atomic (Br) and molecular (HBr and Br2) elimination upon pyrolysis of 1,1- and 1,2-ethyl dibromide (EDB). For this purpose, electronic structure calculations were performed at DFT and CCSD(T) level of theory. In addition to concerted mechanism, an alternate energetically efficient isomerisation pathway has been exploited for molecular elimination. Energy calculations are further complimented by detailed kinetic investigation, over wide range of temperature and pressure, using suitable models like Canonical Transition State Theory, Statistical Adiabatic Channel Model and Troe's formalism. Our calculations suggest high branching ratio for dehydrohalogentation reaction, from both isomers of EDB. Fall off curve depicts good agreement between theoretically estimated and experimentally reported values.

  12. Electronic and thermodynamic properties of layered Hf2Sfrom first-principles calculations

    NASA Astrophysics Data System (ADS)

    Nandadasa, Chandani; Yoon, Mina; Kim, Seong-Gon; Erwin, Steve; Kim, Sungho; Kim, Sung Wng; Lee, Kimoon

    Theoretically we explored two stable phases of inorganic fullerene-like structure of the layered dihafnium sulfide (Hf2 S) . We investigated structural and electronic properties of the two phases of Hf2 S by using first-principles calculations. Our calculation identifies experimentally observed anti-NbS2 structure of Hf2 S . Our electronic calculation results indicate that the density of states of anti- NbS2 structure of Hf2 S at fermi level is less than that of the other phase of Hf2 S . To study the relative stability of different phases at finite temperature Helmholtz free energies of two phases are obtained using density functional theory and density functional perturbation theory. The free energy of the anti-NbS2 structure of Hf2 S always lies below the free energy of the other phase by confirming the most stable structure of Hf2 S . The phonon dispersion, phonon density of states including partial density of states and total density of states are obtained within density functional perturbation theory. Our calculated zero-pressure phonon dispersion curves confirm that the thermodynamic stability of Hf2 S structures. For further investigation of thermodynamic properties, the temperature dependency of thermal expansion, heat capacities at constant pressure and volume are evaluated within the quasiharmonic approximations (QHA).

  13. Phonon Spectrum in Hydroxyapatite: Calculations and EPR Study at Low Temperatures

    NASA Astrophysics Data System (ADS)

    Biktagirov, Timur; Gafurov, Marat; Iskhakova, Kamila; Mamin, Georgy; Orlinskii, Sergei

    2016-12-01

    Density functional theory-based calculations within the framework of the plane-wave pseudopotential approach are carried out to define the phonon spectrum of hydroxyapatite Ca_{10}(PO4)6(OH)2 (HAp). It allows to describe the temperature dependence of the electronic spin-lattice relaxation time T_{1e} of the radiation-induced stable radical NO3^{2-} in HAp, which was measured in X-band (9 GHz, magnetic field strength of 0.34 T) in the temperature range T = (10-300) K. It is shown that the temperature behavior of T_{1e} at T> 20 K can be fitted via two-phonon Raman type processes with the Debye temperature Θ D ≈ 280 {K} evaluated from the phonon spectrum.

  14. One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

    NASA Astrophysics Data System (ADS)

    Zacharias, Marios; Giustino, Feliciano

    Electron-phonon interactions are of fundamental importance in the study of the optical properties of solids at finite temperatures. Here we present a new first-principles computational technique based on the Williams-Lax theory for performing predictive calculations of the optical spectra, including quantum zero-point renormalization and indirect absorption. The calculation of the Williams-Lax optical spectra is computationally challenging, as it involves the sampling over all possible nuclear quantum states. We develop an efficient computational strategy for performing ''one-shot'' finite-temperature calculations. These require only a single optimal configuration of the atomic positions. We demonstrate our methodology for the case of Si, C, and GaAs, yielding absorption coefficients in good agreement with experiment. This work opens the way for systematic calculations of optical spectra at finite temperature. This work was supported by the UK EPSRC (EP/J009857/1 and EP/M020517/) and the Leverhulme Trust (RL-2012-001), and the Graphene Flagship (EU-FP7-604391).

  15. Electron-ion temperature equilibration in warm dense tantalum

    DOE PAGES

    Doppner, T; LePape, S.; Ma, T.; ...

    2014-11-05

    We present measurements of electron-ion temperature equilibration in proton-heated tantalum, under warm dense matter conditions. Our results agree with theoretical predictions for metals calculated using input data from ab initio simulations. Furthermore, the fast relaxation observed in the experiment contrasts with much longer equilibration times found in proton heated carbon, indicating that the energy flow pathways in warm dense matter are far from being fully understood.

  16. Role of electron-phonon coupling in finite-temperature dielectric functions of Au, Ag, and Cu

    NASA Astrophysics Data System (ADS)

    Xu, Meng; Yang, Jia-Yue; Zhang, Shangyu; Liu, Linhua

    2017-09-01

    Realistic representation of finite temperature dielectric functions of noble metals is crucial in describing the optical properties of advancing applications in plasmonics and optical metamaterials. However, the atomistic origins of the temperature dependence of noble metals' dielectric functions still lack full explanation. In this paper, we implement electronic structure calculations as well as ellipsometry experiments to study the finite temperature dielectric functions of noble metals Au, Ag, and Cu. Theoretically, the intraband dielectric function is described by the Drude model, of which the important quantity electron lifetime is obtained by considering the electron-phonon, electron-electron, and electron-surface scattering mechanism. The electron-phonon coupling is key to determining the temperature dependence of electron lifetime and intraband dielectric function. For the interband dielectric function, it arises from the electronic interband transition. Due to the limitation of incorporating electron-phonon coupling into the interband transition scheme, the temperature dependence of the interband dielectric function is mainly determined by the thermal expansion effect. Experimentally, variable angle spectroscopic ellipsometry measures the dielectric functions of Au and Ag over the temperature range of 300-700 K and spectral range of 2-20 µm. Those experimental measurements are consistent with theoretical results and thus verify the theoretical models for the finite temperature dielectric function.

  17. Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

    NASA Astrophysics Data System (ADS)

    Ji, Pengfei; Zhang, Yuwen

    2016-03-01

    On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. The successful construction of the QM-MD-TTM integrated simulation provides a general way that is accessible to other metals in laser heating.

  18. Statistical Physics of Electron Temperature of Low-Pressure Discharge Nitrogen Plasma with Non-Maxwellian EEDF

    NASA Astrophysics Data System (ADS)

    Akatsuka, Hiroshi; Tanaka, Yoshinori

    2016-09-01

    We reconsider electron temperature of non-equilibrium plasmas on the basis of thermodynamics and statistical physics. Following our previous study on the oxygen plasma in GEC 2015, we discuss the common issue for the nitrogen plasma. First, we solve the Boltzmann equation to obtain the electron energy distribution function (EEDF) F(ɛ) of the nitrogen plasma as a function of the reduced electric field E / N . We also simultaneously solve the chemical kinetic equations of some essential excite species of nitrogen molecules and atoms, including vibrational distribution function (VDF). Next, we calculate the electron mean energy as U = < ɛ > =∫0∞ɛF(ɛ) dɛ and entropy S = - k∫0∞F(ɛ) ln [ F(ɛ) ] dɛ for each value of E / N . Then, we can obtain the electron temperature as Testat =[ ∂S / ∂U ] - 1 . After that, we discuss the difference between Testat and the kinetic temperature Tekin ≡(2 / 3) < ɛ > , as well as the temperature given as a slope of the calculated EEDF for each value of E / N . We found Testat is close to the slope at ɛ 4 eV in the EEPF.

  19. Ab initio calculation of finite-temperature charmonium potentials

    NASA Astrophysics Data System (ADS)

    Evans, P. W. M.; Allton, C. R.; Skullerud, J.-I.

    2014-04-01

    The interquark potential in charmonium states is calculated in both the zero and nonzero temperature phases from a first-principles lattice QCD calculation. Simulations with two dynamical quark flavors are used with temperatures T in the range 0.4Tc≲T≲1.7Tc, where Tc is the deconfining temperature. The correlators of point-split operators are analyzed to gain spatial information about the charmonium states. A method introduced by the HAL QCD Collaboration and based on the Schrödinger equation is applied to obtain the interquark potential. We find a clear temperature dependence with the central potential agreeing with the Cornell potential in the confined phase and becoming flatter (more screened) as the temperature increases past the deconfining temperature. This is the first time the interquark potential has been calculated for realistic quarks at finite temperature.

  20. Probing Actinide Electronic Structure through Pu Cluster Calculations

    DOE PAGES

    Ryzhkov, Mickhail V.; Mirmelstein, Alexei; Yu, Sung-Woo; ...

    2013-02-26

    The calculations for the electronic structure of clusters of plutonium have been performed, within the framework of the relativistic discrete-variational method. Moreover, these theoretical results and those calculated earlier for related systems have been compared to spectroscopic data produced in the experimental investigations of bulk systems, including photoelectron spectroscopy. Observation of the changes in the Pu electronic structure as a function of size provides powerful insight for aspects of bulk Pu electronic structure.

  1. Estimation of Electron Temperature on Glass Spherical Tokamak (GLAST)

    NASA Astrophysics Data System (ADS)

    Hussain, S.; Sadiq, M.; Shah, S. I. W.; GLAST Team

    2015-03-01

    Glass Spherical Tokamak (GLAST) is a small spherical tokamak indigenously developed in Pakistan with an insulating vacuum vessel. A commercially available 2.45 GHz magnetron is used as pre-ionization source for plasma current startup. Different diagnostic systems like Rogowski coils, magnetic probes, flux loops, Langmuir probe, fast imaging and emission spectroscopy are installed on the device. The plasma temperature inside of GLAST, at the time of maxima of plasma current, is estimated by taking into account the Spitzer resistivity calculations with some experimentally determined plasma parameters. The plasma resistance is calculated by using Ohm's law with plasma current and loop voltage as experimentally determined inputs. The plasma resistivity is then determined by using length and area of the plasma column. Finally, the average plasma electron temperature is predicted to be 12.65eV for taking neon (Ne) as a working gas.

  2. First-Principles Estimation of Electronic Temperature from X-Ray Thomson Scattering Spectrum of Isochorically Heated Warm Dense Matter

    NASA Astrophysics Data System (ADS)

    Mo, Chongjie; Fu, Zhenguo; Kang, Wei; Zhang, Ping; He, X. T.

    2018-05-01

    Through the perturbation formula of time-dependent density functional theory broadly employed in the calculation of solids, we provide a first-principles calculation of x-ray Thomson scattering spectrum of isochorically heated aluminum foil, as considered in the experiments of Sperling et al. [Phys. Rev. Lett. 115, 115001 (2015), 10.1103/PhysRevLett.115.115001], where ions were constrained near their lattice positions. From the calculated spectra, we find that the electronic temperature cannot exceed 2 eV, much smaller than the previous estimation of 6 eV via the detailed balance relation. Our results may well be an indication of unique electronic properties of warm dense matter, which can be further illustrated by future experiments. The lower electronic temperature predicted partially relieves the concern on the heating of x-ray free electron laser to the sample when used in structure measurement.

  3. Effect of temperature on the electronic instability and the crystalline phase change at low temperature of V3Si type compounds

    NASA Technical Reports Server (NTRS)

    Labbe, J.; Friedel, J.

    1977-01-01

    Equations assuming a Jahn-Teller type effect for the d band electrons in V3Si compounds are given, and the results of free-energy change calculations by using some approximations based on these equations are depicted. The tetragonal structure is converted to cubic as the temperature rises past T sub m which is calculated as 13 K. by the Batterman-Barrett method and is measured to be 20-5 K. Other parameters such as change of C sub p with temperature are predicted better.

  4. Temperature dependence of damage coefficient in electron irradiated solar cells

    NASA Technical Reports Server (NTRS)

    Faith, T. J.

    1973-01-01

    Measurements of light-generated current vs cell temperature on electron-irradiated n/p silicon solar cells show the temperature coefficient of this current to increase with increasing fluence for both 10-ohm and 20-ohm cells. A relationship between minority-carrier diffusion length and light-generated current was derived by combining measurements of these two parameters: vs fluence at room temperature, and vs cell temperature in cells irradiated to a fluence of 1 x 10 to the 15th power e/sq cm. This relationship was used, together with the light-generated current data, to calculate the temperature dependence of the diffusion-length damage coefficient. The results show a strong decrease in the damage coefficient with increasing temperature in the range experienced by solar panels in synchronous earth orbit.

  5. Calculation of Temperature Rise in Calorimetry.

    ERIC Educational Resources Information Center

    Canagaratna, Sebastian G.; Witt, Jerry

    1988-01-01

    Gives a simple but fuller account of the basis for accurately calculating temperature rise in calorimetry. Points out some misconceptions regarding these calculations. Describes two basic methods, the extrapolation to zero time and the equal area method. Discusses the theoretical basis of each and their underlying assumptions. (CW)

  6. Calculations of the Electron Energy Distribution Function in a Uranium Plasma by Analytic and Monte Carlo Techniques. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Bathke, C. G.

    1976-01-01

    Electron energy distribution functions were calculated in a U235 plasma at 1 atmosphere for various plasma temperatures and neutron fluxes. The distributions are assumed to be a summation of a high energy tail and a Maxwellian distribution. The sources of energetic electrons considered are the fission-fragment induced ionization of uranium and the electron induced ionization of uranium. The calculation of the high energy tail is reduced to an electron slowing down calculation, from the most energetic source to the energy where the electron is assumed to be incorporated into the Maxwellian distribution. The pertinent collisional processes are electron-electron scattering and electron induced ionization and excitation of uranium. Two distinct methods were employed in the calculation of the distributions. One method is based upon the assumption of continuous slowing and yields a distribution inversely proportional to the stopping power. An iteration scheme is utilized to include the secondary electron avalanche. In the other method, a governing equation is derived without assuming continuous electron slowing. This equation is solved by a Monte Carlo technique.

  7. Temperature Calculations in the Coastal Modeling System

    DTIC Science & Technology

    2017-04-01

    tide) and river discharge at model boundaries, wave radiation stress, and wind forcing over a model computational domain. Physical processes calculated...calculated in the CMS using the following meteorological parameters: solar radiation, cloud cover, air temperature, wind speed, and surface water temperature...during a clear (i.e., cloudless) sky (Wm-2); CLDC is the cloud cover fraction (0-1.0); SWR is the surface reflection coefficient; and SHDf is the

  8. Excited state electron affinity calculations for aluminum

    NASA Astrophysics Data System (ADS)

    Hussein, Adnan Yousif

    2017-08-01

    Excited states of negative aluminum ion are reviewed, and calculations of electron affinities of the states (3s^23p^2)^1D and (3s3p^3){^5}{S}° relative to the (3s^23p)^2P° and (3s3p^2)^4P respectively of the neutral aluminum atom are reported in the framework of nonrelativistic configuration interaction (CI) method. A priori selected CI (SCI) with truncation energy error (Bunge in J Chem Phys 125:014107, 2006) and CI by parts (Bunge and Carbó-Dorca in J Chem Phys 125:014108, 2006) are used to approximate the valence nonrelativistic energy. Systematic studies of convergence of electron affinity with respect to the CI excitation level are reported. The calculated value of the electron affinity for ^1D state is 78.675(3) meV. Detailed Calculations on the ^5S°c state reveals that is 1216.8166(3) meV below the ^4P state.

  9. Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations

    NASA Astrophysics Data System (ADS)

    Singh, Birender; Kumar, Pradeep

    2017-05-01

    In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.

  10. Exploring phase stability, electronic and mechanical properties of Ce–Pb intermetallic compounds using first-principles calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tao, Xiaoma; Computational Alloy Design Group, IMDEA Materials Institute, Getafe, Madrid 28906; Wang, Ziru

    2016-05-15

    The phase stability, electronic and mechanical properties of Ce–Pb intermetallics have been investigated by using first-principles calculations. Five stable and four metastable phases of Ce–Pb intermetallics were verified. Among them, CePb{sub 2} has been confirmed as HfGa{sub 2}-type structure. For Ce{sub 5}Pb{sub 3}, the high pressure phase transformation from D8{sub m} to D8{sub 8} with trivalent Ce has been predicted to occur at P=1.2 GPa and a high temperature phase transformation has been predicted from D8{sub m} to D8{sub 8} with tetravalent Ce at 531.5 K. The calculated lattice constants of the five stable phases are in good agreement withmore » experimental values. The electronic density of states, charge density and electron localization function of Ce{sub 3}Pb have been calculated, which indicated that the Ce and Pb show ionic behavior. The polycrystalline bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also estimated from the calculated single crystalline elastic constants. All of the calculated elastic constants satisfy mechanical stability criteria. The microhardness and mechanical anisotropy are predicted. The anisotropic nature of the Ce–Pb intermetallic compounds are demonstrated by the three-dimensional orientation dependent surfaces of Young's moduli and linear compressibility are also demonstrated. The longitudinal, transverse and average sound velocities and the Debye temperatures are also obtained in this work. The Ce{sub 3}Pb has the largest Debye temperature of 192.6 K, which means the Ce{sub 3}Pb has a highest melting point and high thermal conductivity than other compounds. - Graphical abstract: The convex hull plots of the enthalpies of formation for Ce–Pb binary systems calculated at 0 K. - Highlights: • The five stable and four metastable phases in the Ce–Pb binary system were predicted. • The crystal structure of CePb{sub 2} has been confirmed as HfGa{sub 2}-type.« less

  11. Stability Test for Transient-Temperature Calculations

    NASA Technical Reports Server (NTRS)

    Campbell, W.

    1984-01-01

    Graphical test helps assure numerical stability of calculations of transient temperature or diffusion in composite medium. Rectangular grid forms basis of two-dimensional finite-difference model for heat conduction or other diffusion like phenomena. Model enables calculation of transient heat transfer among up to four different materials that meet at grid point.

  12. Calculation of Half-Metal, Debye and Curie Temperatures of Co2VAl Compound: First Principles Study

    NASA Astrophysics Data System (ADS)

    Arash, Boochani; Heidar, Khosravi; Jabbar, Khodadadi; Shahram, Solaymani; Masoud Majidiyan, Sarmazdeh; Rohollah Taghavi, Mendi; Sayed, Mohammad Elahi

    2015-05-01

    By FP-LAPW calculations, the structural, elastic, Debye and Curie temperatures, electronic and magnetic properties of Co2 VAl are investigated. The results indicate that Ferromagnetic (FM) phase is more stable than Anti-Ferromagnetic (AFM) and Non-magnetic (NM) ones. In addition, C11-C12 > 0, C44 > 0, and B > 0 so Co2VAl is an elastically stable material with high Debye temperature. Also, the B/G ratio exhibits a ductility behavior. The relatively high Curie temperature provides it as a favorable material for spintronic application. It's electronic and magnetic properties are studied by GGA+U approach leading to a 100% spin polarization at Fermi level. Supported by the simulation of Nano Physics Lab center of Kermanshah Branch, Islamic Azad University

  13. [Plasma temperature calculation and coupling mechanism analysis of laser-double wire hybrid welding].

    PubMed

    Zheng, Kai; Li, Huan; Yang, Li-Jun; Gu, Xiao-Yan; Gao, Ying

    2013-04-01

    The plasma radiation of laser-double wire hybrid welding was collected by using fiber spectrometer, the coupling mechanism of arc with laser was studied through high-speed photography during welding process, and the temperature of hybrid plasma was calculated by using the method of Boltzmann plot. The results indicated that with laser hybrid, luminance was enhanced; radiation intensity became stronger; arc was attracted to the laser point; cross section contracted and arc was more stable. The laser power, welding current and arc-arc distance are important factors that have great influence on electron temperature. Increase in the laser power, amplification of welding current and reduction of arc-arc distance can all result in the rise of temperature.

  14. Role of temperature on static correlational properties in a spin-polarized electron gas

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Arora, Priya; Moudgil, R. K., E-mail: rkmoudgil@kuk.ac.in; Kumar, Krishan

    We have studied the effect of temperature on the static correlational properties of a spin-polarized three-dimensional electron gas (3DEG) over a wide coupling and temperature regime. This problem has been very recently studied by Brown et al. using the restricted path-integral Monte Carlo (RPIMC) technique in the warm-dense regime. To this endeavor, we have used the finite temperature version of the dynamical mean-field theory of Singwi et al, the so-called quantum STLS (qSTLS) approach. The static density structure factor and the static pair-correlation function are calculated, and compared with the RPIMC simulation data. We find an excellent agreement with themore » simulation at high temperature over a wide coupling range. However, the agreement is seen to somewhat deteriorate with decreasing temperature. The pair-correlation function is found to become small negative for small electron separation. This may be attributed to the inadequacy of the mean-field theory in dealing with the like spin electron correlations in the strong-coupling domain. A nice agreement with RPIMC data at high temperature seems to arise due to weakening of both the exchange and coulomb correlations with rising temperature.« less

  15. Non-equilibrium calculations of atmospheric processes initiated by electron impact.

    NASA Astrophysics Data System (ADS)

    Campbell, L.; Brunger, M. J.

    2007-05-01

    Electron impact in the atmosphere produces ionisation, dissociation, electronic excitation and vibrational excitation of atoms and molecules. The products can then take part in chemical reactions, recombination with electrons, or radiative or collisional deactivation. While most such processes are fast, some longer--lived species do not reach equilibrium. The electron source (photoelectrons or auroral electrons) also varies over time and longer-lived species can move substantially in altitude by molecular, ambipolar or eddy diffusion. Hence non-equilibrium calculations are required in some circumstances. Such time-step calculations need to have sufficiently short steps so that the fastest processes are still calculated correctly, but this can lead to computation times that are too large. Hence techniques to allow for longer time steps by incorporating equilibrium calculations are described. Examples are given for results of atmospheric non-equilibrium calculations, including the populations of the vibrational levels of ground state N2, the electron density and its dependence on vibrationally excited N2, predictions of nitric oxide density, and detailed processes during short duration auroral events.

  16. Temperature Measurement by a Nanoscale Electron Probe Using Energy Gain and Loss Spectroscopy

    NASA Astrophysics Data System (ADS)

    Idrobo, Juan Carlos; Lupini, Andrew R.; Feng, Tianli; Unocic, Raymond R.; Walden, Franklin S.; Gardiner, Daniel S.; Lovejoy, Tracy C.; Dellby, Niklas; Pantelides, Sokrates T.; Krivanek, Ondrej L.

    2018-03-01

    Heat dissipation in integrated nanoscale devices is a major issue that requires the development of nanoscale temperature probes. Here, we report the implementation of a method that combines electron energy gain and loss spectroscopy to provide a direct measurement of the local temperature in the nanoenvironment. Loss and gain peaks corresponding to an optical-phonon mode in boron nitride were measured from room temperature to ˜1600 K . Both loss and gain peaks exhibit a shift towards lower energies as the sample is heated up. First-principles calculations of the temperature-induced phonon frequency shifts provide insights into the origin of this effect and confirm the experimental data. The experiments and theory presented here open the doors to the study of anharmonic effects in materials by directly probing phonons in the electron microscope.

  17. Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Baldsiefen, Tim; Cangi, Attila; Eich, F. G.

    Here, we derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

  18. Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

    DOE PAGES

    Baldsiefen, Tim; Cangi, Attila; Eich, F. G.; ...

    2017-12-18

    Here, we derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

  19. Electronics Demonstrated for Low- Temperature Operation

    NASA Technical Reports Server (NTRS)

    Patterson, Richard L.; Hammond, Ahmad; Gerber, Scott S.

    2000-01-01

    The operation of electronic systems at cryogenic temperatures is anticipated for many NASA spacecraft, such as planetary explorers and deep space probes. For example, an unheated interplanetary probe launched to explore the rings of Saturn would experience an average temperature near Saturn of about 183 C. Electronics capable of low-temperature operation in the harsh deep space environment also would help improve circuit performance, increase system efficiency, and reduce payload development and launch costs. An ongoing research and development program on low-temperature electronics at the NASA Glenn Research Center at Lewis Field is focusing on the design of efficient power systems that can survive and exploit the advantages of low-temperature environments. The targeted systems, which are mission driven, include converters, inverters, controls, digital circuits, and special-purpose circuits. Initial development efforts successfully demonstrated the low-temperature operation and cold-restart of several direct-current/direct-current (dc/dc) converters based on different types of circuit design, some with superconducting inductors. The table lists some of these dc/dc converters with their properties, and the photograph shows a high-voltage, high-power dc/dc converter designed for an ion propulsion system for low-temperature operation. The development efforts of advanced electronic systems and the supporting technologies for low-temperature operation are being carried out in-house and through collaboration with other Government agencies, industry, and academia. The Low Temperature Electronics Program supports missions and development programs at NASA s Jet Propulsion Laboratory and Goddard Space Flight Center. The developed technologies will be transferred to commercial end users for applications such as satellite infrared sensors and medical diagnostic equipment.

  20. Low-Temperature Power Electronics Program

    NASA Technical Reports Server (NTRS)

    Patterson, Richard L.; Dickman, John E.; Hammoud, Ahmad; Gerber, Scott

    1997-01-01

    Many space and some terrestrial applications would benefit from the availability of low-temperature electronics. Exploration missions to the outer planets, Earth-orbiting and deep-space probes, and communications satellites are examples of space applications which operate in low-temperature environments. Space probes deployed near Pluto must operate in temperatures as low as -229 C. Figure 1 depicts the average temperature of a space probe warmed by the sun for various locations throughout the solar system. Terrestrial applications where components and systems must operate in low-temperature environments include cryogenic instrumentation, superconducting magnetic energy storage, magnetic levitation transportation system, and arctic exploration. The development of electrical power systems capable of extremely low-temperature operation represents a key element of some advanced space power systems. The Low-Temperature Power Electronics Program at NASA Lewis Research Center focuses on the design, fabrication, and characterization of low-temperature power systems and the development of supporting technologies for low-temperature operations such as dielectric and insulating materials, power components, optoelectronic components, and packaging and integration of devices, components, and systems.

  1. Three-Dimensional Electron Beam Dose Calculations.

    NASA Astrophysics Data System (ADS)

    Shiu, Almon Sowchee

    The MDAH pencil-beam algorithm developed by Hogstrom et al (1981) has been widely used in clinics for electron beam dose calculations for radiotherapy treatment planning. The primary objective of this research was to address several deficiencies of that algorithm and to develop an enhanced version. Two enhancements have been incorporated into the pencil-beam algorithm; one models fluence rather than planar fluence, and the other models the bremsstrahlung dose using measured beam data. Comparisons of the resulting calculated dose distributions with measured dose distributions for several test phantoms have been made. From these results it is concluded (1) that the fluence-based algorithm is more accurate to use for the dose calculation in an inhomogeneous slab phantom, and (2) the fluence-based calculation provides only a limited improvement to the accuracy the calculated dose in the region just downstream of the lateral edge of an inhomogeneity. The source of the latter inaccuracy is believed primarily due to assumptions made in the pencil beam's modeling of the complex phantom or patient geometry. A pencil-beam redefinition model was developed for the calculation of electron beam dose distributions in three dimensions. The primary aim of this redefinition model was to solve the dosimetry problem presented by deep inhomogeneities, which was the major deficiency of the enhanced version of the MDAH pencil-beam algorithm. The pencil-beam redefinition model is based on the theory of electron transport by redefining the pencil beams at each layer of the medium. The unique approach of this model is that all the physical parameters of a given pencil beam are characterized for multiple energy bins. Comparisons of the calculated dose distributions with measured dose distributions for a homogeneous water phantom and for phantoms with deep inhomogeneities have been made. From these results it is concluded that the redefinition algorithm is superior to the conventional

  2. Characteristics of temporal evolution of particle density and electron temperature in helicon discharge

    NASA Astrophysics Data System (ADS)

    Yang, Xiong; Cheng, Mousen; Guo, Dawei; Wang, Moge; Li, Xiaokang

    2017-10-01

    On the basis of considering electrochemical reactions and collision relations in detail, a direct numerical simulation model of a helicon plasma discharge with three-dimensional two-fluid equations was employed to study the characteristics of the temporal evolution of particle density and electron temperature. With the assumption of weak ionization, the Maxwell equations coupled with the plasma parameters were directly solved in the whole computational domain. All of the partial differential equations were solved by the finite element solver in COMSOL MultiphysicsTM with a fully coupled method. In this work, the numerical cases were calculated with an Ar working medium and a Shoji-type antenna. The numerical results indicate that there exist two distinct modes of temporal evolution of the electron and ground atom density, which can be explained by the ion pumping effect. The evolution of the electron temperature is controlled by two schemes: electromagnetic wave heating and particle collision cooling. The high RF power results in a high peak electron temperature while the high gas pressure leads to a low steady temperature. In addition, an OES experiment using nine Ar I lines was conducted using a modified CR model to verify the validity of the results by simulation, showing that the trends of temporal evolution of electron density and temperature are well consistent with the numerically simulated ones.

  3. Electron temperatures and densities in the venus ionosphere: pioneer venus orbiter electron temperature probe results.

    PubMed

    Brace, L H; Theis, R F; Krehbiel, J P; Nagy, A F; Donahue, T M; McElroy, M B; Pedersen, A

    1979-02-23

    Altitude profiles of electron temperature and density in the ionosphere of Venus have been obtained by the Pioneer Venus orbiter electron temperatutre probe. Elevated temperatutres observed at times of low solar wind flux exhibit height profiles that are consistent with a model in which less than 5 percent of the solar wind energy is deposited at the ionopause and is conducted downward through an unmagnetized ionosphere to the region below 200 kilomneters where electron cooling to the neutral atmosphere proceeds rapidly. When solar wind fluxes are higher, the electron temperatures and densities are highly structured and the ionopause moves to lower altitudes. The ionopause height in the late afternoon sector observed thus far varies so widely from day to (day that any height variation with solar zenith angle is not apparent in the observations. In the neighborhood of the ionopause, measuremnents of plasma temperatures and densities and magnetic field strength indicate that an induced magnetic barrier plays an important role in the pressure transfer between the solar wind and the ionosphere. The bow, shock is marked by a distinct increase in electron current collected by the instrument, a featutre that provides a convenient identification of the bow shock location.

  4. High-temperature electronics

    NASA Technical Reports Server (NTRS)

    Matus, Lawrence G.; Seng, Gary T.

    1990-01-01

    To meet the needs of the aerospace propulsion and space power communities, the high temperature electronics program at the Lewis Research Center is developing silicon carbide (SiC) as a high temperature semiconductor material. This program supports a major element of the Center's mission - to perform basic and developmental research aimed at improving aerospace propulsion systems. Research is focused on developing the crystal growth, characterization, and device fabrication technologies necessary to produce a family of SiC devices.

  5. Calculation of Electronic Structure and Field Induced Magnetic Collapse in Ferroic Materials

    NASA Astrophysics Data System (ADS)

    Entel, Peter; Arróyave, Raymundo; Singh, Navdeep; Sokolovskiy, Vladimir V.; Buchelnikov, Vasiliy D.

    We have performed ab inito electronic structure calculations and Monte Carlo simulations of FeRh, Mn3GaC and Heusler intermetallics alloys such as Ni-Co-Cr-Mn-(Ga, In, Sn) which are of interest for solid refrigeration and energy systems, an emerging technology involving such solid-solid systems. The calculations reveal that the important magnetic phase diagrams of these alloys which show the magnetic collapse and allow predictions of the related magnetocaloric effect (MCE) which they exhibit at finite temperatures, can be obtained by ab inito and Monte Carlo computations in qualitatively good agreement with experimental data. This is a one-step procedure from theory to alloy design of ferroic functional devices.

  6. Spin-lattice relaxation and the calculation of gain, pump power, and noise temperature in ruby

    NASA Technical Reports Server (NTRS)

    Lyons, J. R.

    1989-01-01

    The use of a quantitative analysis of the dominant source of relaxation in ruby spin systems to make predictions of key maser amplifier parameters is described. The spin-lattice Hamiltonian which describes the interaction of the electron spins with the thermal vibrations of the surrounding lattice is obtained from the literature. Taking into account the vibrational anisotropy of ruby, Fermi's rule is used to calculate the spin transition rates between the maser energy levels. The spin population rate equations are solved for the spin transition relaxation times, and a comparison with previous calculations is made. Predictions of ruby gain, inversion ratio, and noise temperature as a function of physical temperature are made for 8.4-GHz and 32-GHz maser pumping schemes. The theory predicts that ruby oriented at 90 deg will have approximately 50 percent higher gain in dB and slightly lower noise temperature than a 54.7-deg ruby at 32 GHz (assuming pump saturation). A specific calculation relating pump power to inversion ratio is given for a single channel of the 32-GHz reflected wave maser.

  7. A comparative study of different methods for calculating electronic transition rates

    NASA Astrophysics Data System (ADS)

    Kananenka, Alexei A.; Sun, Xiang; Schubert, Alexander; Dunietz, Barry D.; Geva, Eitan

    2018-03-01

    We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi's golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi's golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Our results suggest that the nonequilibrium Fermi's golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.

  8. Hydrostatic temperature calculations. [in synoptic meteorology

    NASA Technical Reports Server (NTRS)

    Raymond, William H.

    1987-01-01

    Comparisons are made between hydrostatically computed temperatures and ambient temperatures associated with nine different data sources, including analyses, forecasts and conventional observations. Five-day averages and the day-to-day variations in the root-mean-square temperature differences are presented. Several different numerical and interpolation procedures are examined. Error correction and a constrained optimum procedure that minimizes ambient minus calculated hydrostatic temperature differences are introduced. Systematic differences between ambient and hydrostatic temperatures are found to be associated with the sinoptic situation. When compared with ambient temperatures, hydrostatic temperatures at 500 mb tend to be too warm at or in front of a trough and too cold behind the trough. In the vertical direction, for the eight-level configuration tested, the average hydrostatic temperatures are too cold at low levels (850, 700 mb) and too warm at upper levels, (300, 250 mb).

  9. Measuring electron temperature in the extended corona

    NASA Technical Reports Server (NTRS)

    Hassler, Donald M.; Gardner, L. D.; Kohl, John L.

    1992-01-01

    A technique for measuring electron temperature in the extended corona from the line profile of the electron scattered component of coronal H I Ly alpha produced by Thomson scattering of chromospheric Ly alpha emission is discussed. Because of the high thermal velocity of electrons at coronal temperatures (approximately 6800 km/s at T(sub e) = 1,500,000 K) the effect of nonthermal velocities and solar wind flows on the electron velocity distribution are negligible. However, the low electron mass which is responsible for the high thermal velocity also results in a very wide profile (approximately equal to 50 A). This wide profile, together with an intensity that is three orders of magnitude weaker than the resonantly scattered component of Ly alpha makes the direct measurement of T(sub e) a challenging observational problem. An evaluation of this technique based on simulated measurements is presented and the subsequent instrumental requirements necessary to make a meaningful determination of the electron temperature are discussed. Estimates of uncertainties in the measured electron temperature are related to critical instrument parameters such as grating stray light suppression.

  10. Packaging Technology for SiC High Temperature Electronics

    NASA Technical Reports Server (NTRS)

    Chen, Liang-Yu; Neudeck, Philip G.; Spry, David J.; Meredith, Roger D.; Nakley, Leah M.; Beheim, Glenn M.; Hunter, Gary W.

    2017-01-01

    High-temperature environment operable sensors and electronics are required for long-term exploration of Venus and distributed control of next generation aeronautical engines. Various silicon carbide (SiC) high temperature sensors, actuators, and electronics have been demonstrated at and above 500 C. A compatible packaging system is essential for long-term testing and application of high temperature electronics and sensors in relevant environments. This talk will discuss a ceramic packaging system developed for high temperature electronics, and related testing results of SiC integrated circuits at 500 C facilitated by this high temperature packaging system, including the most recent progress.

  11. Monte Carlo based electron treatment planning and cutout output factor calculations

    NASA Astrophysics Data System (ADS)

    Mitrou, Ellis

    Electron radiotherapy (RT) offers a number of advantages over photons. The high surface dose, combined with a rapid dose fall-off beyond the target volume presents a net increase in tumor control probability and decreases the normal tissue complication for superficial tumors. Electron treatments are normally delivered clinically without previously calculated dose distributions due to the complexity of the electron transport involved and greater error in planning accuracy. This research uses Monte Carlo (MC) methods to model clinical electron beams in order to accurately calculate electron beam dose distributions in patients as well as calculate cutout output factors, reducing the need for a clinical measurement. The present work is incorporated into a research MC calculation system: McGill Monte Carlo Treatment Planning (MMCTP) system. Measurements of PDDs, profiles and output factors in addition to 2D GAFCHROMICRTM EBT2 film measurements in heterogeneous phantoms were obtained to commission the electron beam model. The use of MC for electron TP will provide more accurate treatments and yield greater knowledge of the electron dose distribution within the patient. The calculation of output factors could invoke a clinical time saving of up to 1 hour per patient.

  12. Model for intensity calculation in electron guns

    NASA Astrophysics Data System (ADS)

    Doyen, O.; De Conto, J. M.; Garnier, J. P.; Lefort, M.; Richard, N.

    2007-04-01

    The calculation of the current in an electron gun structure is one of the main investigations involved in the electron gun physics understanding. In particular, various simulation codes exist but often present some important discrepancies with experiments. Moreover, those differences cannot be reduced because of the lack of physical information in these codes. We present a simple physical three-dimensional model, valid for all kinds of gun geometries. This model presents a better precision than all the other simulation codes and models encountered and allows the real understanding of the electron gun physics. It is based only on the calculation of the Laplace electric field at the cathode, the use of the classical Child-Langmuir's current density, and a geometrical correction to this law. Finally, the intensity versus voltage characteristic curve can be precisely described with only a few physical parameters. Indeed, we have showed that only the shape of the electric field at the cathode without beam, and a distance of an equivalent infinite planar diode gap, govern mainly the electron gun current generation.

  13. A distorted-wave methodology for electron-ion impact excitation - Calculation for two-electron ions

    NASA Technical Reports Server (NTRS)

    Bhatia, A. K.; Temkin, A.

    1977-01-01

    A distorted-wave program is being developed for calculating the excitation of few-electron ions by electron impact. It uses the exchange approximation to represent the exact initial-state wavefunction in the T-matrix expression for the excitation amplitude. The program has been implemented for excitation of the 2/1,3/(S,P) states of two-electron ions. Some of the astrophysical applications of these cross sections as well as the motivation and requirements of the calculational methodology are discussed.

  14. Energy-filtered cold electron transport at room temperature.

    PubMed

    Bhadrachalam, Pradeep; Subramanian, Ramkumar; Ray, Vishva; Ma, Liang-Chieh; Wang, Weichao; Kim, Jiyoung; Cho, Kyeongjae; Koh, Seong Jin

    2014-09-10

    Fermi-Dirac electron thermal excitation is an intrinsic phenomenon that limits functionality of various electron systems. Efforts to manipulate electron thermal excitation have been successful when the entire system is cooled to cryogenic temperatures, typically <1 K. Here we show that electron thermal excitation can be effectively suppressed at room temperature, and energy-suppressed electrons, whose energy distribution corresponds to an effective electron temperature of ~45 K, can be transported throughout device components without external cooling. This is accomplished using a discrete level of a quantum well, which filters out thermally excited electrons and permits only energy-suppressed electrons to participate in electron transport. The quantum well (~2 nm of Cr2O3) is formed between source (Cr) and tunnelling barrier (SiO2) in a double-barrier-tunnelling-junction structure having a quantum dot as the central island. Cold electron transport is detected from extremely narrow differential conductance peaks in electron tunnelling through CdSe quantum dots, with full widths at half maximum of only ~15 mV at room temperature.

  15. Energy-filtered cold electron transport at room temperature

    PubMed Central

    Bhadrachalam, Pradeep; Subramanian, Ramkumar; Ray, Vishva; Ma, Liang-Chieh; Wang, Weichao; Kim, Jiyoung; Cho, Kyeongjae; Koh, Seong Jin

    2014-01-01

    Fermi-Dirac electron thermal excitation is an intrinsic phenomenon that limits functionality of various electron systems. Efforts to manipulate electron thermal excitation have been successful when the entire system is cooled to cryogenic temperatures, typically <1 K. Here we show that electron thermal excitation can be effectively suppressed at room temperature, and energy-suppressed electrons, whose energy distribution corresponds to an effective electron temperature of ~45 K, can be transported throughout device components without external cooling. This is accomplished using a discrete level of a quantum well, which filters out thermally excited electrons and permits only energy-suppressed electrons to participate in electron transport. The quantum well (~2 nm of Cr2O3) is formed between source (Cr) and tunnelling barrier (SiO2) in a double-barrier-tunnelling-junction structure having a quantum dot as the central island. Cold electron transport is detected from extremely narrow differential conductance peaks in electron tunnelling through CdSe quantum dots, with full widths at half maximum of only ~15 mV at room temperature. PMID:25204839

  16. Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

    NASA Astrophysics Data System (ADS)

    Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

    2016-10-01

    We present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses, and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from Γ to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 ± 0.02 eV. We thoroughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accurately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.

  17. Evaluation of steam sterilization processes: comparing calculations using temperature data and biointegrator reduction data and calculation of theoretical temperature difference.

    PubMed

    Lundahl, Gunnel

    2007-01-01

    When calculating of the physical F121.1 degrees c-value by the equation F121.1 degrees C = t x 10(T-121.1/z the temperature (T), in combination with the z-value, influences the F121.1 degrees c-value exponentially. Because the z-value for spores of Geobacillus stearothermophilus often varies between 6 and 9, the biological F-value (F(Bio) will not always correspond to the F0-value based on temperature records from the sterilization process calculated with a z-value of 10, even if the calibration of both of them are correct. Consequently an error in calibration of thermocouples and difference in z-values influences the F121.1 degrees c-values logarithmically. The paper describes how results from measurements with different z-values can be compared. The first part describes the mathematics of a calculation program, which makes it easily possible to compare F0-values based on temperature records with the F(BIO)-value based on analysis of bioindicators such as glycerin-water-suspension sensors. For biological measurements, a suitable bioindicator with a high D121-value can be used (such a bioindicator can be manufactured as described in the article "A Method of Increasing Test Range and Accuracy of Bioindicators-Geobacillus stearothermophilus Spores"). By the mathematics and calculations described in this macro program it is possible to calculate for every position the theoretical temperature difference (deltaT(th)) needed to explain the difference in results between the thermocouple and the biointegrator. Since the temperature difference is a linear function and constant all over the process this value is an indication of the magnitude of an error. A graph and table from these calculations gives a picture of the run. The second part deals with product characteristics, the sterilization processes, loading patterns. Appropriate safety margins have to be chosen in the development phase of a sterilization process to achieve acceptable safety limits. Case studies are

  18. Electronic properties of high-temperature superconductors

    NASA Astrophysics Data System (ADS)

    Richert, Brent Armand

    1989-08-01

    A semiempirical tight-binding model was developed for the electronic energy bands, the local and total densities of states, and the atomic valences in the high temperature superconductors La(1.85)Sr(0.15)CuO4, YBaCu307, Bi2Sr2CuO6, Bi2CaSr2Cu2O8, Tl2Ba2CuO6, Tl2CaBa2Cu2O8, Tl2Ca2Ba2Cu3O10, TlCa3Ba2Cu4O11, BaPb(0.75)Bi(0.25)O3, and Ba(0.6)K(0.4)BiO3. Calculations of the changes in electronic properties associated with atomic substitutions in YBa2Cu3O7, Bi2CaSr2Cu2O8, and Tl2CaBa2Cu2O8 give results in agreement with expected chemical trends and consistent with observed changes in the superconducting properties. For example, substitution of Lead for Bismuth in BiMCaSr2Cu2O8 increases the concentration of hole carriers within the CuO2 planes. Similarly, doping with Mercury or Pb in TlMCaBa2Cu2O8 also affects the carrier concentration, with Hg creating holes and Pb destroying them. Oxygen vacancies in both La(1.85)Sr(0.15)CuO(4-y) and YBa2Cu3O(7-y) act as electron donors. This is consistent with the observations that oxygen vacancies degrade the superconductivity and metallic conductivity in these materials. Lanthanum vacancies in La2-xCuO4 donate holes, giving the same electronic effect as doping with divalent metal atoms or excess oxygen initially stoichiometric La2CuO4. A specific excitonic mechanism for high temperature superconductivity is proposed which requires insulating metal oxide layers adjacent to the superconducting planes.

  19. Electron temperature differences and double layers

    NASA Technical Reports Server (NTRS)

    Chan, C.; Hershkowitz, N.; Lonngren, K. E.

    1983-01-01

    Electron temperature differences across plasma double layers are studied experimentally. It is shown that the temperature differences across a double layer can be varied and are not a result of thermalization of the bump-on-tail distribution. The implications of these results for electron thermal energy transport in laser-pellet and tandem-mirror experiments are also discussed.

  20. Calculations of Electron Transport through Radicals

    NASA Astrophysics Data System (ADS)

    Smeu, Manuel; Dilabio, Gino

    2010-03-01

    Organic radicals are of interest in molecular electronics because a singly occupied molecular orbital (SOMO) would have a higher energy than its doubly occupied analog, suggesting they might make better conductors. The unpaired electron present in a radical leads to degeneracy splitting in other energy levels and such molecules may act as spin filters. Our study employs first principles transport calculations that are performed using a combination of density functional theory and a non-equilibrium Green's function technique. The conductance of 1,4-benzenediamine (BDA) molecules bridging two Au electrodes was modeled. These molecules were substituted in the 2-position with: -CH3, -NH2, and -OH; as well as with their radical analogs: -CH2, -NH, and -O, all of which have π-type SOMOs. The conductance of a radical with a σ-type SOMO was also calculated from a BDA molecule with the H atom in the 2-position removed. Comparing the transmission spectra for these species will yield insight into the nature of electron transport through radicals vs. transport through their reduced form as well as the nature of transport through π- and σ-type molecular orbitals.

  1. First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, Yan; Lu, Zexi; Ruan, Xiulin, E-mail: ruan@purdue.edu

    2016-06-14

    The effect of phonon-electron (p-e) scattering on lattice thermal conductivity is investigated for Cu, Ag, Au, Al, Pt, and Ni. We evaluate both phonon-phonon (p-p) and p-e scattering rates from first principles and calculate the lattice thermal conductivity (κ{sub L}). It is found that p-e scattering plays an important role in determining the κ{sub L} of Pt and Ni at room temperature, while it has negligible effect on the κ{sub L} of Cu, Ag, Au, and Al. Specifically, the room temperature κ{sub L}s of Cu, Ag, Au, and Al predicted from density-functional theory calculations with the local density approximation aremore » 16.9, 5.2, 2.6, and 5.8 W/m K, respectively, when only p-p scattering is considered, while it is almost unchanged when p-e scattering is also taken into account. However, the κ{sub L} of Pt and Ni is reduced from 7.1 and 33.2 W/m K to 5.8 and 23.2 W/m K by p-e scattering. Even though Al has quite high electron-phonon coupling constant, a quantity that characterizes the rate of heat transfer from hot electrons to cold phonons in the two-temperature model, p-e scattering is not effective in reducing κ{sub L} owing to the relatively low p-e scattering rates in Al. The difference in the strength of p-e scattering in different metals can be qualitatively understood by checking the amount of electron density of states that is overlapped with the Fermi window. Moreover, κ{sub L} is found to be comparable to the electronic thermal conductivity in Ni.« less

  2. Transport coefficients in high-temperature ionized air flows with electronic excitation

    NASA Astrophysics Data System (ADS)

    Istomin, V. A.; Oblapenko, G. P.

    2018-01-01

    Transport coefficients are studied in high-temperature ionized air mixtures using the modified Chapman-Enskog method. The 11-component mixture N2/N2+/N /N+/O2/O2+/O /O+/N O /N O+/e- , taking into account the rotational and vibrational degrees of freedom of molecules and electronic degrees of freedom of both atomic and molecular species, is considered. Using the PAINeT software package, developed by the authors of the paper, in wide temperature range calculations of the thermal conductivity, thermal diffusion, diffusion, and shear viscosity coefficients for an equilibrium ionized air mixture and non-equilibrium flow conditions for mixture compositions, characteristic of those in shock tube experiments and re-entry conditions, are performed. For the equilibrium air case, the computed transport coefficients are compared to those obtained using simplified kinetic theory algorithms. It is shown that neglecting electronic excitation leads to a significant underestimation of the thermal conductivity coefficient at temperatures higher than 25 000 K. For non-equilibrium test cases, it is shown that the thermal diffusion coefficients of neutral species and the self-diffusion coefficients of all species are strongly affected by the mixture composition, while the thermal conductivity coefficient is most strongly influenced by the degree of ionization of the flow. Neglecting electronic excitation causes noticeable underestimation of the thermal conductivity coefficient at temperatures higher than 20 000 K.

  3. Reduced model prediction of electron temperature profiles in microtearing-dominated NSTX plasmas

    NASA Astrophysics Data System (ADS)

    Kaye, S. M.; Guttenfelder, W.; Bell, R.; Gerhardt, S.; Leblanc, B.; Maingi, R.

    2014-10-01

    A representative H-mode discharge from the National Spherical Torus Experiment (NSTX) is studied in detail as a basis for a time-evolving prediction of the electron temperature profile using an appropriate reduced transport model. The time evolution of characteristic plasma variables such as βe, νe*, the MHD α parameter and the gradient scale lengths of Te, Ti and ne were examined prior to performing linear gyrokinetic calculations to determine the fastest growing microinstability at various times and locations throughout the discharge. The inferences from the parameter evolutions and the linear stability calculations were consistent. Early in the discharge, when βe and νe* were relatively low, ballooning parity modes were dominant. As both βe and νe* increased with time, microtearing became the dominant low-kθmode, especially in the outer half of the plasma. There are instances in time and radius where other modes, at higher-kθ, may be important for driving electron transport. The Rebut-Lallia-Watkins (RLW) electron thermal diffusivity model, which is based on microtearing-induced transport, was used to predict the time-evolving electron temperature across most of the profile. The results indicate that RLW does a good job of predicting Te for times and locations where microtearing was determined to be important, but not as well when microtearing was predicted to be stable or subdominant. This work has been supported by U.S. Dept of Energy contracts DE-AC02-09CH11466.

  4. Disorder dependence electron phonon scattering rate of V82Pd18 - xFex alloys at low temperature

    NASA Astrophysics Data System (ADS)

    Jana, R. N.; Meikap, A. K.

    2018-04-01

    We have systematically investigated the disorder dependence electron phonon scattering rate in three dimensional disordered V82Pd18 - xFex alloys. A minimum in temperature dependence resistivity curve has been observed at low temperature T =Tm. In the temperature range 5 K ≤ T ≤Tm the resistivity correction follows ρo 5 / 2T 1 / 2 law. The dephasing scattering time has been calculated from analysis of magnetoresistivity by weak localization theory. The electron dephasing time is dominated by electron-phonon scattering and follows anomalous temperature (T) and disorder (ρ0) dependence behaviour like τe-ph-1 ∝T2 /ρ0, where ρ0 is the impurity resistivity. The magnitude of the saturated dephasing scattering time (τ0) at zero temperature decreases with increasing disorder of the samples. Such anomalous behaviour of dephasing scattering rate is still unresolved.

  5. Calculating electronic correlation effects from densities of transitions

    NASA Astrophysics Data System (ADS)

    Haydock, Roger

    Adding a localized electron to a system of interacting electrons induces a density of transitions described by the time-independent Heisenberg equation. Sequences of these transitions generate interacting states whose total energy is the sum of energies of the constituent transitions. A calculation of magnetic moments for itinerant electrons with Ising interactions illustrates this method. supported by the H. V. Snyder Gift to the University of Oregon.

  6. Strong-potential Born calculations for electron capture

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    McGuire, J.H.; Sil, N.C.

    1983-12-01

    A closed-form expression for 1s-1s electron capture has been developed in the strong-potential Born (SPB) approximation. Terms of the order (Z/sub p//v)/sup 2/ are ignored in our expression, where Z/sub p/ is the charge of the projectile and v is the collision velocity. Our errors of order (Z/sub p//v)/sup 2/ are within the accuracy of the SPB approximation itself, which is valid to first order in the projectile-electron interaction V/sub p/ (and all orders in the stronger target potential V/sub T/). Calculations using our expression are in better agreement with experimental observations of the shape of the Thomas peak thanmore » are other calculations.« less

  7. Tuning the Electronic Properties, Effective Mass and Carrier Mobility of MoS2 Monolayer by Strain Engineering: First-Principle Calculations

    NASA Astrophysics Data System (ADS)

    Phuc, Huynh V.; Hieu, Nguyen N.; Hoi, Bui D.; Hieu, Nguyen V.; Thu, Tran V.; Hung, Nguyen M.; Ilyasov, Victor V.; Poklonski, Nikolai A.; Nguyen, Chuong V.

    2018-01-01

    In this paper, we studied the electronic properties, effective masses, and carrier mobility of monolayer MoS_2 using density functional theory calculations. The carrier mobility was considered by means of ab initio calculations using the Boltzmann transport equation coupled with deformation potential theory. The effects of mechanical biaxial strain on the electronic properties, effective mass, and carrier mobility of monolayer MoS_2 were also investigated. It is demonstrated that the electronic properties, such as band structure and density of state, of monolayer MoS_2 are very sensitive to biaxial strain, leading to a direct-indirect transition in semiconductor monolayer MoS_2. Moreover, we found that the carrier mobility and effective mass can be enhanced significantly by biaxial strain and by lowering temperature. The electron mobility increases over 12 times with a biaxial strain of 10%, while the carrier mobility gradually decreases with increasing temperature. These results are very useful for the future nanotechnology, and they make monolayer MoS_2 a promising candidate for application in nanoelectronic and optoelectronic devices.

  8. Martian Electron Temperatures in the Sub Solar Region.

    NASA Astrophysics Data System (ADS)

    Fowler, C. M.; Peterson, W. K.; Andersson, L.; Thiemann, E.; Mayyasi, M.; Yelle, R. V.; Benna, M.; Espley, J. R.

    2017-12-01

    Observations from Viking, and MAVEN have shown that the observed ionospheric electron temperatures are systematically higher than those predicted by many models. Because electron temperature is a balance between heating, cooling, and heat transport, we systematically compare the magnitude of electron heating from photoelectrons, electron cooling and heat transport, as a function of altitude within 30 degrees of the sub solar point. MAVEN observations of electron temperature and density, EUV irradiance, neutral and ion composition are used to evaluate terms in the heat equation following the framework of Matta et al. (Icarus, 2014, doi:10.1016/j.icarus.2013.09.006). Our analysis is restricted to inbound orbits where the magnetic field is within 30 degrees of horizontal. MAVEN sampled the sub solar region in May 2015 and again in May 2017, in near northern spring equinoctial conditions. Solar activity was higher and the spacecraft sampled altitudes down to 120 km in 2015, compared to 160 km in 2017. We find that between 160 and 200 km the Maven electron temperatures are in thermal equilibrium, in the sub solar region, on field lines inclined less than 30 degrees to the horizontal. Above 200km the data suggest that heating from other sources, such as wave heating are significant. Below 160 km some of the discrepancy comes from measurement limitations. This is because the MAVEN instrument cannot resolve the lowest electron temperatures, and because some cooling rates scale as the difference between the electron and neutral temperatures.

  9. Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

    DOE PAGES

    Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Franklin, Lashounda; ...

    2016-10-11

    Here, we present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses,more » and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from C to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 6 0.02 eV. We thor-oughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accu-rately properties of materials, provides a confirmation of the capability of DFT to describe accu-rately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.« less

  10. Electron energy distribution function, effective electron temperature, and dust charge in the temporal afterglow of a plasma

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Denysenko, I. B.; Azarenkov, N. A.; Kersten, H.

    2016-05-15

    Analytical expressions describing the variation of electron energy distribution function (EEDF) in an afterglow of a plasma are obtained. Especially, the case when the electron energy loss is mainly due to momentum-transfer electron-neutral collisions is considered. The study is carried out for different EEDFs in the steady state, including Maxwellian and Druyvesteyn distributions. The analytical results are not only obtained for the case when the rate for momentum-transfer electron-neutral collisions is independent on electron energy but also for the case when the collisions are a power function of electron energy. Using analytical expressions for the EEDF, the effective electron temperaturemore » and charge of the dust particles, which are assumed to be present in plasma, are calculated for different afterglow durations. An analytical expression for the rate describing collection of electrons by dust particles for the case when the rate for momentum-transfer electron-neutral collisions is independent on electron energy is also derived. The EEDF profile and, as a result, the effective electron temperature and dust charge are sufficiently different in the cases when the rate for momentum-transfer electron-neutral collisions is independent on electron energy and when the rate is a power function of electron energy.« less

  11. Paediatric electronic infusion calculator: An intervention to eliminate infusion errors in paediatric critical care.

    PubMed

    Venkataraman, Aishwarya; Siu, Emily; Sadasivam, Kalaimaran

    2016-11-01

    Medication errors, including infusion prescription errors are a major public health concern, especially in paediatric patients. There is some evidence that electronic or web-based calculators could minimise these errors. To evaluate the impact of an electronic infusion calculator on the frequency of infusion errors in the Paediatric Critical Care Unit of The Royal London Hospital, London, United Kingdom. We devised an electronic infusion calculator that calculates the appropriate concentration, rate and dose for the selected medication based on the recorded weight and age of the child and then prints into a valid prescription chart. Electronic infusion calculator was implemented from April 2015 in Paediatric Critical Care Unit. A prospective study, five months before and five months after implementation of electronic infusion calculator, was conducted. Data on the following variables were collected onto a proforma: medication dose, infusion rate, volume, concentration, diluent, legibility, and missing or incorrect patient details. A total of 132 handwritten prescriptions were reviewed prior to electronic infusion calculator implementation and 119 electronic infusion calculator prescriptions were reviewed after electronic infusion calculator implementation. Handwritten prescriptions had higher error rate (32.6%) as compared to electronic infusion calculator prescriptions (<1%) with a p  < 0.001. Electronic infusion calculator prescriptions had no errors on dose, volume and rate calculation as compared to handwritten prescriptions, hence warranting very few pharmacy interventions. Use of electronic infusion calculator for infusion prescription significantly reduced the total number of infusion prescribing errors in Paediatric Critical Care Unit and has enabled more efficient use of medical and pharmacy time resources.

  12. Electronic Ambient-Temperature Recorder

    NASA Technical Reports Server (NTRS)

    Russell, Larry; Barrows, William

    1995-01-01

    Electronic temperature-recording unit stores data in internal memory for later readout. Records temperatures from minus 40 degrees to plus 60 degrees C at intervals ranging from 1.875 to 15 minutes. With all four data channels operating at 1.875-minute intervals, recorder stores at least 10 days' data. For only one channel at 15-minute intervals, capacity extends to up to 342 days' data. Developed for recording temperatures of instruments and life-science experiments on satellites, space shuttle, and high-altitude aircraft. Adaptable to such terrestrial uses as recording temperatures of perishable goods during transportation and of other systems or processes over long times. Can be placed directly in environment to monitor.

  13. Dose calculation for electron therapy using an improved LBR method.

    PubMed

    Gebreamlak, Wondesen T; Tedeschi, David J; Alkhatib, Hassaan A

    2013-07-01

    To calculate the percentage depth dose (PDD) of any irregularly shaped electron beam using a modified lateral build-up ratio (LBR) method. Percentage depth dose curves were measured using 6, 9, 12, and 15 MeV electron beam energies for applicator cone sizes of 6 × 6, 10 × 10, 14 × 14, and 20 × 20 cm(2). Circular cutouts for each cone were prepared from 2.0 cm diameter to the maximum possible size for each cone. In addition, three irregular cutouts were prepared. The LBR for each circular cutout was calculated from the measured PDD curve using the open field of the 14 × 14 cm(2) cone as the reference field. Using the LBR values and the radius of the circular cutouts, the corresponding lateral spread parameter [σR(z)] of the electron shower was calculated. Unlike the commonly accepted assumption that σR(z) is independent of cutout size, it is shown that its value increases linearly with circular cutout size (R). Using this characteristic of the lateral spread parameter, the PDD curves of irregularly shaped cutouts were calculated. Finally, the calculated PDD curves were compared with measured PDD curves. In this research, it is shown that the lateral spread parameter σR(z) increases with cutout size. For radii of circular cutout sizes up to the equilibrium range of the electron beam, the increase of σR(z) with the cutout size is linear. The percentage difference of the calculated PDD curve from the measured PDD data for irregularly shaped cutouts was under 1.0% in the region between the surface and therapeutic range of the electron beam. Similar results were obtained for four electron beam energies (6, 9, 12, and 15 MeV).

  14. First-principles calculation of electronic and optical properties of graphene like ZnO (G-ZnO)

    NASA Astrophysics Data System (ADS)

    Farooq, Rabia; Mahmood, Tariq; Anwar, Abdul Waheed; Abbasi, Ghadah Niaz

    2016-02-01

    Semiconductor metal oxides are favorable for their exotic properties like wide band gap, transparency, enhanced charge mobility, and strong luminescence at room temperature. These properties have put metal oxides under limelight, especially ZnO has earned a renowned position in emanate industry for transparent electrodes, electronics, super-capacitors, photo-voltaic cells, gas-sensors, and many more. ZnO is not only environmental friendly but also a highly stable and cheap photo catalytic source naturally available in high abundance. First principles calculation is performed to study optoelectronic properties of ZnO. Geometry optimization of graphene like ZnO (G-ZnO) is preformed using generalized gradient approximation along with hybrid functional (GGA-PBE and GGA-PBE + U) to calculate various structural and electronic parameters of G-ZnO. Employing Hubbard (U) parameter improved band gap and c/a ratio calculation as 1.245 eV and 1.613 respectively; also dielectric constant is calculated as 4.58 (U = 15 eV) which is in accordance with the available experimental data.

  15. Comparison of primary zone combustor liner wall temperatures with calculated predictions

    NASA Technical Reports Server (NTRS)

    Norgren, C. T.

    1973-01-01

    Calculated liner temperatures based on a steady-state radiative and convective heat balance at the liner wall were compared with experimental values. Calculated liner temperatures were approximately 8 percent higher than experimental values. A radiometer was used to experimentally determine values of flame temperature and flame emissivity. Film cooling effectiveness was calculated from an empirical turbulent mixing expression assuming a turbulent mixing level of 2 percent. Liner wall temperatures were measured in a rectangular combustor segment 6 by 12 in. and tested at pressures up to 26.7 atm and inlet temperatures up to 922 K.

  16. Spectral Quadrature method for accurate O ( N ) electronic structure calculations of metals and insulators

    DOE PAGES

    Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E.

    2015-12-02

    We present the Clenshaw–Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw–Curtis quadrature rules. This technique is identically applicable to both insulating and metallic systems, and in conjunction with local reformulation of the electrostatics, enables the O(N) evaluation of the electronic density, energy, and atomic forces. The SQ approach also permits infinite-cell calculations without recourse to Brillouin zone integration or large supercells. We employ a finite difference representation in order tomore » exploit the locality of electronic interactions in real space, enable systematic convergence, and facilitate large-scale parallel implementation. In particular, we derive expressions for the electronic density, total energy, and atomic forces that can be evaluated in O(N) operations. We demonstrate the systematic convergence of energies and forces with respect to quadrature order as well as truncation radius to the exact diagonalization result. In addition, we show convergence with respect to mesh size to established O(N 3) planewave results. In conclusion, we establish the efficiency of the proposed approach for high temperature calculations and discuss its particular suitability for large-scale parallel computation.« less

  17. The Conference on High Temperature Electronics

    NASA Technical Reports Server (NTRS)

    Hamilton, D. J.; Mccormick, J. B.; Kerwin, W. J.; Narud, J. A.

    1981-01-01

    The status of and directions for high temperature electronics research and development were evaluated. Major objectives were to (1) identify common user needs; (2) put into perspective the directions for future work; and (3) address the problem of bringing to practical fruition the results of these efforts. More than half of the presentations dealt with materials and devices, rather than circuits and systems. Conference session titles and an example of a paper presented in each session are (1) User requirements: High temperature electronics applications in space explorations; (2) Devices: Passive components for high temperature operation; (3) Circuits and systems: Process characteristics and design methods for a 300 degree QUAD or AMP; and (4) Packaging: Presently available energy supply for high temperature environment.

  18. The Conference on High Temperature Electronics

    NASA Astrophysics Data System (ADS)

    Hamilton, D. J.; McCormick, J. B.; Kerwin, W. J.; Narud, J. A.

    The status of and directions for high temperature electronics research and development were evaluated. Major objectives were to (1) identify common user needs; (2) put into perspective the directions for future work; and (3) address the problem of bringing to practical fruition the results of these efforts. More than half of the presentations dealt with materials and devices, rather than circuits and systems. Conference session titles and an example of a paper presented in each session are (1) User requirements: High temperature electronics applications in space explorations; (2) Devices: Passive components for high temperature operation; (3) Circuits and systems: Process characteristics and design methods for a 300 degree QUAD or AMP; and (4) Packaging: Presently available energy supply for high temperature environment.

  19. Quantum Calculations of Electron Tunneling in Respiratory Complex III.

    PubMed

    Hagras, Muhammad A; Hayashi, Tomoyuki; Stuchebrukhov, Alexei A

    2015-11-19

    The most detailed and comprehensive to date study of electron transfer reactions in the respiratory complex III of aerobic cells, also known as bc1 complex, is reported. In the framework of the tunneling current theory, electron tunneling rates and atomistic tunneling pathways between different redox centers were investigated for all electron transfer reactions comprising different stages of the proton-motive Q-cycle. The calculations reveal that complex III is a smart nanomachine, which under certain conditions undergoes conformational changes gating electron transfer, or channeling electrons to specific pathways. One-electron tunneling approximation was adopted in the tunneling calculations, which were performed using hybrid Broken-Symmetry (BS) unrestricted DFT/ZINDO levels of theory. The tunneling orbitals were determined using an exact biorthogonalization scheme that uniquely separates pairs of tunneling orbitals with small overlaps out of the remaining Franck-Condon orbitals with significant overlap. Electron transfer rates in different redox pairs show exponential distance dependence, in agreement with the reported experimental data; some reactions involve coupled proton transfer. Proper treatment of a concerted two-electron bifurcated tunneling reaction at the Q(o) site is given.

  20. Temperature Dependent Electron Transport Properties of Gold Nanoparticles and Composites: Scanning Tunneling Spectroscopy Investigations.

    PubMed

    Patil, Sumati; Datar, Suwarna; Dharmadhikari, C V

    2018-03-01

    Scanning tunneling spectroscopy (STS) is used for investigating variations in electronic properties of gold nanoparticles (AuNPs) and its composite with urethane-methacrylate comb polymer (UMCP) as function of temperature. Films are prepared by drop casting AuNPs and UMCP in desired manner on silicon substrates. Samples are further analyzed for morphology under scanning electron microscopy (SEM) and atomic force microscopy (AFM). STS measurements performed in temperature range of 33 °C to 142 °C show systematic variation in current versus voltage (I-V) curves, exhibiting semiconducting to metallic transition/Schottky behavior for different samples, depending upon preparation method and as function of temperature. During current versus time (I-t) measurement for AuNPs, random telegraphic noise is observed at room temperature. Random switching of tunneling current between two discrete levels is observed for this sample. Power spectra derived from I-t show 1/f2 dependence. Statistical analysis of fluctuations shows exponential behavior with time width τ ≈ 7 ms. Local density of states (LDOS) plots derived from I-V curves of each sample show systematic shift in valance/conduction band edge towards/away from Fermi level, with respect to increase in temperature. Schottky emission is best fitted electron emission mechanism for all samples over certain range of bias voltage. Schottky plots are used to calculate barrier heights and temperature dependent measurements helped in measuring activation energies for electron transport in all samples.

  1. Improved electron collisional line broadening for low-temperature ions and neutrals in plasma modeling

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Johns, H. M.; Kilcrease, D. P.; Colgan, J.

    In this study, electron collisional broadening of observed spectral lines depends on plasma electron temperature and density. Including this effect in models of measured spectra is necessary to determine plasma conditions; however, computational limits make accurate line broadening treatments difficult to implement in large-scale plasma modeling efforts. In this paper, we report on improvements to the treatment of electron collisional line broadening and illustrate this with calculations using the Los Alamos ATOMIC code. We implement the Dimitrijevic and Konjevic modified semi-empirical model Dimitrijevic and Konjevic (1986 Astron. and Astrophy. 163 297 and 1987 Astron. Astrophys. 172 345), which we amendmore » by employing oscillator strengths from Hartree–Fock calculations. This line broadening model applies to near-neutral plasmas with electron temperatures of Te ~ 1 eV and electron densities of N e ~10 17 cm -3. We evaluate the D.K.-inspired model against the previous hydrogenic approach in ATOMIC through comparison to NIST-rated measurements for selected neutral and singly-ionized Ca, O, Fe, and Sn lines using both fine-structure and configuration-averaged oscillator strengths. The new D.K.-inspired model is significantly more accurate than the previous hydrogenic model and we find the use of configuration-averaged oscillator strengths a good approximation for applications such as LIBS (laser induced breakdown spectroscopy), for which we demonstrate the use of the D.K.-inspired model.« less

  2. Improved electron collisional line broadening for low-temperature ions and neutrals in plasma modeling

    DOE PAGES

    Johns, H. M.; Kilcrease, D. P.; Colgan, J.; ...

    2015-09-29

    In this study, electron collisional broadening of observed spectral lines depends on plasma electron temperature and density. Including this effect in models of measured spectra is necessary to determine plasma conditions; however, computational limits make accurate line broadening treatments difficult to implement in large-scale plasma modeling efforts. In this paper, we report on improvements to the treatment of electron collisional line broadening and illustrate this with calculations using the Los Alamos ATOMIC code. We implement the Dimitrijevic and Konjevic modified semi-empirical model Dimitrijevic and Konjevic (1986 Astron. and Astrophy. 163 297 and 1987 Astron. Astrophys. 172 345), which we amendmore » by employing oscillator strengths from Hartree–Fock calculations. This line broadening model applies to near-neutral plasmas with electron temperatures of Te ~ 1 eV and electron densities of N e ~10 17 cm -3. We evaluate the D.K.-inspired model against the previous hydrogenic approach in ATOMIC through comparison to NIST-rated measurements for selected neutral and singly-ionized Ca, O, Fe, and Sn lines using both fine-structure and configuration-averaged oscillator strengths. The new D.K.-inspired model is significantly more accurate than the previous hydrogenic model and we find the use of configuration-averaged oscillator strengths a good approximation for applications such as LIBS (laser induced breakdown spectroscopy), for which we demonstrate the use of the D.K.-inspired model.« less

  3. Temperature Dependence of the Spin-Hall Conductivity of a Two-Dimensional Impure Rashba Electron Gas in the Presence of Electron-Phonon and Electron-Electron Interactions

    NASA Astrophysics Data System (ADS)

    Yavari, H.; Mokhtari, M.; Bayervand, A.

    2015-03-01

    Based on Kubo's linear response formalism, temperature dependence of the spin-Hall conductivity of a two-dimensional impure (magnetic and nonmagnetic impurities) Rashba electron gas in the presence of electron-electron and electron-phonon interactions is analyzed theoretically. We will show that the temperature dependence of the spin-Hall conductivity is determined by the relaxation rates due to these interactions. At low temperature, the elastic lifetimes ( and are determined by magnetic and nonmagnetic impurity concentrations which are independent of the temperature, while the inelastic lifetimes ( and related to the electron-electron and electron-phonon interactions, decrease when the temperature increases. We will also show that since the spin-Hall conductivity is sensitive to temperature, we can distinguish the intrinsic and extrinsic contributions.

  4. Structural, electronic, elastic, thermoelectric and thermodynamic properties of the NbMSb half heusler (M=Fe, Ru, Os) compounds with first principle calculations

    NASA Astrophysics Data System (ADS)

    Abid, O. Miloud; Menouer, S.; Yakoubi, A.; Khachai, H.; Omran, S. Bin; Murtaza, G.; Prakash, Deo; Khenata, R.; Verma, K. D.

    2016-05-01

    The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb (M = Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized augmented plane wave (FP-LAPW) plus local orbital (lo) method, based on the density functional theory (DFT) was employed for the present study. The equilibrium lattice parameter results are in good compliance with the available experimental measurements. The electronic band structure and Boltzmann transport calculations indicated a narrow indirect energy band gap for the compound having electronic structure favorable for thermoelectric performance as well as with substantial thermopowers at temperature ranges from 300 K to 800 K. Furthermore, good potential for thermoelectric performance (thermopower S ≥ 500 μeV) was found at higher temperature. In addition, the analysis of the charge density, partial and total densities of states (DOS) of three compounds demonstrate their semiconducting, ionic and covalent characters. Conversely, the calculated values of the Poisson's ratio and the B/G ratio indicate their ductile makeup. The thermal properties of the compounds were calculated by quasi-harmonic Debye model as implemented in the GIBBS code.

  5. Calculation of ground state rotational populations for kinetic gas homonuclear diatomic molecules including electron-impact excitation and wall collisions.

    PubMed

    Farley, David R

    2010-09-07

    A model has been developed to calculate the ground state rotational populations of homonuclear diatomic molecules in kinetic gases, including the effects of electron-impact excitation, wall collisions, and gas feed rate. The equations are exact within the accuracy of the cross sections used and of the assumed equilibrating effect of wall collisions. It is found that the inflow of feed gas and equilibrating wall collisions can significantly affect the rotational distribution in competition with nonequilibrating electron-impact effects. The resulting steady-state rotational distributions are generally Boltzmann for N≥3, with a rotational temperature between the wall and feed gas temperatures. The N=0,1,2 rotational level populations depend sensitively on the relative rates of electron-impact excitation versus wall collision and gas feed rates.

  6. Electron density and electron temperature measurement in a bi-Maxwellian electron distribution using a derivative method of Langmuir probes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Choi, Ikjin; Chung, ChinWook; Youn Moon, Se

    2013-08-15

    In plasma diagnostics with a single Langmuir probe, the electron temperature T{sub e} is usually obtained from the slope of the logarithm of the electron current or from the electron energy probability functions of current (I)-voltage (V) curve. Recently, Chen [F. F. Chen, Phys. Plasmas 8, 3029 (2001)] suggested a derivative analysis method to obtain T{sub e} by the ratio between the probe current and the derivative of the probe current at a plasma potential where the ion current becomes zero. Based on this method, electron temperatures and electron densities were measured and compared with those from the electron energymore » distribution function (EEDF) measurement in Maxwellian and bi-Maxwellian electron distribution conditions. In a bi-Maxwellian electron distribution, we found the electron temperature T{sub e} obtained from the method is always lower than the effective temperatures T{sub eff} derived from EEDFs. The theoretical analysis for this is presented.« less

  7. Wide-Temperature Electronics for Thermal Control of Nanosats

    NASA Technical Reports Server (NTRS)

    Dickman, John Ellis; Gerber, Scott

    2000-01-01

    This document represents a presentation which examines the wide and low-temperature electronics required for NanoSatellites. In the past, larger spacecraft used Radioisotope Heating Units (RHU's). The advantage of the use of these electronics is that they could eliminate or reduce the requirement for RHU's, reduce system weight and simplify spacecraft design by eliminating containment/support structures for RHU's. The Glenn Research Center's Wide/Low Temperature Power Electronics Program supports the development of power systems capable of reliable, efficient operation over wide and low temperature ranges. Included charts review the successes and failures of various electronic devices, the IRF541 HEXFET, The NE76118n-Channel GaAS MESFET, the Lithium Carbon Monofluoride Primary Battery, and a COTS DC-DC converter. The preliminary result of wide/low temperature testing of CTS and custom parts and power circuit indicate that through careful selection of components and technologies it is possible to design and build power circuits which operate from room temperature to near 100K.

  8. Explicitly-correlated Gaussian geminals in electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Szalewicz, Krzysztof; Jeziorski, Bogumił

    2010-11-01

    Explicitly correlated functions have been used since 1929, but initially only for two-electron systems. In 1960, Boys and Singer showed that if the correlating factor is of Gaussian form, many-electron integrals can be computed for general molecules. The capability of explicitly correlated Gaussian (ECG) functions to accurately describe many-electron atoms and molecules was demonstrated only in the early 1980s when Monkhorst, Zabolitzky and the present authors cast the many-body perturbation theory (MBPT) and coupled cluster (CC) equations as a system of integro-differential equations and developed techniques of solving these equations with two-electron ECG functions (Gaussian-type geminals, GTG). This work brought a new accuracy standard to MBPT/CC calculations. In 1985, Kutzelnigg suggested that the linear r 12 correlating factor can also be employed if n-electron integrals, n > 2, are factorised with the resolution of identity. Later, this factor was replaced by more general functions f (r 12), most often by ? , usually represented as linear combinations of Gaussian functions which makes the resulting approach (called F12) a special case of the original GTG expansion. The current state-of-art is that, for few-electron molecules, ECGs provide more accurate results than any other basis available, but for larger systems the F12 approach is the method of choice, giving significant improvements over orbital calculations.

  9. 500 C Electronic Packaging and Dielectric Materials for High Temperature Applications

    NASA Technical Reports Server (NTRS)

    Chen, Liang-yu; Neudeck, Philip G.; Spry, David J.; Beheim, Glenn M.; Hunter, Gary W.

    2016-01-01

    High-temperature environment operable sensors and electronics are required for exploring the inner solar planets and distributed control of next generation aeronautical engines. Various silicon carbide (SiC) high temperature sensors, actuators, and electronics have been demonstrated at and above 500C. A compatible packaging system is essential for long-term testing and application of high temperature electronics and sensors. High temperature passive components are also necessary for high temperature electronic systems. This talk will discuss ceramic packaging systems developed for high temperature electronics, and related testing results of SiC circuits at 500C and silicon-on-insulator (SOI) integrated circuits at temperatures beyond commercial limit facilitated by these high temperature packaging technologies. Dielectric materials for high temperature multilayers capacitors will also be discussed. High-temperature environment operable sensors and electronics are required for probing the inner solar planets and distributed control of next generation aeronautical engines. Various silicon carbide (SiC) high temperature sensors, actuators, and electronics have been demonstrated at and above 500C. A compatible packaging system is essential for long-term testing and eventual applications of high temperature electronics and sensors. High temperature passive components are also necessary for high temperature electronic systems. This talk will discuss ceramic packaging systems developed for high electronics and related testing results of SiC circuits at 500C and silicon-on-insulator (SOI) integrated circuits at temperatures beyond commercial limit facilitated by high temperature packaging technologies. Dielectric materials for high temperature multilayers capacitors will also be discussed.

  10. Online plasma calculator

    NASA Astrophysics Data System (ADS)

    Wisniewski, H.; Gourdain, P.-A.

    2017-10-01

    APOLLO is an online, Linux based plasma calculator. Users can input variables that correspond to their specific plasma, such as ion and electron densities, temperatures, and external magnetic fields. The system is based on a webserver where a FastCGI protocol computes key plasma parameters including frequencies, lengths, velocities, and dimensionless numbers. FastCGI was chosen to overcome security problems caused by JAVA-based plugins. The FastCGI also speeds up calculations over PHP based systems. APOLLO is built upon the WT library, which turns any web browser into a versatile, fast graphic user interface. All values with units are expressed in SI units except temperature, which is in electron-volts. SI units were chosen over cgs units because of the gradual shift to using SI units within the plasma community. APOLLO is intended to be a fast calculator that also provides the user with the proper equations used to calculate the plasma parameters. This system is intended to be used by undergraduates taking plasma courses as well as graduate students and researchers who need a quick reference calculation.

  11. Ion and electron temperatures in the topside ionosphere

    NASA Technical Reports Server (NTRS)

    Munninghoff, D. E.

    1979-01-01

    Experimental and theoretical ion and electron temperatures in the topside ionosphere were investigated. Experimental results came from an analysis of incoherent scatter data taken at Arecibo, Puerto Rico. Consideration of the energy balance equations gave the theoretical ion and electron temperatures.

  12. Temperature dependence of dissociative electron attachment to bromo-chlorotoluene isomers: Competition between detachment of Cl- and Br-

    NASA Astrophysics Data System (ADS)

    Mahmoodi-Darian, Masoomeh; Huber, Stefan E.; Mauracher, Andreas; Probst, Michael; Denifl, Stephan; Scheier, Paul; Märk, Tilmann D.

    2018-02-01

    Dissociative electron attachment to three isomers of bromo-chlorotoluene was investigated in the electron energy range from 0 to 2 eV for gas temperatures in the range of 392-520 K using a crossed electron-molecular beam apparatus with a temperature regulated effusive molecular beam source. For all three molecules, both Cl- and Br- are formed. The ion yields of both halogenides show a pronounced temperature effect. In the case of Cl- and Br-, the influence of the gas temperature can be observed at the threshold peak close to 0 eV. The population of molecules that have some of their out-of-plane modes excited varies strongly in the temperature range investigated, indicating that such vibrations might play a role in the energy transfer towards bond breaking. Potential energy curves for the abstraction of Cl- and Br- were calculated and extrapolated into the metastable domain. The barriers in the diabatic curves approximated in this way agree well with the ones derived from the temperature dependence observed in the experiments.

  13. Electronic structure of PPP@ZnO from all-electron quasiarticle calculations

    NASA Astrophysics Data System (ADS)

    Höffling, Benjamin; Nabok, Dimitri; Draxl, Claudia; Condensed Matter Theory Group, Humboldt University Berlin Team

    We investigate the electronic properties of poly(para-phenylene) (PPP) adsorbed on the non-polar (001) surface of rocksalt (rs) ZnO using all-electron density functional theory (DFT) as well as quasiparticle (QP) calculations within the GW approach. A particular focus is put on the electronic band discontinuities at the interface, where we investigate the impact of quantum confinement, molecular polarization, and charge rearrangement. For our prototypical system, PPP@ZnO, we find a type-I heterostructure. Comparison of the band offsets derived from a QP-treatment of the hybrid system with predictions based on mesoscopic methods, like the Shockley-Anderson model or alignment via the electrostatic potential, reveals the inadequacy of these simple approaches for the prediction of the electronic structure of such inorganic/organic heterosystems. Finally, we explore the optical excitations of the interface compared to the features of the pristine components and discuss the methodological implications for the ab-initio treatment of interface electronics.

  14. Electronic structure and magnetic properties of Pr-Co intermetallics: ab initio FP-LAPW calculations and correlation with experiments

    NASA Astrophysics Data System (ADS)

    Bakkari, Karim; Fersi, Riadh; Kebir Hlil, El; Bessais, Lotfi; Thabet Mliki, Najeh

    2018-03-01

    First-principle calculations combining density functional theory and the full-potential linearized augmented plane wave (FP-LAPW) method are performed to investigate the electronic and magnetic structure of Pr2Co7 in its two polymorphic forms, (2:7 H) and (2:7 R), for the first time. This type of calculation was also performed for PrCo5 and PrCo2 intermetallics. We have computed the valence density of states separately for spin-up and spin-down states in order to investigate the electronic band structure. This is governed by the strong contribution of the partial DOS of 3d-Co bands compared to the partial DOS of the 4f-Pr bands. Such a high ferromagnetic state is discussed in terms of the strong spin polarization observed in the total DOS. The magnetic moments carried by the Co and Pr atoms located in several sites for all compounds are computed. These results mainly indicate that cobalt atoms make a dominant contribution to the magnetic moments. The notable difference in the atomic moments of Pr and Co atoms between different structural slabs is explained in terms of the magnetic characteristics of the PrCo2 and PrCo5 compounds and the local chemical environments of the Pr and Co atoms in different structural slabs of Pr2Co7. From spin-polarized calculations we have simulated the 3d and 4f band population to estimate the local magnetic moments. These results are in accordance with the magnetic moments calculated using the FP-LAPW method. In addition, the exchange interactions J ij are calculated and used as input for M(T) simulations. Involving the data obtained from the electronic structure calculations, the appropriate Padé Table is applied to simulate the magnetization M(T) and to estimate the mean-field Curie temperature. We report a fairly good agreement between the ab initio calculation of magnetization and Curie temperature with the experimental data.

  15. Calculation of exchange integrals and Curie temperature for La-substituted barium hexaferrites.

    PubMed

    Wu, Chuanjian; Yu, Zhong; Sun, Ke; Nie, Jinlan; Guo, Rongdi; Liu, Hai; Jiang, Xiaona; Lan, Zhongwen

    2016-10-31

    As the macro behavior of the strength of exchange interaction, state of the art of Curie temperature T c , which is directly proportional to the exchange integrals, makes sense to the high-frequency and high-reliability microwave devices. Challenge remains as finding a quantitative way to reveal the relationship between the Curie temperature and the exchange integrals for doped barium hexaferrites. Here in this report, for La-substituted barium hexaferrites, the electronic structure has been determined by the density functional theory (DFT) and generalized gradient approximation (GGA). By means of the comparison between the ground and relative state, thirteen exchange integrals have been calculated as a function of the effective value U eff . Furthermore, based on the Heisenberg model, the molecular field approximation (MFA) and random phase approximation (RPA), which provide an upper and lower bound of the Curie temperature T c , have been adopted to deduce the Curie temperature T c . In addition, the Curie temperature T c derived from the MFA are coincided well with the experimental data. Finally, the strength of superexchange interaction mainly depends on 2b-4f 1 , 4f 2 -12k, 2a-4f 1 , and 4f 1 -12k interactions.

  16. Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2

    NASA Astrophysics Data System (ADS)

    Muhammad, Nisar; Khan, Afzal; Haidar Khan, Shah; Sajjaj Siraj, Muhammad; Shah, Syed Sarmad Ali; Murtaza, Ghulam

    2017-09-01

    Structural, electronic and optical properties of lithium yttrium oxide (LiYO2) are investigated using density functional theory (DFT). These calculations are based on full potential linearized augmented plane wave (FP-LAPW) method implemented by WIEN2k. The generalized gradient approximation (GGA) is used as an exchange correlation potential with Perdew-Burk-Ernzerhof (PBE) and Engel-Vosko (EV) as exchange correlation functional. The structural properties are calculated with PBE-GGA as it gives the equilibrium lattice constants very close to the experimental values. While, the band structure and optical properties are calculated with EV-GGA obtain much closer results to their experimental values. Our calculations confirm LiYO2 as large indirect band gap semiconductor having band gap of 5.23 eV exhibiting the characteristics of ultrawide band gap materials showing the properties like higher critical breakdown field, higher temperature operation and higher radiation tolerance. In this article, we report the density of states (DOS) in terms of contribution from s, p, and d-states of the constituent atoms, the band structure, the electronic structure, and the frequency-dependent optical properties of LiYO2. The optical properties presented in this article reveal LiYO2 a suitable candidate for the field of optoelectronic and optical devices.

  17. Electronics for Low Temperature Space Exploration Missions

    NASA Technical Reports Server (NTRS)

    Patterson, Richard L.; Hammoud, Ahmad; Elbuluk, Malik

    2007-01-01

    Exploration missions to outer planets and deep space require spacecraft, probes, and on-board data and communication systems to operate reliably and efficiently under severe harsh conditions. On-board electronics, in particular those in direct exposures to the space environment without any shielding or protection, will encounter extreme low temperature and thermal cycling in their service cycle in most of NASA s upcoming exploration missions. For example, Venus atmosphere, Jupiter atmosphere, Moon surface, Pluto orbiter, Mars, comets, Titan, Europa, and James Webb Space Telescope all involve low-temperature surroundings. Therefore, electronics for space exploration missions need to be designed for operation under such environmental conditions. There are ongoing efforts at the NASA Glenn Research Center (GRC) to establish a database on the operation and reliability of electronic devices and circuits under extreme temperature operation for space applications. This work is being performed under the Extreme Temperature Electronics Program with collaboration and support of the NASA Electronic Parts and Packaging (NEPP) Program. The results of these investigations will be used to establish safe operating areas and to identify degradation and failure modes, and the information will be disseminated to mission planners and system designers for use as tools for proper part selection and in risk mitigation. An overview of this program along with experimental data will be presented.

  18. MAVEN observations of electron temperatures in the dayside ionosphere at Mars

    NASA Astrophysics Data System (ADS)

    Sakai, S.; Cravens, T.; Andersson, L.; Fowler, C. M.; Thiemann, E.; Eparvier, F. G.; Bougher, S. W.; Rahmati, A.; Reedy, N. L.; Mitchell, D. L.; Mazelle, C. X.; Mahaffy, P. R.; Jakosky, B. M.

    2016-12-01

    The Mars Atmosphere and Volatile EvolutioN (MAVEN) have observed the ionospheric electron temperature at Mars since November 2014. The only in-situ measurements of plasma temperatures were provided by the two Viking landers in 1976 before the MAVEN mission. The ionospheric electron temperatures are particularly important for determining the neutral escape rate from the atmosphere of Mars. We have investigated the electron temperatures on the dayside ionosphere using the Langmuir Probe and Waves instrument onboard MAVEN. The temperatures are studied in two regions of (1) the crustal magnetic field and (2) the solar wind/induced (or draped) magnetic field. We also focused on how temperatures vary with solar zenith angle (SZA) and the solar extreme ultraviolet (EUV) irradiances. The electron temperatures did not vary much due to the SZA variation, but increased when the solar EUV irradiances are high. This means the ionospheric temperatures are sensitive to the solar activity. Furthermore, we investigated the correlation of electron temperatures against magnetic field configurations under the same EUV irradiances. The electron temperatures in the crustal region were lower than those in the draped region. One possible explanation is that the energy input from high altitude, which is related to the tail and solar wind electrons, might control the temperatures in the draped region. Vertical heat conductance in the draped region could also affect the electron temperatures (with a greater effect in the draped region), so that electrons cooled at low altitude tend to transport to high altitude. However, the electron heating is more local in the draped region, and the electrons would be heated efficiently. Therefore, the electron temperatures in the draped region were higher than those in the crustal region. It is implied that the rate of atmospheric escape, which is attributed to photochemical escape, depends on the topology of the magnetic fields.

  19. Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

    2017-12-01

    We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

  20. Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians.

    PubMed

    Stanke, Monika; Palikot, Ewa; Kȩdziera, Dariusz; Adamowicz, Ludwik

    2016-12-14

    An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is derived and implemented. The algorithm is tested in calculations concerning the H 2 molecule. It is also applied in calculations for LiH and H 3 + molecular systems. The implementation completes our work on the leading relativistic correction for ECGs and paves the way for very accurate ECG calculations of ground and excited potential energy surfaces (PESs) of small molecules with two and more nuclei and two and more electrons, such as HeH - , H 3 + , HeH 2 + , and LiH 2 + . The PESs will be used to determine rovibrational spectra of the systems.

  1. Simplified calculation procedure of a latent heat reservoir for stabilizing the temperature of electronic devices

    NASA Astrophysics Data System (ADS)

    Witzman, S.; Shitzer, A.; Zvirin, Y.

    A simple mathematical algorithm which facilitates the design of a latent heat reservoir for stabilizing the temperature of an inflight electronic device is developed, and the behavior of paraffin wax in a heat storage capacitor is experimentally studied. The results show that in the solidification stage the heat transfer coefficient h is smaller than 35 W/sq m - C and decreases with time. During the melting process, natural convection could significantly increase h on the internal side and thereby reduce the time required to melt the section compared to the conduction process alone. Values of h up to 60 W/sq m - C can be achieved. The correlation between experimental and theoretical results is good.

  2. Structural, electronic, magnetic and thermodynamic properties of Ni1-xTixO alloys an ab initio calculation and Monte Carlo study

    NASA Astrophysics Data System (ADS)

    Klaa, K.; Labidi, S.; Masrour, R.; Jabar, A.; Labidi, M.; Amara, A.; Drici, A.; Hlil, E. K.; Ellouze, M.

    2018-06-01

    Structural, electronic, magnetic and thermodynamic main features for Ni1-xTixO ternary alloys in rock-salt structure with Ti content in the range ? were studied using the full potential Linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential was calculated by the generalized gradient approximation. The analysis of the electronic density of states curves allowed the computation of the magnetic moments which are considered to lie along (010) axes. The thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing ? as well as the phase diagram. In addition, the Monte Carlo simulations have been exploited to calculate the transition temperature and magnetic coercive field in the alloy.

  3. Calculating Strain Relief in Electronic-Component Leads

    NASA Technical Reports Server (NTRS)

    Snytsheuvel, H.

    1985-01-01

    Stress/strain formulas applicable to design of electronic-component leads compiled in report. Such things as factors of safety and whether or not lead is likely to fall in service determined in advance. Set of formulas is simple enough to be solved on programable hand-held calculator.

  4. Electron-temperature dependence of dissociative recombination of electrons with N2/+/.N2 dimer ions

    NASA Technical Reports Server (NTRS)

    Whitaker, M.; Biondi, M. A.; Johnsen, R.

    1981-01-01

    The variation with electron temperature of the dissociative recombination of electrons with N2(+).N2 dimer ions is investigated in light of the importance of such ions in the lower ionosphere and in laser plasmas. Dissociative recombination coefficients were determined by means of a microwave afterglow mass spectrometer technique for electron temperatures from 300-5600 K and an ion and neutral temperature of 300 K. The recombination coefficient is found to be proportional to the -0.41 power of the electron temperature in this range, similar to that observed for the CO(+).CO dimer ion and consistent with the expected energy dependence for a fast dissociative process.

  5. Theoretical insights on the electron doping and Curie temperature in La-doped Sr2CrWO6.

    PubMed

    Wang, Jing; Meng, Jian; Wu, Zhijian

    2011-11-30

    The structure and electronic and magnetic properties of La(x)Sr(2-x)CrWO(6) (x = 0.0, 0.5, 1.0, 1.5, 2.0) were investigated by using the density functional theory. With the increase of La doping, the extra electrons are injected into W 5d orbitals, which makes the spin moments of W increase. In addition, the calculated Curie temperature and total magnetic moments decrease with the increase of the electron doping, in agreement with the experimental observation. This also means that the decrease of Curie temperature with the electron doping is intrinsic. Half metallic properties are obtained for x = 0.0, 0.5, 1.5, and 2.0, whereas for x = 1.0, the compound is semiconducting. Copyright © 2011 Wiley Periodicals, Inc.

  6. Electronic Components and Circuits for Extreme Temperature Environments

    NASA Technical Reports Server (NTRS)

    Patterson, Richard L.; Hammoud, Ahmad; Dickman, John E.; Gerber, Scott

    2003-01-01

    Planetary exploration missions and deep space probes require electrical power management and control systems that are capable of efficient and reliable operation in very low temperature environments. Presently, spacecraft operating in the cold environment of deep space carry a large number of radioisotope heating units in order to maintain the surrounding temperature of the on-board electronics at approximately 20 C. Electronics capable of operation at cryogenic temperatures will not only tolerate the hostile environment of deep space but also reduce system size and weight by eliminating or reducing the radioisotope heating units and their associate structures; thereby reducing system development as well as launch costs. In addition, power electronic circuits designed for operation at low temperatures are expected to result in more efficient systems than those at room temperature. This improvement results from better behavior and tolerance in the electrical and thermal properties of semiconductor and dielectric materials at low temperatures. The Low Temperature Electronics Program at the NASA Glenn Research Center focuses on research and development of electrical components, circuits, and systems suitable for applications in the aerospace environment and deep space exploration missions. Research is being conducted on devices and systems for reliable use down to cryogenic temperatures. Some of the commercial-off-the-shelf as well as developed components that are being characterized include switching devices, resistors, magnetics, and capacitors. Semiconductor devices and integrated circuits including digital-to-analog and analog-to-digital converters, DC/DC converters, operational amplifiers, and oscillators are also being investigated for potential use in low temperature applications. An overview of the NASA Glenn Research Center Low Temperature Electronic Program will be presented in this paper. A description of the low temperature test facilities along with

  7. Estimations of electron densities and temperatures in He-3 dominated plasmas. [in nuclear pumped lasers

    NASA Technical Reports Server (NTRS)

    Depaola, B. D.; Marcum, S. D.; Wrench, H. K.; Whitten, B. L.; Wells, W. E.

    1979-01-01

    It is very useful to have a method of estimation for electron temperature and electron densities in nuclear pumped plasmas because measurements of such quantities are very difficult. This paper describes a method, based on rate equation analysis of the ionized species in the plasma and the electron energy balance. In addition to the ionized species, certain neutral species must also be calculated. Examples are given for pure helium and a mixture of helium and argon. In the HeAr case, He(+), He2(+), He/2 3S/, Ar(+), Ar2(+), and excited Ar are evaluated.

  8. Distance dependence in photoinduced intramolecular electron transfer. Additional remarks and calculations

    NASA Astrophysics Data System (ADS)

    Larsson, Sven; Volosov, Andrey

    1987-12-01

    Rate constants for photoinduced intramolecular electron transfer are calculated for four of the molecules studied by Hush et al. The electronic factor is obtained in quantum chemical calculations using the CNDO/S method. The results agree reasonably well with experiments for the forward reaction. Possible reasons for the disagreement for the charge recombination process are offered.

  9. Deep Trek High Temperature Electronics Project

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bruce Ohme

    2007-07-31

    This report summarizes technical progress achieved during the cooperative research agreement between Honeywell and U.S. Department of Energy to develop high-temperature electronics. Objects of this development included Silicon-on-Insulator (SOI) wafer process development for high temperature, supporting design tools and libraries, and high temperature integrated circuit component development including FPGA, EEPROM, high-resolution A-to-D converter, and a precision amplifier.

  10. High-temperature electronics applications in space exploration

    NASA Astrophysics Data System (ADS)

    Jurgens, R. F.

    1982-05-01

    One of the most exciting applications of high-temperature electronics is related to the exploration of the planet Venus. On this planet the atmospheric temperatures range from about 170 K at elevations of 100 km to a searing 730 K near the surface. Mechanisms for exploring the atmosphere might include balloons, airplanes, surface landers, and surface-launched probes. Balloons, for example, could fly in the region from 20 (320 C at 22 bars) to 60 km (-20 C at 0.2 bar). Suitable balloon fabrics presently exclude excursions to lower altitudes; however, adequate electronic systems could survive to 325 C. Small airplanes would require more sophisticated electronics for guidance and control. Long life surface landers would most likely be developed first, as these could be used to measure long-term variations in weather. Ranging transponders would be important for ephemeris development, measurement of spin state, and studies of general relativity. Surface temperatures of 460 C and pressures of 90 bars present a challenge to the developers of such instruments. Other space applications for high-temperature electronics include transponders for the surface of Mercury, near solar drag-free orbiters, and deep atmospheric penetrators for Jupiter and Saturn. Each of these has its own particular problems with respect to instrumentation adequate to meet the desired scientific goals. This paper is primarily concerned with defining possible mission applications, the required electronic systems, and the approaches that are currently being studied for their development.

  11. High-temperature electronics applications in space exploration

    NASA Technical Reports Server (NTRS)

    Jurgens, R. F.

    1982-01-01

    One of the most exciting applications of high-temperature electronics is related to the exploration of the planet Venus. On this planet the atmospheric temperatures range from about 170 K at elevations of 100 km to a searing 730 K near the surface. Mechanisms for exploring the atmosphere might include balloons, airplanes, surface landers, and surface-launched probes. Balloons, for example, could fly in the region from 20 (320 C at 22 bars) to 60 km (-20 C at 0.2 bar). Suitable balloon fabrics presently exclude excursions to lower altitudes; however, adequate electronic systems could survive to 325 C. Small airplanes would require more sophisticated electronics for guidance and control. Long life surface landers would most likely be developed first, as these could be used to measure long-term variations in weather. Ranging transponders would be important for ephemeris development, measurement of spin state, and studies of general relativity. Surface temperatures of 460 C and pressures of 90 bars present a challenge to the developers of such instruments. Other space applications for high-temperature electronics include transponders for the surface of Mercury, near solar drag-free orbiters, and deep atmospheric penetrators for Jupiter and Saturn. Each of these has its own particular problems with respect to instrumentation adequate to meet the desired scientific goals. This paper is primarily concerned with defining possible mission applications, the required electronic systems, and the approaches that are currently being studied for their development.

  12. Comparative electron temperature measurements of Thomson scattering and electron cyclotron emission diagnostics in TCABR plasmas.

    PubMed

    Alonso, M P; Figueiredo, A C A; Borges, F O; Elizondo, J I; Galvão, R M O; Severo, J H F; Usuriaga, O C; Berni, L A; Machida, M

    2010-10-01

    We present the first simultaneous measurements of the Thomson scattering and electron cyclotron emission radiometer diagnostics performed at TCABR tokamak with Alfvén wave heating. The Thomson scattering diagnostic is an upgraded version of the one previously installed at the ISTTOK tokamak, while the electron cyclotron emission radiometer employs a heterodyne sweeping radiometer. For purely Ohmic discharges, the electron temperature measurements from both diagnostics are in good agreement. Additional Alfvén wave heating does not affect the capability of the Thomson scattering diagnostic to measure the instantaneous electron temperature, whereas measurements from the electron cyclotron emission radiometer become underestimates of the actual temperature values.

  13. Finite grid radius and thickness effects on retarding potential analyzer measured suprathermal electron density and temperature

    NASA Technical Reports Server (NTRS)

    Knudsen, William C.

    1992-01-01

    The effect of finite grid radius and thickness on the electron current measured by planar retarding potential analyzers (RPAs) is analyzed numerically. Depending on the plasma environment, the current is significantly reduced below that which is calculated using a theoretical equation derived for an idealized RPA having grids with infinite radius and vanishingly small thickness. A correction factor to the idealized theoretical equation is derived for the Pioneer Venus (PV) orbiter RPA (ORPA) for electron gasses consisting of one or more components obeying Maxwell statistics. The error in density and temperature of Maxwellian electron distributions previously derived from ORPA data using the theoretical expression for the idealized ORPA is evaluated by comparing the densities and temperatures derived from a sample of PV ORPA data using the theoretical expression with and without the correction factor.

  14. Real-time aerodynamic heating and surface temperature calculations for hypersonic flight simulation

    NASA Technical Reports Server (NTRS)

    Quinn, Robert D.; Gong, Leslie

    1990-01-01

    A real-time heating algorithm was derived and installed on the Ames Research Center Dryden Flight Research Facility real-time flight simulator. This program can calculate two- and three-dimensional stagnation point surface heating rates and surface temperatures. The two-dimensional calculations can be made with or without leading-edge sweep. In addition, upper and lower surface heating rates and surface temperatures for flat plates, wedges, and cones can be calculated. Laminar or turbulent heating can be calculated, with boundary-layer transition made a function of free-stream Reynolds number and free-stream Mach number. Real-time heating rates and surface temperatures calculated for a generic hypersonic vehicle are presented and compared with more exact values computed by a batch aeroheating program. As these comparisons show, the heating algorithm used on the flight simulator calculates surface heating rates and temperatures well within the accuracy required to evaluate flight profiles for acceptable heating trajectories.

  15. Predicting the melting temperature of ice-Ih with only electronic structure information as input.

    PubMed

    Pinnick, Eric R; Erramilli, Shyamsunder; Wang, Feng

    2012-07-07

    The melting temperature of ice-Ih was calculated with only electronic structure information as input by creating a problem-specific force field. The force field, Water model by AFM for Ice and Liquid (WAIL), was developed with the adaptive force matching (AFM) method by fitting to post-Hartree-Fock quality forces obtained in quantum mechanics∕molecular mechanics calculations. WAIL predicts the ice-Ih melting temperature to be 270 K. The model also predicts the densities of ice and water, the temperature of maximum density of water, the heat of vaporizations, and the radial distribution functions for both ice and water in good agreement with experimental measurements. The non-dissociative WAIL model is very similar to a flexible version of the popular TIP4P potential and has comparable computational cost. By customizing to problem-specific configurations with the AFM approach, the resulting model is remarkably more accurate than any variants of TIP4P for simulating ice-Ih and water in the temperature range from 253 K and 293 K under ambient pressure.

  16. Electronic and magnetic structures of Fe3O4 ferrimagnetic investigated by first principle, mean field and series expansions calculations

    NASA Astrophysics Data System (ADS)

    Masrour, R.; Hlil, E. K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O.; El Moussaoui, H.

    2015-03-01

    Self-consistent ab initio calculations, based on density functional theory (DFT) approach and using a full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Fe3O4. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Fe plans. Magnetic moment considered to lie along (010) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe-Fe in Fe3O4 are given using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of with the magnetic moments, mFe in Fe3O4 is given up to seventh order series in (1/kBT). The Néel temperature TN is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.

  17. An efficient basis set representation for calculating electrons in molecules

    DOE PAGES

    Jones, Jeremiah R.; Rouet, Francois -Henry; Lawler, Keith V.; ...

    2016-04-27

    The method of McCurdy, Baertschy, and Rescigno, is generalised to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. Themore » calculation of contracted two-electron matrix elements among orbitals requires only O( Nlog (N)) multiplication operations, not O( N 4), where N is the number of basis functions; N = n 3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionisation potentials are reported for 1- (He +, H + 2), 2- (H 2, He), 10- (CH 4), and 56-electron (C 8H 8) systems.« less

  18. Electron- and positron-impact atomic scattering calculations using propagating exterior complex scaling

    NASA Astrophysics Data System (ADS)

    Bartlett, P. L.; Stelbovics, A. T.; Rescigno, T. N.; McCurdy, C. W.

    2007-11-01

    Calculations are reported for four-body electron-helium collisions and positron-hydrogen collisions, in the S-wave model, using the time-independent propagating exterior complex scaling (PECS) method. The PECS S-wave calculations for three-body processes in electron-helium collisions compare favourably with previous convergent close-coupling (CCC) and time-dependent exterior complex scaling (ECS) calculations, and exhibit smooth cross section profiles. The PECS four-body double-excitation cross sections are significantly different from CCC calculations and highlight the need for an accurate representation of the resonant helium final-state wave functions when undertaking these calculations. Results are also presented for positron-hydrogen collisions in an S-wave model using an electron-positron potential of V12 = - (8 + (r1 - r2)2)-1/2. This model is representative of the full problem, and the results demonstrate that ECS-based methods can accurately calculate scattering, ionization and positronium formation cross sections in this three-body rearrangement collision.

  19. High-Temperature Gas Sensor Array (Electronic Nose) Demonstrated

    NASA Technical Reports Server (NTRS)

    Hunter, Gary W.

    2002-01-01

    The ability to measure emissions from aeronautic engines and in commercial applications such as automotive emission control and chemical process monitoring is a necessary first step if one is going to actively control those emissions. One single sensor will not give all the information necessary to determine the chemical composition of a high-temperature, harsh environment. Rather, an array of gas sensor arrays--in effect, a high-temperature electronic "nose"--is necessary to characterize the chemical constituents of a diverse, high-temperature environment, such as an emissions stream. The signals produced by this nose could be analyzed to determine the constituents of the emission stream. Although commercial electronic noses for near-room temperature applications exist, they often depend significantly on lower temperature materials or only one sensor type. A separate development effort necessary for a high-temperature electronic nose is being undertaken by the NASA Glenn Research Center, Case Western Reserve University, Ohio State University, and Makel Engineering, Inc. The sensors are specially designed for hightemperature environments. A first-generation high-temperature electronic nose has been demonstrated on a modified automotive engine. This nose sensor array was composed of sensors designed for hightemperature environments fabricated using microelectromechanical-systems- (MEMS-) based technology. The array included a tin-oxide-based sensor doped for nitrogen oxide (NOx) sensitivity, a SiC-based hydrocarbon (CxHy) sensor, and an oxygen sensor (O2). These sensors operate on different principles--resistor, diode, and electrochemical cell, respectively--and each sensor has very different responses to the individual gases in the environment. A picture showing the sensor head for the array is shown in the photograph on the left and the sensors installed in the engine are shown in the photograph on the right. Electronics are interfaced with the sensors for

  20. High-Temperature Electronics: A Role for Wide Bandgap Semiconductors?

    NASA Technical Reports Server (NTRS)

    Neudeck, Philip G.; Okojie, Robert S.; Chen, Liang-Yu

    2002-01-01

    It is increasingly recognized that semiconductor based electronics that can function at ambient temperatures higher than 150 C without external cooling could greatly benefit a variety of important applications, especially-in the automotive, aerospace, and energy production industries. The fact that wide bandgap semiconductors are capable of electronic functionality at much higher temperatures than silicon has partially fueled their development, particularly in the case of SiC. It appears unlikely that wide bandgap semiconductor devices will find much use in low-power transistor applications until the ambient temperature exceeds approximately 300 C, as commercially available silicon and silicon-on-insulator technologies are already satisfying requirements for digital and analog very large scale integrated circuits in this temperature range. However, practical operation of silicon power devices at ambient temperatures above 200 C appears problematic, as self-heating at higher power levels results in high internal junction temperatures and leakages. Thus, most electronic subsystems that simultaneously require high-temperature and high-power operation will necessarily be realized using wide bandgap devices, once the technology for realizing these devices become sufficiently developed that they become widely available. Technological challenges impeding the realization of beneficial wide bandgap high ambient temperature electronics, including material growth, contacts, and packaging, are briefly discussed.

  1. SiGe Based Low Temperature Electronics for Lunar Surface Applications

    NASA Technical Reports Server (NTRS)

    Mojarradi, Mohammad M.; Kolawa, Elizabeth; Blalock, Benjamin; Cressler, John

    2012-01-01

    The temperature at the permanently shadowed regions of the moon's surface is approximately -240 C. Other areas of the lunar surface experience temperatures that vary between 120 C and -180 C during the day and night respectively. To protect against the large temperature variations of the moon surface, traditional electronics used in lunar robotics systems are placed inside a thermally controlled housing which is bulky, consumes power and adds complexity to the integration and test. SiGe Based electronics have the capability to operate over wide temperature range like that of the lunar surface. Deploying low temperature SiGe electronics in a lander platform can minimize the need for the central thermal protection system and enable the development of a new generation of landers and mobility platforms with highly efficient distributed architecture. For the past five years a team consisting of NASA, university and industry researchers has been examining the low temperature and wide temperature characteristic of SiGe based transistors for developing electronics for wide temperature needs of NASA environments such as the Moon, Titan, Mars and Europa. This presentation reports on the status of the development of wide temperature SiGe based electronics for the landers and lunar surface mobility systems.

  2. Electron Scattering Studies of Gas Phase Molecular Structure at High Temperature

    NASA Astrophysics Data System (ADS)

    Mawhorter, Richard J., Jr.

    A high precision counting electron diffraction study of the structure of gaseous sulfur dioxide as a function of temperature from 300(DEGREES) to 1000(DEGREES)K is presented. The results agree well with current theory, and yield insight into the effects of anharmonicity on molecular structure. Another aspect of molecular structure is the molecular charge density distribution. The difference (DELTA)(sigma) is between the electron scattering cross sections for the actual molecule and independent atom model (IAM) are a sensitive measure of the change in this distribution due to bond formation. These difference cross sections have been calculated using ab initio methods, and the results for a wide range of simple polyatomic molecules are presented. Such calculations are routinely done for a single, fixed molecular geometry, an approach which neglects the effects of the vibrational motion of real molecules. The effect of vibrational averaging is studied in detail for the three normal vibrational modes of H(,2)O in the ground state. The effects are small, lending credence to the practice of comparing cross sections calculated at a fixed geometry with inherently averaged experimental data. The efficacy of the standard formula used to account for vibrational averaging in the IAM is also examined. Finally, the nature of the ionic bond is probed with an experimental study of the structure of alkali chlorides, NaCl, KCl, RbCl, and CsCl, in the gas phase. Temperatures from 840-960(DEGREES)K were required to achieve the necessary vapor pressures of approximately 0.01 torr. A planar rhombic structure for the dimer molecule is confirmed, with a fairly uniform decrease of the chlorine-alkali-chlorine angle as the alkalis increase in size. The experiment also yields information on the amount of dimer present in the vapor, and these results are compared with thermodynamic values.

  3. Temperature Dependence of Dissociative Electron Attachment to Halogenated Hydrocarbons

    NASA Astrophysics Data System (ADS)

    Wang, Yicheng; Christophorou, Loucas G.

    1996-10-01

    Most of the gas mixtures currently in use for plasma processing of semiconductors involve halogenated hydrocarbons such as the strongly electronegative gases CCl4 and CFCl_3, the weakly electronegative gas CF_2Cl2 and the very weakly electronegative gases CHF3 and CF_4. Many dissociation processes are known to occur for these molecules. One of these dissociation reactions which is particularly effective for the strongly electronegative hydrocarbons is dissociative electron attachment. Even for weakly electron attaching gases, molecular dissociation via dissociative electron attachment at low energies can be an efficient dissociation process if the gas temperature is higher than ambient. Dissociative electron attachment is known to increase with increasing temperature above room temperature for many such compounds. In this paper, we report our measurements on the increases of the total electron attachment rate constant for CF_2Cl2 with increasing gas temperature from room temperature to about 600 K. -Research sponsored in part by the U.S. Air Force Wright Laboratory under contract F33615-96-C-2600 with the University of Tennessee. Also, Department of Physics, The University of Tennessee, Knoxville, TN.

  4. Full-Potential Calculation of Structural, Electronic, and Thermodynamic Properties of Fluoroperovskite { CsMF}3 (M = Be and Mg)

    NASA Astrophysics Data System (ADS)

    Harmel, M.; Khachai, H.; Ameri, A.; Baki, N.; Haddou, A.; Khalfa, M.; Abbar, B.; Omran, S. Bin; Uğur, G.; Uğur, Ş.; Khenata, R.

    2012-12-01

    The structural and electronic properties of the cubic fluoroperoveskite { CsBeF}3 and { CsMgF}3 have been investigated using the full-potential-linearized augmented plane wave method within the density functional theory. The exchange-correlation potential was treated with the local density approximation and the generalized gradient approximation. The calculations of the electronic band structures show that { CsBeF}_{3 } has an indirect bandgap, whereas { CsMgF}3 has a direct bandgap. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effect of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and the heat capacity for { CsBeF}3 and { CsMgF}3 compounds are investigated for the first time.

  5. Half-metallicity and electronic structures for carbon-doped group III-nitrides: Calculated with a modified Becke-Johnson potential

    NASA Astrophysics Data System (ADS)

    Fan, Shuai-wei; Wang, Ri-gao; Xu, Pemg

    2016-09-01

    The electronic structures and magnetism for carbon-doped group III-nitrides are investigated by utilizing the first principle method with the modified Becke-Johnson potential. Calculations show that carbon substituting cations (anions) would induce the group III-nitrides to be paramagnetic metals (half-metallic ferromagnets). Single carbon substituting nitrogen could produce 1.00μB magnetic moment. Electronic structures indicate that the carriers-mediated double-exchange interaction plays a crucial role in forming the ferromagnetism. Based on the mean-field theory, the Curie temperature for carbon-doped group III-nitrides would be above the room temperature. Negative chemical pair interactions imply that carbon dopants tend to form clustering distribution in group III-nitrides. The nitrogen vacancy would make the carbon-doped group III-nitrides lose the half-metallic ferromagnetism.

  6. Transport coefficients and heat fluxes in non-equilibrium high-temperature flows with electronic excitation

    NASA Astrophysics Data System (ADS)

    Istomin, V. A.; Kustova, E. V.

    2017-02-01

    The influence of electronic excitation on transport processes in non-equilibrium high-temperature ionized mixture flows is studied. Two five-component mixtures, N 2 / N2 + / N / N + / e - and O 2 / O2 + / O / O + / e - , are considered taking into account the electronic degrees of freedom for atomic species as well as the rotational-vibrational-electronic degrees of freedom for molecular species, both neutral and ionized. Using the modified Chapman-Enskog method, the transport coefficients (thermal conductivity, shear viscosity and bulk viscosity, diffusion and thermal diffusion) are calculated in the temperature range 500-50 000 K. Thermal conductivity and bulk viscosity coefficients are strongly affected by electronic states, especially for neutral atomic species. Shear viscosity, diffusion, and thermal diffusion coefficients are not sensible to electronic excitation if the size of excited states is assumed to be constant. The limits of applicability for the Stokes relation are discussed; at high temperatures, this relation is violated not only for molecular species but also for electronically excited atomic gases. Two test cases of strongly non-equilibrium flows behind plane shock waves corresponding to the spacecraft re-entry (Hermes and Fire II) are simulated numerically. Fluid-dynamic variables and heat fluxes are evaluated in gases with electronic excitation. In inviscid flows without chemical-radiative coupling, the flow-field is weakly affected by electronic states; however, in viscous flows, their influence can be more important, in particular, on the convective heat flux. The contribution of different dissipative processes to the heat transfer is evaluated as well as the effect of reaction rate coefficients. The competition of diffusion and heat conduction processes reduces the overall effect of electronic excitation on the convective heating, especially for the Fire II test case. It is shown that reliable models of chemical reaction rates are of great

  7. Instanton rate constant calculations close to and above the crossover temperature.

    PubMed

    McConnell, Sean; Kästner, Johannes

    2017-11-15

    Canonical instanton theory is known to overestimate the rate constant close to a system-dependent crossover temperature and is inapplicable above that temperature. We compare the accuracy of the reaction rate constants calculated using recent semi-classical rate expressions to those from canonical instanton theory. We show that rate constants calculated purely from solving the stability matrix for the action in degrees of freedom orthogonal to the instanton path is not applicable at arbitrarily low temperatures and use two methods to overcome this. Furthermore, as a by-product of the developed methods, we derive a simple correction to canonical instanton theory that can alleviate this known overestimation of rate constants close to the crossover temperature. The combined methods accurately reproduce the rate constants of the canonical theory along the whole temperature range without the spurious overestimation near the crossover temperature. We calculate and compare rate constants on three different reactions: H in the Müller-Brown potential, methylhydroxycarbene → acetaldehyde and H 2  + OH → H + H 2 O. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  8. Temperature measurement systems in wearable electronics

    NASA Astrophysics Data System (ADS)

    Walczak, S.; Gołebiowski, J.

    2014-08-01

    The aim of this paper is to present the concept of temperature measurement system, adapted to wearable electronics applications. Temperature is one of the most commonly monitored factor in smart textiles, especially in sportswear, medical and rescue products. Depending on the application, measured temperature could be used as an initial value of alert, heating, lifesaving or analysis system. The concept of the temperature measurement multi-point system, which consists of flexible screen-printed resistive sensors, placed on the T-shirt connected with the central unit and the power supply is elaborated in the paper.

  9. Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Nagabalasubramanian, P. B.; Periandy, S.; Karabacak, Mehmet; Govindarajan, M.

    2015-06-01

    The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100 cm-1. The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated.

  10. Calculations of skyshine from an intense portable electron linac

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Estes, G.P.; Hughes, H.G.; Fry, D.A.

    1994-12-31

    The MCNP Monte carlo code has been used at Los Alamos to calculate skyshine and terrain albedo efects from an intense portable electron linear accelerator that is to be used by the Russian Federation to radiograph nuclear weapons that may have been damaged by accidents. Relative dose rate profiles have been calculated. The design of the accelerator, along with a diagram, is presented.

  11. All-electron density functional calculation on insulin with quasi-canonical localized orbitals.

    PubMed

    Inaba, Toru; Tahara, Saisei; Nisikawa, Nobutaka; Kashiwagi, Hiroshi; Sato, Fumitoshi

    2005-07-30

    An all-electron density functional (DF) calculation on insulin was performed by the Gaussian-based DF program, ProteinDF. Quasi-canonical localized orbitals (QCLOs) were used to improve the initial guess for the self-consistent field (SCF) calculation. All calculations were carried out by parallel computing on eight processors of an Itanium2 cluster (SGI Altix3700) with a theoretical peak performance of 41.6 GFlops. It took 35 h for the whole calculation. Insulin is a protein hormone consisting of two peptide chains linked by three disulfide bonds. The numbers of residues, atoms, electrons, orbitals, and auxiliary functions are 51, 790, 3078, 4439, and 8060, respectively. An all-electron DF calculation on insulin was successfully carried out, starting from connected QCLOs. Regardless of a large molecule with complicated topology, the differences in the total energy and the Mulliken atomic charge between initial and converged wavefunctions were very small. The calculation proceeded smoothly without any trial and error, suggesting that this is a promising method to obtain SCF convergence on large molecules such as proteins.

  12. Emergent Electronic and Dielectric Properties of Interacting Nanoparticles at Finite Temperature

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Greenwood, Arin R.; Voros, Marton; Giberti, Federico

    Lead chalcogenide nanoparticle solids have been successfully integrated into certified solar cells and represent promising platforms for the design of novel photoabsorbers for photoelectrochemical cells. While much attention has been drawn to improving efficiency and device performance through altering the character of the individual nanoparticles, the role of interactions between nanoparticles is not yet well-understood. Using first-principles molecular dynamics and electronic structure calculations, we investigated the combined effect of temperature and interaction on functionalized lead chalcogenide nanoparticles (NPs). Here, we show that at finite temperature, interacting NPs are dynamical dipolar systems, with the average values of dipole moments and polarizabilitiesmore » substantially increased with respect to those of the isolated building blocks. In addition, we show that the interacting NPs exhibit slightly smaller fundamental gaps that decrease as a function of temperature and that the radiative lifetimes of both the isolated NPs and the solids are greatly reduced at finite temperature compared to T = 0. Lastly, we present a critical discussion of various results reported in the literature for the values of dipole moments of nanoparticles.« less

  13. Emergent Electronic and Dielectric Properties of Interacting Nanoparticles at Finite Temperature

    DOE PAGES

    Greenwood, Arin R.; Voros, Marton; Giberti, Federico; ...

    2017-12-11

    Lead chalcogenide nanoparticle solids have been successfully integrated into certified solar cells and represent promising platforms for the design of novel photoabsorbers for photoelectrochemical cells. While much attention has been drawn to improving efficiency and device performance through altering the character of the individual nanoparticles, the role of interactions between nanoparticles is not yet well-understood. Using first-principles molecular dynamics and electronic structure calculations, we investigated the combined effect of temperature and interaction on functionalized lead chalcogenide nanoparticles (NPs). Here, we show that at finite temperature, interacting NPs are dynamical dipolar systems, with the average values of dipole moments and polarizabilitiesmore » substantially increased with respect to those of the isolated building blocks. In addition, we show that the interacting NPs exhibit slightly smaller fundamental gaps that decrease as a function of temperature and that the radiative lifetimes of both the isolated NPs and the solids are greatly reduced at finite temperature compared to T = 0. Lastly, we present a critical discussion of various results reported in the literature for the values of dipole moments of nanoparticles.« less

  14. The effect of space charge on beams extracted from the room temperature electron cyclotron resonance ion source

    NASA Astrophysics Data System (ADS)

    Xie, Z. Q.; Antaya, T. A.

    1990-02-01

    We have obtained excellent agreement between BEAM-3D calculations and beam profile and emittance measurements of the total extracted beam from the room temperature electron cyclotron resonance (RTECR), when a low degree of beam neutralization is assumed in the calculations, as will be presented in this paper. The beam envelope has approximately a quadratic dependence on drift distance, and space-charge effects dominate the early beam formation and beamline optics matching process.

  15. Rocket measurements of electron temperature in the E region

    NASA Technical Reports Server (NTRS)

    Zimmerman, R. K., Jr.; Smith, L. G.

    1980-01-01

    The rocket borne equipment, experimental method, and data reduction techniques used in the measurement of electron temperature in the E region are fully described. Electron temperature profiles from one daytime equatorial flight and two nighttime midlatitude flights are discussed. The last of these three flights, Nike Apache 14.533, showed elevated E region temperatures which are interpreted as the heating effect of a stable auroral red arc.

  16. Measurements of hot-electron temperature in laser-irradiated plasmas

    DOE PAGES

    Solodov, A. A.; Yaakobi, B.; Edgell, D. H.; ...

    2016-10-26

    In a recently published work 1–3 we reported on measuring the total energy of hot electrons produced by the interaction of a nanosecond laser with planar CH-coated molybdenum targets, using the Mo K α emission. The temperature of the hot electrons in that work was determined by the high-energy bremsstrahlung [hard x-ray (HXR)] spectrum measured by a three-channel fluorescence-photomultiplier detector (HXRD). In the present work, we replaced the HXRD with a nine-channel image-plate (IP)–based detector (HXIP). For the same conditions (irradiance of the order of 10 14 W/cm 2; 2-ns pulses) the measured temperatures are consistently lower than those measuredmore » by the HXRD (by a factor ~1.5 to 1.7). In addition, we supplemented this measurement with three experiments that measure the hot-electron temperature using K α line-intensity ratios from high-Z target layers, independent of the HXR emission. These experiments yielded temperatures that were consistent with those measured by the HXIP. We showed that the thermal x-ray radiation must be included in the derivation of total energy in hot electrons (E hot), and that this makes E hot only weakly dependent on hot-electron temperature. For a given x-ray emission in inertial confinement fusion compression experiments, this result would lead to a higher total energy in hot electrons, but the preheat of the compressed fuel may be lower because of the reduced hot-electron range.« less

  17. Measurements of hot-electron temperature in laser-irradiated plasmas

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Solodov, A. A.; Yaakobi, B.; Edgell, D. H.

    In a recently published work 1–3 we reported on measuring the total energy of hot electrons produced by the interaction of a nanosecond laser with planar CH-coated molybdenum targets, using the Mo K α emission. The temperature of the hot electrons in that work was determined by the high-energy bremsstrahlung [hard x-ray (HXR)] spectrum measured by a three-channel fluorescence-photomultiplier detector (HXRD). In the present work, we replaced the HXRD with a nine-channel image-plate (IP)–based detector (HXIP). For the same conditions (irradiance of the order of 10 14 W/cm 2; 2-ns pulses) the measured temperatures are consistently lower than those measuredmore » by the HXRD (by a factor ~1.5 to 1.7). In addition, we supplemented this measurement with three experiments that measure the hot-electron temperature using K α line-intensity ratios from high-Z target layers, independent of the HXR emission. These experiments yielded temperatures that were consistent with those measured by the HXIP. We showed that the thermal x-ray radiation must be included in the derivation of total energy in hot electrons (E hot), and that this makes E hot only weakly dependent on hot-electron temperature. For a given x-ray emission in inertial confinement fusion compression experiments, this result would lead to a higher total energy in hot electrons, but the preheat of the compressed fuel may be lower because of the reduced hot-electron range.« less

  18. Achieving accuracy in first-principles calculations at extreme temperature and pressure

    NASA Astrophysics Data System (ADS)

    Mattsson, Ann; Wills, John

    2013-06-01

    First-principles calculations are increasingly used to provide EOS data at pressures and temperatures where experimental data is difficult or impossible to obtain. The lack of experimental data, however, also precludes validation of the calculations in those regimes. Factors influencing the accuracy of first-principles data include theoretical approximations, and computational approximations used in implementing and solving the underlying equations. The first category includes approximate exchange-correlation functionals and wave equations simplifying the Dirac equation. In the second category are, e.g., basis completeness and pseudo-potentials. While the first category is extremely hard to assess without experimental data, inaccuracies of the second type should be well controlled. We are using two rather different electronic structure methods (VASP and RSPt) to make explicit the requirements for accuracy of the second type. We will discuss the VASP Projector Augmented Wave potentials, with examples for Li and Mo. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  19. Measuring the Electron Temperature in the Corona

    NASA Technical Reports Server (NTRS)

    Davila, Joseph; SaintCyr, Orville C.; Reginald, Nelson

    2008-01-01

    We report on an experiment to demonstrate the feasibility of a new method to obtain the electron temperature and flow speed in the solar corona by observing the visible Kcoronal spectrum during the total solar eclipse on 29 March 2006 in Libya. Results show that this new method is indeed feasible, giving electron temperatures and speeds of 1.10 $\\pm$ 0.05 MK, 103.0 $\\pm$ 92.0 $kmsA{-l}$; 0.98 $\\pm$ 0.12 MK, 0.0 + 10.0 $kmsA{-1)s; 0.70 $\\pm$ 0.08 MK, 0.0 + 10.0 $kmsA{-l)$ at l.l{\\it R)$ {\\odot}$ in the solar north, east and west, respectively, and 0.93 $\\pm$ 0.12 MK, 0.0 + 10.0 $kmsA{-l}$ at 1.2{\\it R}$ {\\odot}$ in the solar east. This new technique could be easily used from a space-based platform in a coronagraph to produce two dimensional maps of the electron temperature and bulk flow speed at the base of the solar wind useful for the study of heliospheric structure and space weather.

  20. Effect of substitutions and defects in half-Heusler FeVSb studied by electron transport measurements and KKR-CPA electronic structure calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jodin, L.; Tobola, J.; Pecheur, P.

    2004-11-01

    The structural and electron transport properties of the pure and Co-, Ti-, and Zr-substituted FeVSb half-Heusler phases have been investigated using x-ray diffraction, Moessbauer spectroscopy, and Electron Probe Microscopy Analysis as well as resistivity, thermopower, and Hall effect measurements in the 80-900 K temperature range. In a parallel study, the electronic structures of FeVSb and the aforementioned alloys were calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA) in the LDA framework. The electronic densities of states and dispersion curves were obtained. The crystal structure stability and site preference analysis were addressed using total energy computations. Most ofmore » these experimental results correspond to electronic structure computations only if they take into account extra crystal defects such as antisite defects or vacancies present to various extents in the samples. Indeed a remarkable variation of KKR-CPA density of states occurring both in FeVSb and FeV{sub 1-x}Zr{sub x}Sb including defects may explain why FeVSb is not fully semiconducting as well as why there is a change of the thermopower sign in the FeV{sub 1-x}Zr{sub x}Sb versus x content.« less

  1. Multiple emissions of benzil at room temperature and 77 K and their assignments from ab initio quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Bhattacharya, Bhaswati; Jana, Barnali; Bose, Debosreeta; Chattopadhyay, Nitin

    2011-01-01

    Multiple emissions have been observed from benzil under different conditions in solutions at room temperature as well as in low temperature glass matrices at 77 K. Low temperature emission has been monitored in rigid matrices frozen under different conditions of illumination. Steady state and time-resolved results together with the ab initio quantum chemical calculations provide, for the first time, the assignments of the different fluorescence bands to the different geometries and/or electronic states of the fluorophore molecule. It is revealed that the skew form of benzil emits from the first (S1) as well as the second excited singlet (S2) states depending on the excitation wavelength, while the relaxed transplanar conformer fluoresces only from the S1 state. The yet unexplored emission band peaking at around 360 nm has been assigned to originate from the S2 state. Ab initio calculations using the density functional theory at B3LYP/6-31G** level corroborate well with the experimental observations.

  2. Multiple emissions of benzil at room temperature and 77 K and their assignments from ab initio quantum chemical calculations.

    PubMed

    Bhattacharya, Bhaswati; Jana, Barnali; Bose, Debosreeta; Chattopadhyay, Nitin

    2011-01-28

    Multiple emissions have been observed from benzil under different conditions in solutions at room temperature as well as in low temperature glass matrices at 77 K. Low temperature emission has been monitored in rigid matrices frozen under different conditions of illumination. Steady state and time-resolved results together with the ab initio quantum chemical calculations provide, for the first time, the assignments of the different fluorescence bands to the different geometries and∕or electronic states of the fluorophore molecule. It is revealed that the skew form of benzil emits from the first (S(1)) as well as the second excited singlet (S(2)) states depending on the excitation wavelength, while the relaxed transplanar conformer fluoresces only from the S(1) state. The yet unexplored emission band peaking at around 360 nm has been assigned to originate from the S(2) state. Ab initio calculations using the density functional theory at B3LYP∕6-31G∗∗ level corroborate well with the experimental observations.

  3. Development of Electronics for Low-Temperature Space Missions

    NASA Technical Reports Server (NTRS)

    Patterson, Richard L.; Hammoud, Ahmad; Dickman, John E.; Gerber, Scott S.; Overton, Eric

    2001-01-01

    Electronic systems that are capable of operating at cryogenic temperatures will be needed for many future NASA space missions, including deep space probes and spacecraft for planetary surface exploration. In addition to being able to survive the harsh deep space environment, low-temperature electronics would help improve circuit performance, increase system efficiency, and reduce payload development and launch costs. Terrestrial applications where components and systems must operate in low-temperature environments include cryogenic instrumentation, superconducting magnetic energy storage, magnetic levitation transportation systems, and arctic exploration. An ongoing research and development project for the design, fabrication, and characterization of low-temperature electronics and supporting technologies at NASA Glenn Research Center focuses on efficient power systems capable of surviving in and exploiting the advantages of low-temperature environments. Supporting technologies include dielectric and insulating materials, semiconductor devices, passive power components, optoelectronic devices, and packaging and integration of the developed components into prototype flight hardware. An overview of the project is presented, including a description of the test facilities, a discussion of selected data from component testing, and a presentation of ongoing research activities being performed in collaboration with various organizations.

  4. Atomistic simulation of femtosecond laser pulse interactions with a copper film: Effect of dependency of penetration depth and reflectivity on electron temperature

    NASA Astrophysics Data System (ADS)

    Amouye Foumani, A.; Niknam, A. R.

    2018-01-01

    The response of copper films to irradiation with laser pulses of fluences in the range of 100-6000 J/m2 is simulated by using a modified combination of a two-temperature model (TTM) and molecular dynamics (MD). In this model, the dependency of the pulse penetration depth and the reflectivity of the target on electron temperature are taken into account. Also, the temperature-dependent electron-phonon coupling factor, electron thermal conductivity, and electron heat capacity are used in the simulations. Based on this model, the dependence of the integral reflectivity on pulse fluence, the changes in the film thickness, and the evolution of density and electron and lattice temperatures are obtained. Moreover, snapshots that show the melting and disintegration processes are presented. The disintegration starts at a fluence of 4200 J/m2, which corresponds with an absorbed fluence of 616 J/m2. The calculated values of integral reflectivity are in good agreement with the experimental data. The inclusion of such temperature-dependent absorption models in the TTM-MD method would facilitate the comparison of experimental data with simulation results.

  5. Effect of Fuel Temperature Profile on Eigenvalue Calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Greifenkamp, Tom E; Clarno, Kevin T; Gehin, Jess C

    2008-01-01

    Use of an average fuel temperature is a current practice when modeling fuel for eigenvalue (k-inf) calculations. This is an approximation, as it is known from Heat-transfer methods that a fuel pin having linear power q', will have a temperature that varies radially and has a maximum temperature at the center line [1]. This paper describes an investigation into the effects on k-inf and isotopic concentrations of modeling a fuel pin using a single average temperature versus a radially varying fuel temperature profile. The axial variation is not discussed in this paper. A single fuel pin was modeled having 1,more » 3, 5, 8, or 10 regions of equal volumes (areas). Fig. 1 shows a model of a 10-ring fuel pin surrounded by a gap and then cladding.« less

  6. Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

    NASA Astrophysics Data System (ADS)

    Zhang, Linda Yu; Friesner, Richard A.; Murphy, Robert B.

    1997-07-01

    Using a diabatic state formalism and pseudospectral numerical methods, we have developed an efficient ab initio quantum chemical approach to the calculation of electron transfer matrix elements for large molecules. The theory is developed at the Hartree-Fock level and validated by comparison with results in the literature for small systems. As an example of the power of the method, we calculate the electronic coupling between two bacteriochlorophyll molecules in various intermolecular geometries. Only a single self-consistent field (SCF) calculation on each of the monomers is needed to generate coupling matrix elements for all of the molecular pairs. The largest calculations performed, utilizing 1778 basis functions, required ˜14 h on an IBM 390 workstation. This is considerably less cpu time than would be necessitated with a supermolecule adiabatic state calculation and a conventional electronic structure code.

  7. Calculating Correlated Color Temperatures Across the Entire Gamut of Daylight and Skylight Chromaticities

    DTIC Science & Technology

    1999-09-20

    c o i b f t c c c c w n c s p t s Calculating correlated color temperatures across the entire gamut of daylight and skylight chromaticities Javier...temperature ~CCT!, yet existing equations for calculating CCT from chromaticity coordinates span only part of this range. To improve both the gamut and accuracy...00-1999 to 00-00-1999 4. TITLE AND SUBTITLE Calculating correlated color temperatures across the entire gamut of daylight and skylight

  8. Electron temperature critical gradient and transport stiffness in DIII-D

    DOE PAGES

    Smith, Sterling P.; Petty, Clinton C.; White, Anne E.; ...

    2015-07-06

    The electron energy flux has been probed as a function of electron temperature gradient on the DIII-D tokamak, in a continuing effort to validate turbulent transport models. In the scan of gradient, a critical electron temperature gradient has been found in the electron heat fluxes and stiffness at various radii in L-mode plasmas. The TGLF reduced turbulent transport model [G.M. Staebler et al, Phys. Plasmas 14, 055909 (2007)] and full gyrokinetic GYRO model [J. Candy and R.E. Waltz, J. Comput. Phys. 186, 545 (2003)] recover the general trend of increasing electron energy flux with increasing electron temperature gradient scale length,more » but they do not predict the absolute level of transport at all radii and gradients. Comparing the experimental observations of incremental (heat pulse) diffusivity and stiffness to the models’ reveals that TGLF reproduces the trends in increasing diffusivity and stiffness with increasing electron temperature gradient scale length with a critical gradient behavior. Furthermore, the critical gradient of TGLF is found to have a dependence on q 95, contrary to the independence of the experimental critical gradient from q 95.« less

  9. Reduced model prediction of electron temperature profiles in microtearing-dominated National Spherical Torus eXperiment plasmas

    NASA Astrophysics Data System (ADS)

    Kaye, S. M.; Guttenfelder, W.; Bell, R. E.; Gerhardt, S. P.; LeBlanc, B. P.; Maingi, R.

    2014-08-01

    A representative H-mode discharge from the National Spherical Torus eXperiment is studied in detail to utilize it as a basis for a time-evolving prediction of the electron temperature profile using an appropriate reduced transport model. The time evolution of characteristic plasma variables such as β e , νe ∗ , the MHD α parameter, and the gradient scale lengths of Te, Ti, and ne were examined as a prelude to performing linear gyrokinetic calculations to determine the fastest growing micro instability at various times and locations throughout the discharge. The inferences from the parameter evolutions and the linear stability calculations were consistent. Early in the discharge, when βe and νe ∗ were relatively low, ballooning parity modes were dominant. As time progressed and both βe and νe ∗ increased, microtearing became the dominant low-kθ mode, especially in the outer half of the plasma. There are instances in time and radius, however, where other modes, at higher-kθ, may, in addition to microtearing, be important for driving electron transport. Given these results, the Rebut-Lallia-Watkins (RLW) electron thermal diffusivity model, which is based on microtearing-induced transport, was used to predict the time-evolving electron temperature across most of the profile. The results indicate that RLW does a good job of predicting Te for times and locations where microtearing was determined to be important, but not as well when microtearing was predicted to be stable or subdominant.

  10. Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

    NASA Astrophysics Data System (ADS)

    Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

    2015-11-01

    Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G0W0, GW0 to partially self-consistent sc-GW0, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW0-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

  11. Accurate atomistic first-principles calculations of electronic stopping

    DOE PAGES

    Schleife, André; Kanai, Yosuke; Correa, Alfredo A.

    2015-01-20

    In this paper, we show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative systems of H and He projectiles in crystalline aluminum. This approach to simulate nonadiabatic electron-ion interaction provides an accurate framework that allows for quantitative comparison with experiment without introducing ad hoc parameters such as effective charges, or assumptions about the dielectric function. Finally, our work clearlymore » shows that this atomistic first-principles description of electronic stopping is able to disentangle contributions due to tightly bound semicore electrons and geometric aspects of the stopping geometry (channeling versus off-channeling) in a wide range of projectile velocities.« less

  12. Output calculation of electron therapy at extended SSD using an improved LBR method.

    PubMed

    Alkhatib, Hassaan A; Gebreamlak, Wondesen T; Tedeschi, David J; Mihailidis, Dimitris; Wright, Ben W; Neglia, William J; Sobash, Philip T; Fontenot, Jonas D

    2015-02-01

    To calculate the output factor (OPF) of any irregularly shaped electron beam at extended SSD. Circular cutouts were prepared from 2.0 cm diameter to the maximum possible size for 15 × 15 applicator cone. In addition, two irregular cutouts were prepared. For each cutout, percentage depth dose (PDD) at the standard SSD and doses at different SSD values were measured using 6, 9, 12, and 16 MeV electron beam energies on a Varian 2100C LINAC and the distance at which the central axis electron fluence becomes independent of cutout size was determined. The measurements were repeated with an ELEKTA Synergy LINAC using 14 × 14 applicator cone and electron beam energies of 6, 9, 12, and 15 MeV. The PDD measurements were performed using a scanning system and two diodes-one for the signal and the other a stationary reference outside the tank. The doses of the circular cutouts at different SSDs were measured using PTW 0.125 cm(3) Semiflex ion-chamber and EDR2 films. The electron fluence was measured using EDR2 films. For each circular cutout, the lateral buildup ratio (LBR) was calculated from the measured PDD curve using the open applicator cone as the reference field. The effective SSD (SSDeff) of each circular cutout was calculated from the measured doses at different SSD values. Using the LBR value and the radius of the circular cutout, the corresponding lateral spread parameter [σR(z)] was calculated. Taking the cutout size dependence of σR(z) into account, the PDD curves of the irregularly shaped cutouts at the standard SSD were calculated. Using the calculated PDD curve of the irregularly shaped cutout along with the LBR and SSDeff values of the circular cutouts, the output factor of the irregularly shaped cutout at extended SSD was calculated. Finally, both the calculated PDD curves and output factor values were compared with the measured values. The improved LBR method has been generalized to calculate the output factor of electron therapy at extended SSD. The

  13. Electronic and optical properties of GaN under pressure: DFT calculations

    NASA Astrophysics Data System (ADS)

    Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

    2017-12-01

    Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

  14. Shot noise at high temperatures

    NASA Astrophysics Data System (ADS)

    Gutman, D. B.; Gefen, Yuval

    2003-07-01

    We consider the possibility of measuring nonequilibrium properties of the current correlation functions at high temperatures (and small bias). Through the example of the third cumulant of the current (S3) we demonstrate that odd-order correlation functions represent nonequilibrium physics even at small external bias and high temperatures. We calculate S3=y(eV/T)e2I for a quasi-one-dimensional diffusive constriction. We calculate the scaling function y in two regimes: when the scattering processes are purely elastic and when the inelastic electron-electron scattering is strong. In both cases we find that y interpolates between two constants. In the low- (high-) temperature limit y is strongly (weakly) enhanced (suppressed) by the electron-electron scattering.

  15. The effect of space charge on beams extracted from the room temperature electron cyclotron resonance ion source (abstract)

    NASA Astrophysics Data System (ADS)

    Xie, Z. Q.; Antaya, T. A.

    1990-01-01

    We have obtained excellent agreement between BEAM-3D calculations and beam profile and emittance measurements of the total extracted beam from the room temperature electron cyclotron resonance (RTECR), when a low degree of beam neutralization is assumed in the calculations, as will be presented in this paper. The beam envelope has approximately a quadratic dependence on drift distance, and space-charge effects dominate the early beam formation and beamline optics matching process.

  16. Electron-phonon interaction in the binary superconductor lutetium carbide LuC2 via first-principles calculations

    NASA Astrophysics Data System (ADS)

    Dilmi, S.; Saib, S.; Bouarissa, N.

    2018-06-01

    Structural, electronic, electron-phonon coupling and superconducting properties of the intermetallic compound LuC2 are investigated by means of ab initio pseudopotential plane wave method within the generalized gradient approximation. The calculated equilibrium lattice parameters yielded a very good accord with experiment. There is no imaginary phonon frequency in the whole Brillouin zone supporting thus the dynamical stability in the material of interest. The average electron-phonon coupling parameter is found to be 0.59 indicating thus a weak-coupling BCS superconductor. Using a reasonable value of μ* = 0.12 for the effective Coulomb repulsion parameter, the superconducting critical temperature Tc is found to be 3.324 which is in excellent agreement with the experimental value of 3.33 K. The effect of the spin-orbit coupling on the superconducting properties of the material of interest has been examined and found to be weak.

  17. Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

    NASA Astrophysics Data System (ADS)

    Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.

    2017-02-01

    Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

  18. Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection.

    PubMed

    Cox, Courtney E; Phifer, Jeremy R; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T; O'Loughlin, Elizabeth J; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T; Paluch, Andrew S

    2017-02-01

    Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

  19. Finite Temperature Densities via the S-Function Method with Application to Electron Screening in Plasmas

    NASA Astrophysics Data System (ADS)

    Watrous, Mitchell James

    1997-12-01

    A new approach to the Green's-function method for the calculation of equilibrium densities within the finite temperature, Kohn-Sham formulation of density functional theory is presented, which extends the method to all temperatures. The contour of integration in the complex energy plane is chosen such that the density is given by a sum of Green's function differences evaluated at the Matsubara frequencies, rather than by the calculation and summation of Kohn-Sham single-particle wave functions. The Green's functions are written in terms of their spectral representation and are calculated as the solutions of their defining differential equations. These differential equations are boundary value problems as opposed to the standard eigenvalue problems. For large values of the complex energy, the differential equations are further simplified from second to first-order by writing the Green's functions in terms of logarithmic derivatives. An asymptotic expression for the Green's functions is derived, which allows the sum over Matsubara poles to be approximated. The method is applied to the screening of nuclei by electrons in finite temperature plasmas. To demonstrate the method's utility, and to illustrate its advantages, the results of previous wave function type calculations for protons and neon nuclei are reproduced. The method is also used to formulate a new screening model for fusion reactions in the solar core, and the predicted reaction rate enhancements factors are compared with existing models.

  20. Calculation on spectrum of direct DNA damage induced by low-energy electrons including dissociative electron attachment.

    PubMed

    Liu, Wei; Tan, Zhenyu; Zhang, Liming; Champion, Christophe

    2017-03-01

    In this work, direct DNA damage induced by low-energy electrons (sub-keV) is simulated using a Monte Carlo method. The characteristics of the present simulation are to consider the new mechanism of DNA damage due to dissociative electron attachment (DEA) and to allow determining damage to specific bases (i.e., adenine, thymine, guanine, or cytosine). The electron track structure in liquid water is generated, based on the dielectric response model for describing electron inelastic scattering and on a free-parameter theoretical model and the NIST database for calculating electron elastic scattering. Ionization cross sections of DNA bases are used to generate base radicals, and available DEA cross sections of DNA components are applied for determining DNA-strand breaks and base damage induced by sub-ionization electrons. The electron elastic scattering from DNA components is simulated using cross sections from different theoretical calculations. The resulting yields of various strand breaks and base damage in cellular environment are given. Especially, the contributions of sub-ionization electrons to various strand breaks and base damage are quantitatively presented, and the correlation between complex clustered DNA damage and the corresponding damaged bases is explored. This work shows that the contribution of sub-ionization electrons to strand breaks is substantial, up to about 40-70%, and this contribution is mainly focused on single-strand break. In addition, the base damage induced by sub-ionization electrons contributes to about 20-40% of the total base damage, and there is an evident correlation between single-strand break and damaged base pair A-T.

  1. First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure

    NASA Astrophysics Data System (ADS)

    Li, Pan; Zhang, Jianxin; Ma, Shiyu; Jin, Huixin; Zhang, Youjian; Zhang, Wenyang

    2018-06-01

    The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν are calculated by the Voigt-Reuss-Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure.

  2. Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

    NASA Astrophysics Data System (ADS)

    Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Shkumat, P. N.; Myronchuk, G. L.; Khvyshchun, M.; Fedorchuk, A. O.; Parasyuk, O. V.; Khyzhun, O. Y.

    2015-04-01

    High-quality single crystal of cesium mercury tetraiodide, Cs2HgI4, has been synthesized by the vertical Bridgman-Stockbarger method and its crystal structure has been refined. In addition, electronic structure and optical properties of Cs2HgI4 have been studied. For the crystal under study, X-ray photoelectron core-level and valence-band spectra for pristine and Ar+-ion irradiated surfaces have been measured. The present X-ray photoelectron spectroscopy (XPS) results indicate that the Cs2HgI4 single crystal surface is very sensitive with respect to Ar+ ion-irradiation. In particular, Ar+ bombardment of the single crystal surface alters the elemental stoichiometry of the Cs2HgI4 surface. To elucidate peculiarities of the energy distribution of the electronic states within the valence-band and conduction-band regions of the Cs2HgI4 compound, we have performed first-principles band-structure calculations based on density functional theory (DFT) as incorporated in the WIEN2k package. Total and partial densities of states for Cs2HgI4 have been calculated. The DFT calculations reveal that the I p states make the major contributions in the upper portion of the valence band, while the Hg d, Cs p and I s states are the dominant contributors in its lower portion. Temperature dependence of the light absorption coefficient and specific electrical conductivity has been explored for Cs2HgI4 in the temperature range of 77-300 K. Main optical characteristics of the Cs2HgI4 compound have been elucidated by the first-principles calculations.

  3. Laboratory plasma with cold electron temperature of the lower ionosphere

    NASA Astrophysics Data System (ADS)

    Dickson, Shannon; Robertson, Scott

    2009-10-01

    For the first time, plasma with cold electron temperatures less than 300K has been created continuously in the laboratory. The plasma is created in a cylindrical double-walled vacuum chamber in which the inner chamber (18cm in diameter and 30cm long) is wrapped in copper tubing through which vapor from liquid nitrogen flows, providing a cooling mechanism for the neutral gas. The inner chamber has two negatively-biased filaments for plasma generation and a platinum wire Langmuir probe for diagnostic measurements. Neutral gas pressures of 1.6mTorr and a total filament emission current of 2mA are used to obtain plasma densities near 4 x 10^8 cm-3. When carbon monoxide is used as the working gas, decreasing the neutral gas temperature also decreases the cold electron temperatures, yielding cold electrons with 21meV (240K) when the neutral CO is at 150K. The same experiment conducted with H2, He, or Ar results in a doubling of the cold electron temperatures, yielding 80meV (930K) when the neutral gas is at 150K. The lower electron temperature with CO is attributed to the asymmetric CO molecule having a nonzero electric dipole moment which increases the cross section for electron energy exchange. Nitric oxide, a dominant constituent of the ionosphere, has a similar dipole moment and collision cross section as carbon monoxide and is likely to be equally effective at cooling electrons.

  4. Soft x-ray continuum radiation transmitted through metallic filters: an analytical approach to fast electron temperature measurements.

    PubMed

    Delgado-Aparicio, L; Tritz, K; Kramer, T; Stutman, D; Finkenthal, M; Hill, K; Bitter, M

    2010-10-01

    A new set of analytic formulas describes the transmission of soft x-ray continuum radiation through a metallic foil for its application to fast electron temperature measurements in fusion plasmas. This novel approach shows good agreement with numerical calculations over a wide range of plasma temperatures in contrast with the solutions obtained when using a transmission approximated by a single-Heaviside function [S. von Goeler et al., Rev. Sci. Instrum. 70, 599 (1999)]. The new analytic formulas can improve the interpretation of the experimental results and thus contribute in obtaining fast temperature measurements in between intermittent Thomson scattering data.

  5. Whistler wave generation by electron temperature anisotropy during asymmetric magnetic reconnection in space

    NASA Astrophysics Data System (ADS)

    Swerdlow, Josh; Yoo, Jongsoo; Kim, Eun-Hwa; Yamada, Masaaki; Ji, Hantao

    2017-10-01

    Generation of whistler waves during asymmetric reconnection is studied by analyzing data from a MMS (Magnetospheric Multiscale) event. In particular, the possible role of electron temperature anisotropy in excitation of whistler waves on the magnetosphere side is discussed. The local electron distribution function is fitted into a sum of bi-Maxwellian distribution functions. Then, the dispersion relation solver, WHAMP (waves in homogeneous, anisotropic, multicomponent plasmas), is used to obtain the local dispersion relation and growth rate of the whistler waves. We compare the theoretical calculations with the measured dispersion relation. This work was made possible by funding from the Department of Energy for the Summer Undergraduate Laboratory Internship (SULI) program. This work is supported by the US DOE Contract No. DE-AC02-09CH11466.

  6. Improving calorimeter resolution using temperature compensation calculations

    NASA Astrophysics Data System (ADS)

    Smiga, Joseph; Purschke, Martin

    2017-01-01

    The sPHENIX experiment is an upgrade of the existing PHENIX apparatus at the Relativistic Heavy-Ion Collider (RHIC). The new detector improves upon measurements of various physical processes, such as jets of particles created during heavy-ion collisions. Prototypes of various calorimeter components were tested at the Fermilab Test Beam Facility (FTBF). This analysis tries to compensate the effects of temperature drifts in the silicon photomultipliers (SiPMs). Temperature data were used to calculate an appropriate compensation factor. This analysis will improve the achievable resolution and will also determine how accurately the temperature must be controlled in the final experiment. This will improve the performance of the calorimeters in the sPHENIX experiment. This project was supported in part by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internships Program (SULI).

  7. High temperature electronic excitation and ionization rates in gases

    NASA Technical Reports Server (NTRS)

    Hansen, Frederick

    1991-01-01

    The relaxation times for electronic excitation due to electron bombardment of atoms was found to be quite short, so that electron kinetic temperature (T sub e) and the electron excitation temperature (T asterisk) should equilibrate quickly whenever electrons are present. However, once equilibrium has been achieved, further energy to the excited electronic states and to the kinetic energy of free electrons must be fed in by collisions with heavy particles that cause vibrational and electronic state transitions. The rate coefficients for excitation of electronic states produced by heavy particle collision have not been well known. However, a relatively simple semi-classical theory has been developed here which is analytic up to the final integration over a Boltzmann distribution of collision energies; this integral can then be evaluated numerically by quadrature. Once the rate coefficients have been determined, the relaxation of electronic excitation energy can be evaluated and compared with the relaxation rates of vibrational excitation. Then the relative importance of these two factors, electronic excitation and vibrational excitation by heavy particle collision, on the transfer of energy to free electron motion, can be assessed.

  8. Monte Carlo calculations of energy deposition distributions of electrons below 20 keV in protein.

    PubMed

    Tan, Zhenyu; Liu, Wei

    2014-05-01

    The distributions of energy depositions of electrons in semi-infinite bulk protein and the radial dose distributions of point-isotropic mono-energetic electron sources [i.e., the so-called dose point kernel (DPK)] in protein have been systematically calculated in the energy range below 20 keV, based on Monte Carlo methods. The ranges of electrons have been evaluated by extrapolating two calculated distributions, respectively, and the evaluated ranges of electrons are compared with the electron mean path length in protein which has been calculated by using electron inelastic cross sections described in this work in the continuous-slowing-down approximation. It has been found that for a given energy, the electron mean path length is smaller than the electron range evaluated from DPK, but it is large compared to the electron range obtained from the energy deposition distributions of electrons in semi-infinite bulk protein. The energy dependences of the extrapolated electron ranges based on the two investigated distributions are given, respectively, in a power-law form. In addition, the DPK in protein has also been compared with that in liquid water. An evident difference between the two DPKs is observed. The calculations presented in this work may be useful in studies of radiation effects on proteins.

  9. NSSEFF Designing New Higher Temperature Superconductors

    DTIC Science & Technology

    2017-04-13

    electronic structure calculations are integrated with the synthesis of new superconducting materials, with the aim of providing a rigorous test of the...apparent association of high temperature superconductivity with electron delocalization transitions occurring at quantum critical points. We will use...realistic electronic structure calculations to assess which transition metal monopnictides are closest to electron delocalization, and hence optimal for

  10. Calculated gadolinium atomic electron energy levels and Auger electron emission probability as a function of atomic number Z

    NASA Astrophysics Data System (ADS)

    Miloshevsky, G. V.; Tolkach, V. I.; Shani, Gad; Rozin, Semion

    2002-06-01

    Auger electron interaction with matter is gaining importance in particular in medical application of radiation. The production probability and energy spectrum is therefore of great importance. A good source of Auger electrons is the 157Gd(n,γ) 158Gd reaction. The present article describes calculations of electron levels in Gd atoms and provides missing data of outer electron energy levels. The energy of these electron levels missing in published tables, was found to be in the 23-24 and 6-7 eV energy ranges respectively. The probability of Auger emission was calculated as an interaction of wave function of the initial and final electron states. The wave functions were calculated using the Hartree-Fock-Slater approximation with relativistic correction. The equations were solved using a spherical symmetry potential. The error for inner shell level is less than 10%, it is increased to the order of 10-15% for the outer shells. The width of the Auger process changes from 0.1 to 1.2 eV for atomic number Z from 5 to 70. The fluorescence yield width changes five orders of magnitude in this range. Auger electron emission width from the K shell changes from 10 -2 to ˜1 eV with Z changing from 10 to 64, depending on the final state. For the L shell it changes from 0 to 0.25 when it Z changes from 20 to 64.

  11. Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Schober, Christoph; Reuter, Karsten; Oberhofer, Harald, E-mail: harald.oberhofer@ch.tum.de

    2016-02-07

    We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or “flavors” of the scheme which differ by the number of electrons in the calculation of the fragments and the construction of the Hamiltonian. In addition to two previously described variants based on neutral fragments, we present a third version taking a different route to the approximate diabatic state by explicitly considering charged fragments. In applying these FO-DFT flavors to the two molecular test sets HAB7 (electron transfer) and HAB11 (hole transfer),more » we find that our new scheme gives improved electronic couplings for HAB7 (−6.2% decrease in mean relative signed error) and greatly improved electronic couplings for HAB11 (−15.3% decrease in mean relative signed error). A systematic investigation of the influence of exact exchange on the electronic coupling values shows that the use of hybrid functionals in FO-DFT calculations improves the electronic couplings, giving values close to or even better than more sophisticated constrained DFT calculations. Comparing the accuracy and computational cost of each variant, we devise simple rules to choose the best possible flavor depending on the task. For accuracy, our new scheme with charged-fragment calculations performs best, while numerically more efficient at reasonable accuracy is the variant with neutral fragments.« less

  12. Profiles of electron temperature and Bz along Earth's magnetotail

    NASA Astrophysics Data System (ADS)

    Artemyev, A. V.; Petrukovich, A. A.; Nakamura, R.; Zelenyi, L. M.

    2013-06-01

    We study the electron temperature distribution and the structure of the current sheet along the magnetotail using simultaneous observations from THEMIS spacecraft. We perform a statistical study of 40 crossings of the current sheet when the three spacecraft THB, THC, and THD were distributed along the tail in the vicinity of midnight with coordinates XB \\in [-30 RE, -20 RE], XC \\in [-20 RE, -15 RE], and XD ~ -10 RE. We obtain profiles of the average electron temperature \\mlab Te\\mrab and the average magnetic field \\mlab Bz\\mrab along the tail. Electron temperature and \\mlab Bz\\mrab increase towards the Earth with almost the same rates (i.e., ratio \\mlab Te\\mrab/\\mlab Bz\\mrab ≈ 2 keV/7 nT is approximately constant along the tail). We also use statistics of 102 crossings of the current sheet from THB and THC to estimate dependence of Te and Bz distributions on geomagnetic activity. The ratio \\mlab Te \\mrab/\\mlab Bz\\mrab depends on geomagnetic activity only slightly. Additionally we demonstrate that anisotropy of the electron temperature \\mlab T∥/T⊥\\mrab ≈ 1.1 is almost constant along the tail for X \\in [-30 RE, -10 RE].

  13. Calculation of the electron spin relaxation times in InSb and InAs by the projection-reduction method

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kang, Nam Lyong, E-mail: nlkang@pusan.ac.kr

    2014-12-07

    The electron spin relaxation times in a system of electrons interacting with piezoelectric phonons mediated through spin-orbit interactions were calculated using the formula derived from the projection-reduction method. The results showed that the temperature and magnetic field dependence of the relaxation times in InSb and InAs were similar. The piezoelectric material constants obtained by a comparison with the reported experimental result were P{sub pe}=4.0×10{sup 22} eV/m for InSb and P{sub pe}=1.2×10{sup 23} eV/m for InAs. The result also showed that the relaxation of the electron spin by the Elliot-Yafet process is more relevant for InSb than InAs at a low density.

  14. Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Benlamari, S.; Bendjeddou, H.; Boulechfar, R.; Amara Korba, S.; Meradji, H.; Ahmed, R.; Ghemid, S.; Khenata, R.; Omran, S. Bin

    2018-03-01

    A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew–Wang (PW) and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) are used. The three independent elastic constants (C 11, C 12, and C 44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a 0), bulk modulus (B 0), and its pressure derivative ({B}0^{\\prime }) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

  15. Beta electron fluxes inside a magnetic plasma cavern: Calculation and comparison with experiment

    NASA Astrophysics Data System (ADS)

    Stupitskii, E. L.; Smirnov, E. V.; Kulikova, N. A.

    2010-12-01

    We study the possibility of electrostatic blanking of beta electrons in the expanding spherical blob of a radioactive plasma in a rarefied ionosphere. From numerical studies on the dynamics of beta electrons departing a cavern, we obtain the form of a function that determines the portion of departing electrons and calculate the flux density of beta electrons inside the cavern in relation to the Starfish Prime nuclear blast. We show that the flux density of electrons in geomagnetic flux tubes and inside the cavern depend on a correct allowance for the quantity of beta electrons returning to the cavern. On the basis of a physical analysis, we determine the approximate criterion for the return of electrons from a geomagnetic flux tube to the cavern. We compare calculation results in terms of the flux density of beta electrons inside the cavern with the recently published experimental results from operation Starfish Prime.

  16. One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

    NASA Astrophysics Data System (ADS)

    Zacharias, Marios; Giustino, Feliciano

    2016-08-01

    Recently, Zacharias et al. [Phys. Rev. Lett. 115, 177401 (2015), 10.1103/PhysRevLett.115.177401] developed an ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work, the zero-point renormalization and the temperature dependence were obtained by sampling the nuclear wave functions using a stochastic approach. In the present work, we show that the stochastic sampling of Zacharias et al. can be replaced by fully deterministic supercell calculations based on a single optimal configuration of the atomic positions. We demonstrate that a single calculation is able to capture the temperature-dependent band-gap renormalization including quantum nuclear effects in direct-gap and indirect-gap semiconductors, as well as phonon-assisted optical absorption in indirect-gap semiconductors. In order to demonstrate this methodology, we calculate from first principles the temperature-dependent optical absorption spectra and the renormalization of direct and indirect band gaps in silicon, diamond, and gallium arsenide, and we obtain good agreement with experiment and with previous calculations. In this work we also establish the formal connection between the Williams-Lax theory of optical transitions and the related theories of indirect absorption by Hall, Bardeen, and Blatt, and of temperature-dependent band structures by Allen and Heine. The present methodology enables systematic ab initio calculations of optical absorption spectra at finite temperature, including both direct and indirect transitions. This feature will be useful for high-throughput calculations of optical properties at finite temperature and for calculating temperature-dependent optical properties using high-level theories such as G W and Bethe-Salpeter approaches.

  17. Importance of finite-temperature exchange correlation for warm dense matter calculations.

    PubMed

    Karasiev, Valentin V; Calderín, Lázaro; Trickey, S B

    2016-06-01

    The effects of an explicit temperature dependence in the exchange correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the Karasiev-Sjostrom-Dufty-Trickey (KSDT) finite-temperature local-density approximation (TLDA) XC functional [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.076403] parametrized from restricted path-integral Monte Carlo data on the homogeneous electron gas (HEG) and the conventional Monte Carlo parametrization ground-state LDA XC [Perdew-Zunger (PZ)] functional evaluated with T-dependent densities. Both Kohn-Sham (KS) and orbital-free density-functional theories are used, depending upon computational resource demands. Compared to the PZ functional, the KSDT functional generally lowers the dc electrical conductivity of low-density Al, yielding improved agreement with experiment. The greatest lowering is about 15% for T=15 kK. Correspondingly, the KS band structure of low-density fcc Al from the KSDT functional exhibits a clear increase in interband separation above the Fermi level compared to the PZ bands. In some density-temperature regimes, the deuterium equations of state obtained from the two XC functionals exhibit pressure differences as large as 4% and a 6% range of differences. However, the hydrogen principal Hugoniot is insensitive to the explicit XC T dependence because of cancellation between the energy and pressure-volume work difference terms in the Rankine-Hugoniot equation. Finally, the temperature at which the HEG becomes unstable is T≥7200 K for the T-dependent XC, a result that the ground-state XC underestimates by about 1000 K.

  18. Reduced model prediction of electron temperature profiles in microtearing-dominated National Spherical Torus eXperiment plasmas

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kaye, S. M.; Guttenfelder, W.; Bell, R. E.

    A representative H-mode discharge from the National Spherical Torus eXperiment is studied in detail to utilize it as a basis for a time-evolving prediction of the electron temperature profile using an appropriate reduced transport model. The time evolution of characteristic plasma variables such as βe, ν*e, the MHD α parameter, and the gradient scale lengths of Te, Ti, and ne were examined as a prelude to performing linear gyrokinetic calculations to determine the fastest growing micro instability at various times and locations throughout the discharge. The inferences from the parameter evolutions and the linear stability calculations were consistent. Early inmore » the discharge, when βe and ν*e were relatively low, ballooning parity modes were dominant. As time progressed and both βe and ν*e increased, microtearing became the dominant low-κθ mode, especially in the outer half of the plasma. There are instances in time and radius, however, where other modes, at higher-κθ, may, in addition to microtearing, be important for driving electron transport. Given these results, the Rebut-Lallia-Watkins (RLW) electron thermal diffusivity model, which is based on microtearing-induced transport, was used to predict the time-evolving electron temperature across most of the profile. The results indicate that RLW does a good job of predicting Te for times and locations where microtearing was determined to be important, but not as well when microtearing was predicted to be stable or subdominant.« less

  19. Correlations between wave activity and electron temperature in the Martian upper ionosphere

    NASA Astrophysics Data System (ADS)

    Fowler, Chris; Andersson, Laila; Ergun, Robert; Andrews, David

    2017-04-01

    Prior to the Mars Atmosphere and Volatile EvolutioN (MAVEN) mission, only two electron temperature profiles of the Martian ionosphere existed, made by the Viking landers in the late 70s. Since MAVENs arrival at Mars in late 2014, electron temperature (and density) profiles have been measured every orbit, once every 4.5 hours. Recent analysis of this new dataset has shown that the Martian ionospheric electron temperature is significantly warmer than expected by factors of 2-3 above the exobase and within the upper ionosphere. We present correlations between electron temperature and electric field wave power (also measured by MAVEN), and discuss the possibility that such waves (which are likely produced by the Mars-solar wind interaction) may drive electron heating and contribute to the observed high temperatures.

  20. Plasma potential and electron temperature evaluated by ball-pen and Langmuir probes in the COMPASS tokamak

    NASA Astrophysics Data System (ADS)

    Dimitrova, M.; Popov, Tsv K.; Adamek, J.; Kovačič, J.; Ivanova, P.; Hasan, E.; López-Bruna, D.; Seidl, J.; Vondráček, P.; Dejarnac, R.; Stöckel, J.; Imríšek, M.; Panek, R.; the COMPASS Team

    2017-12-01

    The radial distributions of the main plasma parameters in the scrape-off-layer of the COMPASS tokamak are measured during L-mode and H-mode regimes by using both Langmuir and ball-pen probes mounted on a horizontal reciprocating manipulator. The radial profile of the plasma potential derived previously from Langmuir probes data by using the first derivative probe technique is compared with data derived using ball-pen probes. A good agreement can be seen between the data acquired by the two techniques during the L-mode discharge and during the H-mode regime within the inter-ELM periods. In contrast with the first derivative probe technique, the ball-pen probe technique does not require a swept voltage and, therefore, the temporal resolution is only limited by the data acquisition system. In the electron temperature evaluation, in the far scrape-off layer and in the limiter shadow, where the electron energy distribution is Maxwellian, the results from both techniques match well. In the vicinity of the last closed flux surface, where the electron energy distribution function is bi-Maxwellian, the ball-pen probe technique results are in agreement with the high-temperature components of the electron distribution only. We also discuss the application of relatively large Langmuir probes placed in parallel and perpendicularly to the magnetic field lines to studying the main plasma parameters. The results obtained by the two types of the large probes agree well. They are compared with Thomson scattering data for electron temperatures and densities. The results for the electron densities are compared also with the results from ASTRA code calculation of the electron source due to the ionization of the neutrals by fast electrons and the origin of the bi-Maxwellian electron energy distribution function is briefly discussed.

  1. Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mehmood, Faisal; General Dynamics Information Technology, Inc., Dayton, Ohio 45433; Pachter, Ruth, E-mail: ruth.pachter@us.af.mil

    Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green'smore » (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G{sub 0}W{sub 0}, GW{sub 0} to partially self-consistent sc-GW{sub 0}, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW{sub 0}-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.« less

  2. Determining coronal electron temperatures from observations with UVCS/SOHO

    NASA Technical Reports Server (NTRS)

    Fineschi, S.; Esser, R.; Habbal, S. R.; Karovska, M.; Romoli, M.; Strachan, L.; Kohl, J. L.; Huber, M. C. E.

    1995-01-01

    The electron temperature is a fundamental physical parameter of the coronal plasma. Currently, there are no direct measurements of this quantity in the extended corona. Observations with the Ultraviolet Coronagraph Spectrometer (UVCS) aboard the upcoming Solar and Heliospheric Observatory (SOHO) mission can provide the most direct determination of the electron kinetic temperature (or, more precisely, the electron velocity distribution along the line of sight). This measurement is based on the observation of the Thomson-scattered Lyman alpha (Ly-alpha) profile. This observation is made particularly challenging by the fact that the integrated intensity of the electron-scattered Ly-alpha line is about 10(exp 3) times fainter than that of the resonantly-scattered Ly-alpha component. In addition, the former is distributed across 50 A (FWHM), unlike the latter that is concentrated in 1 A. These facts impose stringent requirements on the stray-light rejection properties of the coronagraph/spectrometer, and in particular on the requirements for the grating. We make use of laboratory measurements of the UVCS Ly-alpha grating stray-light, and of simulated electron-scattered Ly-alpha profiles to estimate the expected confidence levels of electron temperature determination. Models of different structures typical of the corona (e.g., streamers, coronal holes) are used for this parameter study.

  3. Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range

    NASA Astrophysics Data System (ADS)

    Eggenberger, Rolf; Gerber, Stefan; Huber, Hanspeter; Searles, Debra; Welker, Marc

    1992-08-01

    The shear viscosity is calculated ab initio for the liquid and hypercritical state, i.e. a previously published potential for Ne 2, obtained from ab initio calculations including electron correlation, is used in classical equilibrium molecular dynamics simulations to obtain the shear viscosity from a Green-Kubo integral. The quality of the results is quite uniform over a large pressure range up to 1000 MPa and a wide temperature range from 26 to 600 K. In most cases the calculated shear viscosity deviates by less than 10% from the experimental value, in general the error being only a few percent.

  4. Electronic structure and electron-phonon interaction in hexagonal yttrium by density functional calculations

    NASA Astrophysics Data System (ADS)

    Singh, Prabhakar P.

    2007-03-01

    To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal-close-packed (hcp) yttrium, stable at ambient pressure, and double hexagonal-close-packed (dhcp) yttrium, stable up to around 44GPa , using density-functional-based methods. Our results show that as one goes from hcp yttrium to dhcp yttrium, there are (i) a substantial charge transfer from s→d with extensive modifications of the d band and a sizable reduction in the density of states at the Fermi energy, (ii) a substantial stiffening of phonon modes with the electron-phonon coupling covering the entire frequency range, and (iii) an increase in the electron-phonon coupling constant λ from 0.55 to 1.24, leading to a change in the superconducting transition temperature Tc from 0.3to15.3K for μ*=0.2 .

  5. Temperature dependences of the time of electron-electron interactions in two-dimensional heterojunction

    NASA Astrophysics Data System (ADS)

    Bukhenskyy, K. V.; Dubois, A. B.; Kucheryavyy, S. I.; Mashnina, S. N.; Safoshkin, A. S.; Baukov, A. A.; Shchigorev, E. Yu

    2017-12-01

    The article discusses the joint solution of the Schrödinger and Poisson equations for two-dimensional semiconductor heterojunction. The application of a triangular potential of well approximation for the calculation of the electron-electron interaction is offered in the paper. The influence of the parameters of the selected approximation was analyzed.

  6. Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures.

    PubMed

    Cochrane, T T; Cochrane, T A

    2016-01-01

    To demonstrate that the authors' new "aqueous solution vs pure water" equation to calculate osmotic potential may be used to calculate the osmotic potentials of inorganic and organic aqueous solutions over wide ranges of solute concentrations and temperatures. Currently, the osmotic potentials of solutions used for medical purposes are calculated from equations based on the thermodynamics of the gas laws which are only accurate at low temperature and solute concentration levels. Some solutions used in medicine may need their osmotic potentials calculated more accurately to take into account solute concentrations and temperatures. The authors experimented with their new equation for calculating the osmotic potentials of inorganic and organic aqueous solutions up to and beyond body temperatures by adjusting three of its factors; (a) the volume property of pure water, (b) the number of "free" water molecules per unit volume of solution, "Nf," and (c) the "t" factor expressing the cooperative structural relaxation time of pure water at given temperatures. Adequate information on the volume property of pure water at different temperatures is available in the literature. However, as little information on the relative densities of inorganic and organic solutions, respectively, at varying temperatures needed to calculate Nf was available, provisional equations were formulated to approximate values. Those values together with tentative t values for different temperatures chosen from values calculated by different workers were substituted into the authors' equation to demonstrate how osmotic potentials could be estimated over temperatures up to and beyond bodily temperatures. The provisional equations formulated to calculate Nf, the number of free water molecules per unit volume of inorganic and organic solute solutions, respectively, over wide concentration ranges compared well with the calculations of Nf using recorded relative density data at 20 °C. They were

  7. Electron-Temperature Dependence of the Recombination of NH4(+)((NH3)(sub n) Ions with Electrons

    NASA Technical Reports Server (NTRS)

    Skrzypkowski, M. P.; Johnson, R.

    1997-01-01

    The two-body recombination of NH4(+)(NH3)(sub 2,3) cluster-ions with electrons has been studied in an afterglow experiment in which the electron temperature T, was elevated by radio-frequency heating from 300 K up to 900 K. The recombination coefficients for the n = 2 and n = 3 cluster ions were found to be equal, alpha(sub 2, sup(2)) = alpha(sub 3, sup(2)) = (4.8 +/- 0.5) x 10(exp - 6)cu cm/s, and to vary with electron temperature as T(sub c, sup -0.65) rather than to be nearly temperature-independent as had been inferred from measurements in microwave-heated plasmas.

  8. Calculation of the superconducting transition temperature of a graphene layer doped with titanium and palladium

    NASA Astrophysics Data System (ADS)

    Vazquez, Gerardo; Magana, Fernando; Salas-Torres, Osiris

    We explore the structural interactions between graphene and transition metals such as palladium (Pd) and titanium (Ti) and the possibility of inducing superconductivity in a graphene sheet in two cases, one by doping its surface with palladium atoms sit on the center of the hexagons of the graphene layer and other by covering the graphene layer with two layers of titanium metal atoms. The results here were obtained from first-principles density functional theory in the local density approximation. The Quantum-Espresso package was used with norm conserving pseudopotentials. All of the structures considered were relaxed to their minimum energy configuration. Phonon frequencies were calculated using the linear-response technique on several phonon wave-vector mesh. The electron-phonon coupling parameter was calculated with several electron momentum k-mesh. The superconducting critical temperature was estimated using the Allen-Dynes formula with μ* = 0.1 - 0.15. We note that palladium and titanium are good candidate materials to show a metal-to-superconductor transition. We thank Dirección General de Asuntos del Personal Académico de la Universidad Nacional Autónoma de México, partial financial support by Grant IN-106514 and we also thank Miztli Super-Computing center the technical assistance.

  9. Electron-cyclotron absorption in high-temperature plasmas: quasi-exact analytical evaluation and comparative numerical analysis

    NASA Astrophysics Data System (ADS)

    Albajar, F.; Bertelli, N.; Bornatici, M.; Engelmann, F.

    2007-01-01

    On the basis of the electromagnetic energy balance equation, a quasi-exact analytical evaluation of the electron-cyclotron (EC) absorption coefficient is performed for arbitrary propagation (with respect to the magnetic field) in a (Maxwellian) magneto-plasma for the temperature range of interest for fusion reactors (in which EC radiation losses tend to be important in the plasma power balance). The calculation makes use of Bateman's expansion for the product of two Bessel functions, retaining the lowest-order contribution. The integration over electron momentum can then be carried out analytically, fully accounting for finite Larmor radius effects in this approximation. On the basis of the analytical expressions for the EC absorption coefficients of both the extraordinary and ordinary modes thus obtained, (i) for the case of perpendicular propagation simple formulae are derived for both modes and (ii) a numerical analysis of the angular distribution of EC absorption is carried out. An assessment of the accuracy of asymptotic expressions that have been given earlier is also performed, showing that these approximations can be usefully applied for calculating EC power losses from reactor-grade plasmas. Presented in part at the 14th Joint Workshop on Electron Cyclotron Emission and Electron Cyclotron Resonance Heating, Santorini, Greece, 9-12 May 2006.

  10. Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sharkey, Keeper L.; Pavanello, Michele; Bubin, Sergiy

    2009-12-15

    A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with two p electrons or a single d electron have been derived and implemented. The Hamiltonian used in the approach was obtained by rigorously separating the center-of-mass motion and it explicitly depends on the finite mass of the nucleus. The approach was employed to perform test calculations on the isotopes of the carbon atom in their ground electronic states and to determine the finite-nuclear-mass corrections for these states.

  11. Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals.

    PubMed

    Viñes, Francesc; Illas, Francesc

    2017-03-30

    The atomic and electronic structure of stoichiometric and reduced ZnO wurtzite has been studied using a periodic relativistic all electron hybrid density functional (PBE0) approach and numeric atom-centered orbital basis set with quality equivalent to aug-cc-pVDZ. To assess the importance of relativistic effects, calculations were carried out without and with explicit inclusion of relativistic effects through the zero order regular approximation. The calculated band gap is ∼0.2 eV smaller than experiment, close to previous PBE0 results including relativistic calculation through the pseudopotential and ∼0.25 eV smaller than equivalent nonrelativistic all electron PBE0 calculations indicating possible sources of error in nonrelativistic all electron density functional calculations for systems containing elements with relatively high atomic number. The oxygen vacancy formation energy converges rather fast with the supercell size, the predicted value agrees with previously hybrid density functional calculations and analysis of the electronic structure evidences the presence of localized electrons at the vacancy site with a concomitant well localized peak in the density of states ∼0.5 eV above the top of the valence band and a significant relaxation of the Zn atoms near to the oxygen vacancy. Finally, present work shows that accurate results can be obtained in systems involving large supercells containing up to ∼450 atoms using a numeric atomic-centered orbital basis set within a full all electron description including scalar relativistic effects at an affordable cost. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  12. Electronic structure calculation by nonlinear optimization: Application to metals

    NASA Astrophysics Data System (ADS)

    Benedek, R.; Min, B. I.; Woodward, C.; Garner, J.

    1988-04-01

    There is considerable interest in the development of novel algorithms for the calculation of electronic structure (e.g., at the level of the local-density approximation of density-functional theory). In this paper we consider a first-order equation-of-motion method. Two methods of solution are described, one proposed by Williams and Soler, and the other base on a Born-Dyson series expansion. The extension of the approach to metallic systems is outlined and preliminary numerical calculations for Zintl-phase NaTl are presented.

  13. Calculating electronic tunnel currents in networks of disordered irregularly shaped nanoparticles by mapping networks to arrays of parallel nonlinear resistors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Aghili Yajadda, Mir Massoud

    2014-10-21

    We have shown both theoretically and experimentally that tunnel currents in networks of disordered irregularly shaped nanoparticles (NPs) can be calculated by considering the networks as arrays of parallel nonlinear resistors. Each resistor is described by a one-dimensional or a two-dimensional array of equal size nanoparticles that the tunnel junction gaps between nanoparticles in each resistor is assumed to be equal. The number of tunnel junctions between two contact electrodes and the tunnel junction gaps between nanoparticles are found to be functions of Coulomb blockade energies. In addition, the tunnel barriers between nanoparticles were considered to be tilted at highmore » voltages. Furthermore, the role of thermal expansion coefficient of the tunnel junction gaps on the tunnel current is taken into account. The model calculations fit very well to the experimental data of a network of disordered gold nanoparticles, a forest of multi-wall carbon nanotubes, and a network of few-layer graphene nanoplates over a wide temperature range (5-300 K) at low and high DC bias voltages (0.001 mV–50 V). Our investigations indicate, although electron cotunneling in networks of disordered irregularly shaped NPs may occur, non-Arrhenius behavior at low temperatures cannot be described by the cotunneling model due to size distribution in the networks and irregular shape of nanoparticles. Non-Arrhenius behavior of the samples at zero bias voltage limit was attributed to the disorder in the samples. Unlike the electron cotunneling model, we found that the crossover from Arrhenius to non-Arrhenius behavior occurs at two temperatures, one at a high temperature and the other at a low temperature.« less

  14. Electron-Atom Ionization Calculations using Propagating Exterior Complex Scaling

    NASA Astrophysics Data System (ADS)

    Bartlett, Philip

    2007-10-01

    The exterior complex scaling method (Science 286 (1999) 2474), pioneered by Rescigno, McCurdy and coworkers, provided highly accurate ab initio solutions for electron-hydrogen collisions by directly solving the time-independent Schr"odinger equation in coordinate space. An extension of this method, propagating exterior complex scaling (PECS), was developed by Bartlett and Stelbovics (J. Phys. B 37 (2004) L69, J. Phys. B 39 (2006) R379) and has been demonstrated to provide computationally efficient and accurate calculations of ionization and scattering cross sections over a large range of energies below, above and near the ionization threshold. An overview of the PECS method for three-body collisions and the computational advantages of its propagation and iterative coupling techniques will be presented along with results of: (1) near-threshold ionization of electron-hydrogen collisions and the Wannier threshold laws, (2) scattering cross section resonances below the ionization threshold, and (3) total and differential cross sections for electron collisions with excited targets and hydrogenic ions from low through to high energies. Recently, the PECS method has been extended to solve four-body collisions using time-independent methods in coordinate space and has initially been applied to the s-wave model for electron-helium collisions. A description of the extensions made to the PECS method to facilitate these significantly more computationally demanding calculations will be given, and results will be presented for elastic, single-excitation, double-excitation, single-ionization and double-ionization collisions.

  15. Calculation of the critical temperature of a dilute Bose gas in the Bogoliubov approximation

    NASA Astrophysics Data System (ADS)

    Napiórkowski, M.; Reuvers, R.; Solovej, J. P.

    2018-01-01

    Following an earlier calculation in 3D, we calculate the 2D critical temperature of a dilute, translation-invariant Bose gas using a variational formulation of the Bogoliubov approximation introduced by Critchley and Solomon in 1976. This provides the first analytical calculation of the Kosterlitz-Thouless transition temperature that includes the constant in the logarithm.

  16. Cyclic evolution of the electron temperature and density in dusty low-pressure radio frequency plasmas with pulsed injection of hexamethyldisiloxane

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Garofano, V.; Stafford, L., E-mail: luc.stafford@umontreal.ca, E-mail: kremena.makasheva@laplace.univ-tlse.fr; Despax, B.

    2015-11-02

    Optical emission spectroscopy was used to analyze the very-low-frequency cyclic evolution of the electron energy and density caused by repetitive formation and loss of dust nanoparticles in argon plasmas with pulsed injection of hexamethyldisiloxane (HMDSO, [CH{sub 3}]{sub 6}Si{sub 2}O). After elaborating a Boltzmann diagram for Ar high-lying levels and a collisional-radiative model for Ar 2p (Paschen notation) states, temperatures characterizing the low- and high-energy parts of the electron population were calculated. Relative electron densities were also estimated from relative line emission intensities. Both temperatures increase when the dust occupation increases, and then decrease when dust is lost. The opposite trendmore » was observed for the electron density. Such cyclic behaviors of the electron energy and electron density in the HMDSO-containing plasmas are in good agreement with the evolution processes in dusty plasmas, in which the formation of negative ions followed by an electron attachment on the surfaces of the nanoparticles is a critical phenomenon driving dust growth.« less

  17. Theoretical investigations of molecular wires: Electronic spectra and electron transport

    NASA Astrophysics Data System (ADS)

    Palma, Julio Leopoldo

    The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected to aluminum electrodes. The electronic absorption spectra of the Nanostar (a phenylene-ethynylene dendrimer attached to an ethynylperylene chromophore) were calculated using a sequential Molecular Dynamics/Quantum Mechanics (MD/QM) method to perform an analysis of the temperature dependence of the electronic absorption process. We modeled the Nanostar as a series of connected units, and performed MD simulations for each chromophore at 10 K and 300 K to study how the temperature affected the structures and, consequently, the spectra. The absorption spectra of the Nanostar were computed using an ensemble of 8000 structures for each chromophore. Quantum Mechanical (QM) ZINDO/S calculations were performed for each conformation in the ensemble, including 16 excited states, for a total of 128,000 excitation energies. The spectral intensity was then scaled linearly with the number of conjugated units. Our calculations for both the individual chromophores and the Nanostar, are in good agreement with experiments. We explain in detail the effects of temperature and the consequences for the absorption process. The second part of this thesis presents a study of the effects of chemical substituents on the electron transport properties of the azobenzene molecule, which has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations (cis and trans) in its electronic ground state, with considerable differences in their conductance. The electron transport properties were calculated using first-principles methods combining non-equilibrium Green's function (NEGF) techniques with density functional theory (DFT). For the azobenzene studies, we included electron-donating groups and electron-withdrawing groups in meta- and ortho-positions with

  18. Electronic, magnetic properties and phase diagrams of system with Fe4N compound: An ab initio calculations and Monte Carlo study

    NASA Astrophysics Data System (ADS)

    Masrour, R.; Jabar, A.; Hlil, E. K.

    2018-05-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate the electronic and magnetic properties of the Fe4N compound. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between Fe(I) and Fe(II) in Fe4N compound. We have used the obtained data from abinitio calculations as an input in Monte Carlo simulation to calculate the magnetic properties of this compounds such as the ground state phase diagrams, total and partial magnetization of Fe(I) and Fe(II) as well as the transition temperatures are computed. The variation of magnetization with the crystal field are also studied. The magnetic hysteresis cycle of the same Fe4N compound are determined for different values of temperatures and crystal field values. The two-step hysteresis loop are evidenced, which is typical for Fe4N structure. The ferromagnetic and superparamagnetic phase is observed as well.

  19. Increased Electron-Accepting and Decreased Electron-Donating Capacities of Soil Humic Substances in Response to Increasing Temperature.

    PubMed

    Tan, Wenbing; Xi, Beidou; Wang, Guoan; Jiang, Jie; He, Xiaosong; Mao, Xuhui; Gao, Rutai; Huang, Caihong; Zhang, Hui; Li, Dan; Jia, Yufu; Yuan, Ying; Zhao, Xinyu

    2017-03-21

    The electron transfer capacities (ETCs) of soil humic substances (HSs) are linked to the type and abundance of redox-active functional moieties in their structure. Natural temperature can affect the chemical structure of natural organic matter by regulating their oxidative transformation and degradation in soil. However, it is unclear if there is a direct correlation between ETC of soil HS and mean annual temperature. In this study, we assess the response of the electron-accepting and -donating capacities (EAC and EDC) of soil HSs to temperature by analyzing HSs extracted from soil set along glacial-interglacial cycles through loess-palaeosol sequences and along natural temperature gradients through latitude and altitude transects. We show that the EAC and EDC of soil HSs increase and decrease, respectively, with increasing temperature. Increased temperature facilitates the prevalence of oxidative degradation and transformation of HS in soils, thus potentially promoting the preferentially oxidative degradation of phenol moieties of HS or the oxidative transformation of electron-donating phenol moieties to electron-accepting quinone moieties in the HS structure. Consequently, the EAC and EDC of HSs in soil increase and decrease, respectively. The results of this study could help to understand biogeochemical processes, wherein the redox functionality of soil organic matter is involved in the context of increasing temperature.

  20. Electron impact excitation of N IV: calculations with the DARC code and a comparison with ICFT results

    NASA Astrophysics Data System (ADS)

    Aggarwal, K. M.; Keenan, F. P.; Lawson, K. D.

    2016-10-01

    There have been discussions in the recent literature regarding the accuracy of the available electron impact excitation rates (equivalently effective collision strengths Υ) for transitions in Be-like ions. In the present paper we demonstrate, once again, that earlier results for Υ are indeed overestimated (by up to four orders of magnitude), for over 40 per cent of transitions and over a wide range of temperatures. To do this we have performed two sets of calculations for N IV, with two different model sizes consisting of 166 and 238 fine-structure energy levels. As in our previous work, for the determination of atomic structure the GRASP (General-purpose Relativistic Atomic Structure Package) is adopted and for the scattering calculations (the standard and parallelised versions of) the Dirac Atomic R-matrix Code (DARC) are employed. Calculations for collision strengths and effective collision strengths have been performed over a wide range of energy (up to 45 Ryd) and temperature (up to 2.0 × 106 K), useful for applications in a variety of plasmas. Corresponding results for energy levels, lifetimes and A-values for all E1, E2, M1 and M2 transitions among 238 levels of N IV are also reported.

  1. Evaluation of COTS Electronic Parts for Extreme Temperature Use in NASA Missions

    NASA Technical Reports Server (NTRS)

    Patterson, Richard L.; Hammoud, Ahmad; Elbuluk, Malik

    2008-01-01

    Electronic systems capable of extreme temperature operation are required for many future NASA space exploration missions where it is desirable to have smaller, lighter, and less expensive spacecraft and probes. Presently, spacecraft on-board electronics are maintained at about room temperature by use of thermal control systems. An Extreme Temperature Electronics Program at the NASA Glenn Research Center focuses on development of electronics suitable for space exploration missions. The effects of exposure to extreme temperatures and thermal cycling are being investigated for commercial-off-the-shelf components as well as for components specially developed for harsh environments. An overview of this program along with selected data is presented.

  2. Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cochrane, T. T., E-mail: agteca@hotmail.com; Cochrane, T. A., E-mail: tom.cochrane@canterbury.ac.nz

    Purpose: To demonstrate that the authors’ new “aqueous solution vs pure water” equation to calculate osmotic potential may be used to calculate the osmotic potentials of inorganic and organic aqueous solutions over wide ranges of solute concentrations and temperatures. Currently, the osmotic potentials of solutions used for medical purposes are calculated from equations based on the thermodynamics of the gas laws which are only accurate at low temperature and solute concentration levels. Some solutions used in medicine may need their osmotic potentials calculated more accurately to take into account solute concentrations and temperatures. Methods: The authors experimented with their newmore » equation for calculating the osmotic potentials of inorganic and organic aqueous solutions up to and beyond body temperatures by adjusting three of its factors; (a) the volume property of pure water, (b) the number of “free” water molecules per unit volume of solution, “N{sub f},” and (c) the “t” factor expressing the cooperative structural relaxation time of pure water at given temperatures. Adequate information on the volume property of pure water at different temperatures is available in the literature. However, as little information on the relative densities of inorganic and organic solutions, respectively, at varying temperatures needed to calculate N{sub f} was available, provisional equations were formulated to approximate values. Those values together with tentative t values for different temperatures chosen from values calculated by different workers were substituted into the authors’ equation to demonstrate how osmotic potentials could be estimated over temperatures up to and beyond bodily temperatures. Results: The provisional equations formulated to calculate N{sub f}, the number of free water molecules per unit volume of inorganic and organic solute solutions, respectively, over wide concentration ranges compared well with the calculations of

  3. EHW Approach to Temperature Compensation of Electronics

    NASA Technical Reports Server (NTRS)

    Stoica, Adrian

    2004-01-01

    Efforts are under way to apply the concept of evolvable hardware (EHW) to compensate for variations, with temperature, in the operational characteristics of electronic circuits. To maintain the required functionality of a given circuit at a temperature above or below the nominal operating temperature for which the circuit was originally designed, a new circuit would be evolved; moreover, to obtain the required functionality over a very wide temperature range, there would be evolved a number of circuits, each of which would satisfy the performance requirements over a small part of the total temperature range. The basic concepts and some specific implementations of EHW were described in a number of previous NASA Tech Briefs articles, namely, "Reconfigurable Arrays of Transistors for Evolvable Hardware" (NPO-20078), Vol. 25, No. 2 (February 2001), page 36; Evolutionary Automated Synthesis of Electronic Circuits (NPO- 20535), Vol. 26, No. 7 (July 2002), page 37; "Designing Reconfigurable Antennas Through Hardware Evolution" (NPO-20666), Vol. 26, No. 7 (July 2002), page 38; "Morphing in Evolutionary Synthesis of Electronic Circuits" (NPO-20837), Vol. 26, No. 8 (August 2002), page 31; "Mixtrinsic Evolutionary Synthesis of Electronic Circuits" (NPO-20773) Vol. 26, No. 8 (August 2002), page 32; and "Synthesis of Fuzzy-Logic Circuits in Evolvable Hardware" (NPO-21095) Vol. 26, No. 11 (November 2002), page 38. To recapitulate from the cited prior articles: EHW is characterized as evolutionary in a quasi-genetic sense. The essence of EHW is to construct and test a sequence of populations of circuits that function as incrementally better solutions of a given design problem through the selective, repetitive connection and/or disconnection of capacitors, transistors, amplifiers, inverters, and/or other circuit building blocks. The connection and disconnection can be effected by use of field-programmable transistor arrays (FPTAs). The evolution is guided by a search

  4. A more accurate scheme for calculating Earth's skin temperature

    NASA Astrophysics Data System (ADS)

    Tsuang, Ben-Jei; Tu, Chia-Ying; Tsai, Jeng-Lin; Dracup, John A.; Arpe, Klaus; Meyers, Tilden

    2009-02-01

    The theoretical framework of the vertical discretization of a ground column for calculating Earth’s skin temperature is presented. The suggested discretization is derived from the evenly heat-content discretization with the optimal effective thickness for layer-temperature simulation. For the same level number, the suggested discretization is more accurate in skin temperature as well as surface ground heat flux simulations than those used in some state-of-the-art models. A proposed scheme (“op(3,2,0)”) can reduce the normalized root-mean-square error (or RMSE/STD ratio) of the calculated surface ground heat flux of a cropland site significantly to 2% (or 0.9 W m-2), from 11% (or 5 W m-2) by a 5-layer scheme used in ECMWF, from 19% (or 8 W m-2) by a 5-layer scheme used in ECHAM, and from 74% (or 32 W m-2) by a single-layer scheme used in the UCLA GCM. Better accuracy can be achieved by including more layers to the vertical discretization. Similar improvements are expected for other locations with different land types since the numerical error is inherited into the models for all the land types. The proposed scheme can be easily implemented into state-of-the-art climate models for the temperature simulation of snow, ice and soil.

  5. Multiconfiguration calculations of electronic isotope shift factors in Al i

    NASA Astrophysics Data System (ADS)

    Filippin, Livio; Beerwerth, Randolf; Ekman, Jörgen; Fritzsche, Stephan; Godefroid, Michel; Jönsson, Per

    2016-12-01

    The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying levels of neutral aluminium. These electronic quantities together with observed isotope shifts between different pairs of isotopes provide the changes in mean-square charge radii of the atomic nuclei. Two computational approaches are adopted for the estimation of the mass- and field-shift factors. Within these approaches, different models for electron correlation are explored in a systematic way to determine a reliable computational strategy and to estimate theoretical error bars of the isotope shift factors.

  6. High Temperature Electronics for Intelligent Harsh Environment Sensors

    NASA Technical Reports Server (NTRS)

    Evans, Laura J.

    2008-01-01

    The development of intelligent instrumentation systems is of high interest in both public and private sectors. In order to obtain this ideal in extreme environments (i.e., high temperature, extreme vibration, harsh chemical media, and high radiation), both sensors and electronics must be developed concurrently in order that the entire system will survive for extended periods of time. The semiconductor silicon carbide (SiC) has been studied for electronic and sensing applications in extreme environment that is beyond the capability of conventional semiconductors such as silicon. The advantages of SiC over conventional materials include its near inert chemistry, superior thermomechanical properties in harsh environments, and electronic properties that include high breakdown voltage and wide bandgap. An overview of SiC sensors and electronics work ongoing at NASA Glenn Research Center (NASA GRC) will be presented. The main focus will be two technologies currently being investigated: 1) harsh environment SiC pressure transducers and 2) high temperature SiC electronics. Work highlighted will include the design, fabrication, and application of SiC sensors and electronics, with recent advancements in state-of-the-art discussed as well. These combined technologies are studied for the goal of developing advanced capabilities for measurement and control of aeropropulsion systems, as well as enhancing tools for exploration systems.

  7. Pencil-beam redefinition algorithm dose calculations for electron therapy treatment planning

    NASA Astrophysics Data System (ADS)

    Boyd, Robert Arthur

    2001-08-01

    The electron pencil-beam redefinition algorithm (PBRA) of Shiu and Hogstrom has been developed for use in radiotherapy treatment planning (RTP). Earlier studies of Boyd and Hogstrom showed that the PBRA lacked an adequate incident beam model, that PBRA might require improved electron physics, and that no data existed which allowed adequate assessment of the PBRA-calculated dose accuracy in a heterogeneous medium such as one presented by patient anatomy. The hypothesis of this research was that by addressing the above issues the PBRA-calculated dose would be accurate to within 4% or 2 mm in regions of high dose gradients. A secondary electron source was added to the PBRA to account for collimation-scattered electrons in the incident beam. Parameters of the dual-source model were determined from a minimal data set to allow ease of beam commissioning. Comparisons with measured data showed 3% or better dose accuracy in water within the field for cases where 4% accuracy was not previously achievable. A measured data set was developed that allowed an evaluation of PBRA in regions distal to localized heterogeneities. Geometries in the data set included irregular surfaces and high- and low-density internal heterogeneities. The data was estimated to have 1% precision and 2% agreement with accurate, benchmarked Monte Carlo (MC) code. PBRA electron transport was enhanced by modeling local pencil beam divergence. This required fundamental changes to the mathematics of electron transport (divPBRA). Evaluation of divPBRA with the measured data set showed marginal improvement in dose accuracy when compared to PBRA; however, 4% or 2mm accuracy was not achieved by either PBRA version for all data points. Finally, PBRA was evaluated clinically by comparing PBRA- and MC-calculated dose distributions using site-specific patient RTP data. Results show PBRA did not agree with MC to within 4% or 2mm in a small fraction (<3%) of the irradiated volume. Although the hypothesis of the

  8. Electron temperature gradient scale at collisionless shocks.

    PubMed

    Schwartz, Steven J; Henley, Edmund; Mitchell, Jeremy; Krasnoselskikh, Vladimir

    2011-11-18

    Shock waves are ubiquitous in space and astrophysics. They transform directed flow energy into thermal energy and accelerate energetic particles. The energy repartition is a multiscale process related to the spatial and temporal structure of the electromagnetic fields within the shock layer. While large scale features of ion heating are known, the electron heating and smaller scale fields remain poorly understood. We determine for the first time the scale of the electron temperature gradient via electron distributions measured in situ by the Cluster spacecraft. Half of the electron heating coincides with a narrow layer several electron inertial lengths (c/ω(pe)) thick. Consequently, the nonlinear steepening is limited by wave dispersion. The dc electric field must also vary over these small scales, strongly influencing the efficiency of shocks as cosmic ray accelerators.

  9. Functional renormalization group approach to electronic structure calculations for systems without translational symmetry

    NASA Astrophysics Data System (ADS)

    Seiler, Christian; Evers, Ferdinand

    2016-10-01

    A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG flow is organized in the energy-domain rather than in k space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band structure, such as disordered metals or molecules. The energy-domain FRG (ɛ FRG) presented here accounts for Fermi-liquid corrections to quasiparticle energies and particle-hole excitations. It goes beyond the state of the art G W -BSE , because in ɛ FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on the density matrix renormalization group is presented. Similar to the conventional FRG, also the ɛ FRG is able to signalize the vicinity of an instability of the Fermi-liquid fixed point via runaway flow of the corresponding interaction vertex. Embarking upon this fact, in an application of ɛ FRG to the spinless disordered Hubbard model we calculate its phase boundary in the plane spanned by the interaction and disorder strength. Finally, an extension of the approach to finite temperatures and spin S =1 /2 is also given.

  10. Reduced model prediction of electron temperature profiles in microtearing-dominated National Spherical Torus eXperiment plasmas

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kaye, S. M., E-mail: skaye@pppl.gov; Guttenfelder, W.; Bell, R. E.

    A representative H-mode discharge from the National Spherical Torus eXperiment is studied in detail to utilize it as a basis for a time-evolving prediction of the electron temperature profile using an appropriate reduced transport model. The time evolution of characteristic plasma variables such as β{sub e}, ν{sub e}{sup ∗}, the MHD α parameter, and the gradient scale lengths of T{sub e}, T{sub i}, and n{sub e} were examined as a prelude to performing linear gyrokinetic calculations to determine the fastest growing micro instability at various times and locations throughout the discharge. The inferences from the parameter evolutions and the linear stabilitymore » calculations were consistent. Early in the discharge, when β{sub e} and ν{sub e}{sup ∗} were relatively low, ballooning parity modes were dominant. As time progressed and both β{sub e} and ν{sub e}{sup ∗} increased, microtearing became the dominant low-k{sub θ} mode, especially in the outer half of the plasma. There are instances in time and radius, however, where other modes, at higher-k{sub θ}, may, in addition to microtearing, be important for driving electron transport. Given these results, the Rebut-Lallia-Watkins (RLW) electron thermal diffusivity model, which is based on microtearing-induced transport, was used to predict the time-evolving electron temperature across most of the profile. The results indicate that RLW does a good job of predicting T{sub e} for times and locations where microtearing was determined to be important, but not as well when microtearing was predicted to be stable or subdominant.« less

  11. Calculations of atmospheric transmittance in the 11 micrometer window for estimating skin temperature from VISSR infrared brightness temperatures

    NASA Technical Reports Server (NTRS)

    Chesters, D.

    1984-01-01

    An algorithm for calculating the atmospheric transmittance in the 10 to 20 micro m spectral band from a known temperature and dewpoint profile, and then using this transmittance to estimate the surface (skin) temperature from a VISSR observation in the 11 micro m window is presented. Parameterizations are drawn from the literature for computing the molecular absorption due to the water vapor continuum, water vapor lines, and carbon dioxide lines. The FORTRAN code is documented for this application, and the sensitivity of the derived skin temperature to variations in the model's parameters is calculated. The VISSR calibration uncertainties are identified as the largest potential source of error.

  12. Tests for coronal electron temperature signatures in suprathermal electron populations at 1 AU

    NASA Astrophysics Data System (ADS)

    Macneil, Allan R.; Owen, Christopher J.; Wicks, Robert T.

    2017-12-01

    The development of knowledge of how the coronal origin of the solar wind affects its in situ properties is one of the keys to understanding the relationship between the Sun and the heliosphere. In this paper, we analyse ACE/SWICS and WIND/3DP data spanning > 12 years, and test properties of solar wind suprathermal electron distributions for the presence of signatures of the coronal temperature at their origin which may remain at 1 AU. In particular we re-examine a previous suggestion that these properties correlate with the oxygen charge state ratio O7+ / O6+, an established proxy for coronal electron temperature. We find only a very weak but variable correlation between measures of suprathermal electron energy content and O7+ / O6+. The weak nature of the correlation leads us to conclude, in contrast to earlier results, that an initial relationship with core electron temperature has the possibility to exist in the corona, but that in most cases no strong signatures remain in the suprathermal electron distributions at 1 AU. It cannot yet be confirmed whether this is due to the effects of coronal conditions on the establishment of this relationship or due to the altering of the electron distributions by processing during transport in the solar wind en route to 1 AU. Contrasting results for the halo and strahl population favours the latter interpretation. Confirmation of this will be possible using Solar Orbiter data (cruise and nominal mission phase) to test whether the weakness of the relationship persists over a range of heliocentric distances. If the correlation is found to strengthen when closer to the Sun, then this would indicate an initial relationship which is being degraded, perhaps by wave-particle interactions, en route to the observer.

  13. Whistler waves with electron temperature anisotropy and non-Maxwellian distribution functions

    NASA Astrophysics Data System (ADS)

    Malik, M. Usman; Masood, W.; Qureshi, M. N. S.; Mirza, Arshad M.

    2018-05-01

    The previous works on whistler waves with electron temperature anisotropy narrated the dependence on plasma parameters, however, they did not explore the reasons behind the observed differences. A comparative analysis of the whistler waves with different electron distributions has not been made to date. This paper attempts to address both these issues in detail by making a detailed comparison of the dispersion relations and growth rates of whistler waves with electron temperature anisotropy for Maxwellian, Cairns, kappa and generalized (r, q) distributions by varying the key plasma parameters for the problem under consideration. It has been found that the growth rate of whistler instability is maximum for flat-topped distribution whereas it is minimum for the Maxwellian distribution. This work not only summarizes and complements the previous work done on the whistler waves with electron temperature anisotropy but also provides a general framework to understand the linear propagation of whistler waves with electron temperature anisotropy that is applicable in all regions of space plasmas where the satellite missions have indicated their presence.

  14. Electronic instability and change of crystalline phase in compounds of the V3Si type at low temperature

    NASA Technical Reports Server (NTRS)

    Labbe, J.; Friedel, J.

    1978-01-01

    In V3Si, the V atoms form an array of dense linear chains; a tight-binding approximation in one dimension was used to describe the d electrons. The electronic energy calculated by this method was reduced when the lattice is deformed. This lead to a band type of the Jahn Teller effect, which may explain the cubic to tetragonal transition which was observed at low temperatures. The theory can be extended to other superconductors of the V3X type when X=Ga, Ge, Sn, etcetera, or NB3SN.

  15. Room Temperature Deposition Processes Mediated By Ultrafast Photo-Excited Hot Electrons

    DTIC Science & Technology

    2014-01-30

    mechanical through resonant energy transfer. The average electron temperature (Tel) during τ2 evolves as energy is lost through optical and acoustic ...through ballistic collisions and acoustic phonons. The large difference in heat capacities between electrons and the substrate leads to negligible...temperature pyrometer indicated only a ~30oC temperature gradient between the thermocouple location and the topside of the sample which faced the

  16. Electron temperature from x-ray continuum measurements on the NIF

    NASA Astrophysics Data System (ADS)

    Jarrott, Leonard; Bachmann, Benjamin; Benedetti, Robin; Izumi, Nobuhiko; Khan, Shahab; Landen, Otto; Ma, Tammy; Nagel, Sabrina; Pak, Arthur; Patel, Prav; Schneider, Marilyn; Springer, Paul; LLNL Collaboration

    2017-10-01

    We report on measurements of the electron temperature within the hot spot of inertially confined, layered implosions on the NIF using a titanium differential filtering x-ray diagnostic. The electron temperature from x-ray emission is insensitive to non-thermal velocity flows as is the case with ion temperature measurements and is thus a critical parameter in interpreting stagnated hot spot conditions. Here we discuss measurements using titanium filters ranging from 10 μm to 1mm in thickness with a sensitivity band of 10-30keV coupled with penumbral pinholes. The use of larger pinhole diameters increases x-ray fluence improving sensitivity of photon energies with minimal attenuation from the compressed fuel/shell. This diagnostic has been fielded on a series of cryogenic shots with DT ion temperatures ranging from 2-5keV. Analysis of the measurement will be presented along with a comparison against simulated electron temperatures and x-ray spectra as well as a comparison to DT ion temperature measurements. This work was performed under the auspices of U.S. DoE by LLNL under Contract No. DE-AC52-07NA27344.

  17. Measurement of electron density and electron temperature of a cascaded arc plasma using laser Thomson scattering compared to an optical emission spectroscopic approach

    NASA Astrophysics Data System (ADS)

    Yong, WANG; Cong, LI; Jielin, SHI; Xingwei, WU; Hongbin, DING

    2017-11-01

    As advanced linear plasma sources, cascaded arc plasma devices have been used to generate steady plasma with high electron density, high particle flux and low electron temperature. To measure electron density and electron temperature of the plasma device accurately, a laser Thomson scattering (LTS) system, which is generally recognized as the most precise plasma diagnostic method, has been established in our lab in Dalian University of Technology. The electron density has been measured successfully in the region of 4.5 × 1019 m-3 to 7.1 × 1020 m-3 and electron temperature in the region of 0.18 eV to 0.58 eV. For comparison, an optical emission spectroscopy (OES) system was established as well. The results showed that the electron excitation temperature (configuration temperature) measured by OES is significantly higher than the electron temperature (kinetic electron temperature) measured by LTS by up to 40% in the given discharge conditions. The results indicate that the cascaded arc plasma is recombining plasma and it is not in local thermodynamic equilibrium (LTE). This leads to significant error using OES when characterizing the electron temperature in a non-LTE plasma.

  18. First-principle calculation of the electronic structure, DOS and effective mass TlInSe2

    NASA Astrophysics Data System (ADS)

    Ismayilova, N. A.; Orudzhev, G. S.; Jabarov, S. H.

    2017-05-01

    The electronic structure, density of states (DOS), effective mass are calculated for tetragonal TlInSe2 from first principle in the framework of density functional theory (DFT). The electronic structure of TlInSe2 has been investigated by Quantum Wise within GGA. The calculated band structure by Hartwigsen-Goedecker-Hutter (HGH) pseudopotentials (psp) shows both the valence band maximum and conduction band minimum located at the T point of the Brillouin zone. Valence band maximum at the T point and the surrounding parts originate mainly from 6s states of univalent Tl ions. Bottom of the conduction band is due to the contribution of 6p-states of Tl and 5s-states of In atoms. Calculated DOS effective mass for holes and electrons are mDOS h∗ = 0.830m e, mDOS h∗ = 0.492m e, respectively. Electron effective masses are fairly isotropic, while the hole effective masses show strong anisotropy. The calculated electronic structure, density of states and DOS effective masses of TlInSe2 are in good agreement with existing theoretical and experimental results.

  19. Theoretical Calculation of the Electron Transport Parameters and Energy Distribution Function for CF3I with noble gases mixtures using Monte Carlo simulation program

    NASA Astrophysics Data System (ADS)

    Jawad, Enas A.

    2018-05-01

    In this paper, The Monte Carlo simulation program has been used to calculation the electron energy distribution function (EEDF) and electric transport parameters for the gas mixtures of The trif leoroiodo methane (CF3I) ‘environment friendly’ with a noble gases (Argon, Helium, kryptos, Neon and Xenon). The electron transport parameters are assessed in the range of E/N (E is the electric field and N is the gas number density of background gas molecules) between 100 to 2000Td (1 Townsend = 10-17 V cm2) at room temperature. These parameters, namely are electron mean energy (ε), the density –normalized longitudinal diffusion coefficient (NDL) and the density –normalized mobility (μN). In contrast, the impact of CF3I in the noble gases mixture is strongly apparent in the values for the electron mean energy, the density –normalized longitudinal diffusion coefficient and the density –normalized mobility. Note in the results of the calculation agreed well with the experimental results.

  20. Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

    NASA Astrophysics Data System (ADS)

    Motamarri, Phani; Gavini, Vikram

    2018-04-01

    We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

  1. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

    DTIC Science & Technology

    2016-06-03

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited-State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited-state

  2. Development of a spectroscopic technique for simultaneous magnetic field, electron density, and temperature measurements in ICF-relevant plasmas.

    PubMed

    Dutra, E C; Koch, J A; Presura, R; Angermeier, W A; Darling, T; Haque, S; Mancini, R C; Covington, A M

    2016-11-01

    Spectroscopic techniques in the visible range are often used in plasma experiments to measure B-field induced Zeeman splitting, electron densities via Stark broadening, and temperatures from Doppler broadening. However, when electron densities and temperatures are sufficiently high, the broadening of the Stark and Doppler components can dominate the emission spectra and obscure the Zeeman component. In this research, we are developing a time-resolved multi-axial technique for measuring the Zeeman, Stark, and Doppler broadened line emission of dense magnetized plasmas for Z-pinch and Dense Plasma Focus (DPF) accelerators. The line emission is used to calculate the electron densities, temperatures, and B-fields. In parallel, we are developing a line-shape modeling code that incorporates the broadening effects due to Stark, Doppler, and Zeeman effects for dense magnetized plasma. This manuscript presents the details of the experimental setup and line shape code, along with the results obtained from an Al iii doublet at the University of Nevada, Reno at Nevada Terawatt Facility. Future tests are planned to further evaluate the technique and modeling on other material wire array, gas puff, and DPF platforms.

  3. Relativistic quantum mechanical calculations of electron-impact broadening for spectral lines in Be-like ions

    NASA Astrophysics Data System (ADS)

    Duan, B.; Bari, M. A.; Wu, Z. Q.; Jun, Y.; Li, Y. M.; Wang, J. G.

    2012-11-01

    Aims: We present relativistic quantum mechanical calculations of electron-impact broadening of the singlet and triplet transition 2s3s ← 2s3p in four Be-like ions from N IV to Ne VII. Methods: In our theoretical calculations, the K-matrix and related symmetry information determined by the colliding systems are generated by the DARC codes. Results: A careful comparison between our calculations and experimental results shows good agreement. Our calculated widths of spectral lines also agree with earlier theoretical results. Our investigations provide new methods of calculating electron-impact broadening parameters for plasma diagnostics.

  4. Simple extrapolation method to predict the electronic structure of conjugated polymers from calculations on oligomers

    DOE PAGES

    Larsen, Ross E.

    2016-04-12

    In this study, we introduce two simple tight-binding models, which we call fragment frontier orbital extrapolations (FFOE), to extrapolate important electronic properties to the polymer limit using electronic structure calculations on only a few small oligomers. In particular, we demonstrate by comparison to explicit density functional theory calculations that for long oligomers the energies of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and of the first electronic excited state are accurately described as a function of number of repeat units by a simple effective Hamiltonian parameterized from electronic structure calculations on monomers, dimers and, optionally,more » tetramers. For the alternating copolymer materials that currently comprise some of the most efficient polymer organic photovoltaic devices one can use these simple but rigorous models to extrapolate computed properties to the polymer limit based on calculations on a small number of low-molecular-weight oligomers.« less

  5. CCC calculated integrated cross sections of electron-H2 scattering

    NASA Astrophysics Data System (ADS)

    Zammit, Mark; Fursa, Dmitry; Savage, Jeremy; Bray, Igor

    2016-09-01

    Recently we applied the molecular convergent close-coupling (CCC) method to electron scattering from molecular hydrogen H2. Convergence of the major integrated cross sections has been explicitly demonstrated in the fixed-nuclei approximation by increasing the number of H2 target states in the close-coupling expansion from 9 to 491. The calculations have been performed using a projectile partial wave expansion with maximum orbital angular momentum Lmax = 8 and total orbital angular momentum projections | M | <= 8 . Coupling to the ionization continuum is modeled via a large pseudo state expansion, which we found is required to obtain reliable elastic and excitation cross sections. Here we present benchmark elastic, single-ionization, electronic excitation and total integrated cross sections over a broad energy range (0.1 to 300 eV) and compare with available experiment and previous calculations. Los Alamos National Laboratory and Curtin University.

  6. Multipurpose setup for low-temperature conversion electron Mössbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Augustyns, V.; Trekels, M.; Gunnlaugsson, H. P.; Masenda, H.; Temst, K.; Vantomme, A.; Pereira, L. M. C.

    2017-05-01

    We describe an experimental setup for conversion electron Mössbauer spectroscopy (CEMS) at low temperature. The setup is composed of a continuous flow cryostat (temperature range of 4.2-500 K), detector housing, three channel electron multipliers, and corresponding electronics. We demonstrate the capabilities of the setup with CEMS measurements performed on a sample consisting of a thin enriched 57Fe film, with a thickness of 20 nm, deposited on a silicon substrate. We also describe exchangeable adaptations (lid and sample holder) which extend the applicability of the setup to emission Mössbauer spectroscopy as well as measurements under an applied magnetic field.

  7. Ground and excited states of CaSH through electron propagator calculations

    NASA Astrophysics Data System (ADS)

    Ortiz, J. V.

    1990-05-01

    Electron propagator calculations of electron affinities of CaSH + produce ground and excited state energies at the optimized, C s minimum of the neutral ground state and at a C ∞v geometry. Feynman-Dyson amplitudes (FDAs) describe the distribution of the least bound electron in various states. The neutral ground state differs from the cation by the occupation of a one-electron state dominated by Ca s functions. Described by FDAs with Ca-S π pseudosymmetry, corresponding excited states have unpaired electrons in orbitals displaying interference between Ca p and d functions. Above these lies a σ pseudosymmetry FDA with principal contributions from Ca d functions. Two FDAs with σ pseudosymmetry follow. Higher excited states exhibit considerable delocalization onto S.

  8. High temperature electrons exhausted from rf plasma sources along a magnetic nozzle

    NASA Astrophysics Data System (ADS)

    Takahashi, Kazunori; Akahoshi, Hikaru; Charles, Christine; Boswell, Rod W.; Ando, Akira

    2017-08-01

    Two dimensional profiles of electron temperature are measured inside and downstream of a radiofrequency plasma thruster source having a magnetic nozzle and being immersed in vacuum. The temperature is estimated from the slope of the fully swept I-V characteristics of a Langmuir probe acquired at each spatial position and with the assumption of a Maxwellian distribution. The results show that the peripheral high temperature electrons in the magnetic nozzle originate from the upstream antenna location and are transported along the "connecting" magnetic field lines. Two-dimensional measurements of electron energy probability functions are also carried out in a second simplified laboratory device consisting of the source contiguously connected to the diffusion chamber: again the high temperature electrons are detected along the magnetic field lines intersecting the wall at the antenna location, even when the antenna location is shifted along the main axis. These results demonstrate that the peripheral energetic electrons in the magnetic nozzle mirror those created in the source tube.

  9. Site-specific electronic structure analysis by channeling EELS and first-principles calculations.

    PubMed

    Tatsumi, Kazuyoshi; Muto, Shunsuke; Yamamoto, Yu; Ikeno, Hirokazu; Yoshioka, Satoru; Tanaka, Isao

    2006-01-01

    Site-specific electronic structures were investigated by electron energy loss spectroscopy (EELS) under electron channeling conditions. The Al-K and Mn-L(2,3) electron energy loss near-edge structure (ELNES) of, respectively, NiAl2O4 and Mn3O4 were measured. Deconvolution of the raw spectra with the instrumental resolution function restored the blunt and hidden fine features, which allowed us to interpret the experimental spectral features by comparing with theoretical spectra obtained by first-principles calculations. The present method successfully revealed the electronic structures specific to the differently coordinated cationic sites.

  10. High Temperature Ceramic Guide Vane Temperature and Pressure Distribution Calculation for Flow with Cooling Jets

    NASA Technical Reports Server (NTRS)

    Srivastava, Rakesh

    2004-01-01

    A ceramic guide vane has been designed and tested for operation under high temperature. Previous efforts have suggested that some cooling flow may be required to alleviate the high temperatures observed near the trailing edge region. The present report describes briefly a three-dimensional viscous analysis carried out to calculate the temperature and pressure distribution on the blade surface and in the flow path with a jet of cooling air exiting from the suction surface near the trailing edge region. The data for analysis was obtained from Dr. Craig Robinson. The surface temperature and pressure distribution along with a flowfield distribution is shown in the results. The surface distribution is also given in a tabular form at the end of the document.

  11. Ab initio calculation of the electronic absorption spectrum of liquid water

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa, E-mail: ben@cii.fc.ul.pt

    2014-04-28

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are inmore » good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.« less

  12. Ab initio calculation of the electronic absorption spectrum of liquid water

    NASA Astrophysics Data System (ADS)

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

    2014-04-01

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O-H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

  13. Calculated temperature dependence of elastic constants and phonon dispersion of hcp and bcc beryllium

    NASA Astrophysics Data System (ADS)

    Hahn, Steven; Arapan, Sergiu; Harmon, Bruce; Eriksson, Olle

    2011-03-01

    Conventional first principle methods for calculating lattice dynamics are unable to calculate high temperature thermophysical properties of materials containing modes that are entropically stabilized. In this presentation we use a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD) to study the hcp to bcc transition (1530 K) in beryllium. The SCAILD method goes beyond the harmonic approximation to include phonon-phonon interactions and produces a temperature-dependent phonon dispersion. In the high temperature bcc structure, phonon-phonon interactions dynamically stabilize the N-point phonon. Fits to the calculated phonon dispersion were used to determine the temperature dependence of the elastic constants in the hcp and bcc phases. Work at the Ames Laboratory was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

  14. Decomposition of carbon dioxide by recombining hydrogen plasma with ultralow electron temperature

    NASA Astrophysics Data System (ADS)

    Yamazaki, Masahiro; Nishiyama, Shusuke; Sasaki, Koichi

    2018-06-01

    We examined the rate coefficient for the decomposition of CO2 in low-pressure recombining hydrogen plasmas with electron temperatures between 0.15 and 0.45 eV, where the electron-impact dissociation was negligible. By using this ultralow-temperature plasma, we clearly observed decomposition processes via vibrational excited states. The rate coefficient of the overall reaction, CO2 + e → products, was 1.5 × 10‑17 m3/s in the ultralow-temperature plasma, which was 10 times larger than the decomposition rate coefficient of 2 × 10‑18 m3/s in an ionizing plasma with an electron temperature of 4 eV.

  15. Ion and electron temperatures in the SUMMA mirror device by emission spectroscopy

    NASA Technical Reports Server (NTRS)

    Patch, R. W.; Voss, D. E.; Reinmann, J. J.; Snyder, A.

    1974-01-01

    Ion and electron temperatures, and ion drift were measured in a superconducting magnetic mirror apparatus by observing the Doppler-broadened charge-exchange component of the 667.8 and 587.6 nanometer He lines in He plasma, and the H sub alpha and H sub beta lines in H2 plasma. The second moment of the line profiles was used as the parameter for determining ion temperature. Corrections for magnetic splitting, fine structure, monochromator slit function, and variation in charge-exchange cross section with energy are included. Electron temperatures were measured by the line ratio method for the corona model, and correlations of ion and electron temperatures with plasma parameters are presented.

  16. Ab-initio calculation and experimental observation of room temperature ferromagnetism in 50 keV nitrogen implanted rutile TiO2

    NASA Astrophysics Data System (ADS)

    Luitel, Homnath; Chakrabarti, Mahuya; Sarkar, A.; Dechoudhury, S.; Bhowmick, D.; Naik, V.; Sanyal, D.

    2018-02-01

    Room temperature magnetic properties of 50 keV N4+ ion beam implanted rutile TiO2 have been theoretically and experimentally studied. Ab-initio calculation under the frame work of density functional theory has been carried out to study the magnetic properties of the different possible nitrogen related defects in TiO2. Spin polarized density of states calculation suggests that both Ninst and NO can induce ferromagnetic ordering in rutile TiO2. In both cases the 2p orbital electrons of nitrogen atom give rise to the magnetic moment in TiO2. The possibility of the formation of N2 molecule in TiO2 system is also studied but in this case no significant magnetic moment has been observed. The magnetic measurements, using SQUID magnetometer, results a ferromagnetic ordering even at room temperature for the 50 keV N4+ ion beam implanted rutile TiO2.

  17. Electronic structure and electron-phonon coupling in TiH$$_2$$

    DOE PAGES

    Shanavas, Kavungal Veedu; Lindsay, Lucas R.; Parker, David S.

    2016-06-15

    Calculations using first principles methods and strong coupling theory are carried out to understand the electronic structure and superconductivity in cubic and tetragonal TiHmore » $$_2$$. A large electronic density of states at the Fermi level in the cubic phase arises from Ti-$$t_{2g}$$ states and leads to a structural instability against tetragonal distortion at low temperatures. However, constraining the in-plane lattice constants diminishes the energy gain associated with the tetragonal distortion, allowing the cubic phase to be stable at low temperatures. Furthermore, calculated phonon dispersions show decoupled acoustic and optic modes arising from Ti and H vibrations, respectively and frequencies of optic modes to be rather high. The cubic phase has a large electron-phonon coupling parameter $$\\lambda$$ and critical temperature of several K. Contribution of the hydrogen sublattice to $$\\lambda$$ is found to be small in this material, which we understand from strong coupling theory to be due to the small H-$s$ DOS at the Fermi level and high energy of hydrogen modes at the tetrahedral sites.« less

  18. Production of vibrationally excited N 2 by electron impact

    NASA Astrophysics Data System (ADS)

    Campbell, L.; Brunger, M. J.; Cartwright, D. C.; Teubner, P. J. O.

    2004-08-01

    Energy transfer from electrons to neutral gases and ions is one of the dominant electron cooling processes in the ionosphere, and the role of vibrationally excited N 2 in this is particularly significant. We report here the results from a new calculation of electron energy transfer rates ( Q) for vibrational excitation of N 2, as a function of the electron temperature Te. The present study was motivated by the development of a new cross-section compilation for vibrational excitation processes in N 2 which supercedes those used in the earlier calculations of the electron energy transfer rates. We show that the energy dependence and magnitude of these cross sections, particularly in the region of the well-known 2Π g resonance in N 2, significantly affect the calculated values of Q. A detailed comparison between the current and previous calculated electron energy transfer rates is made and coefficients are provided so that these rates for transitions from level 0 to levels 1-10 can be calculated for electron temperatures less than 6000 K.

  19. The influence of the Ar/O2 ratio on the electron density and electron temperature in microwave discharges

    NASA Astrophysics Data System (ADS)

    Espinho, S.; Hofmann, S.; Palomares, J. M.; Nijdam, S.

    2017-10-01

    The aim of this work is to study the properties of Ar-O2 microwave driven surfatron plasmas as a function of the Ar/O2 ratio in the gas mixture. The key parameters are the plasma electron density and electron temperature, which are estimated with Thomson scattering (TS) for O2 contents up to 50% of the total gas flow. A sharp drop in the electron density from {10}20 {{{m}}}-3 to approximately {10}18 {{{m}}}-3 is estimated as the O2 content in the gas mixture is increased up to 15%. For percentages of O2 lower than 10%, the electron temperature is estimated to be about 2-3 times higher than in the case of a pure argon discharge in the same conditions ({T}{{e}}≈ 1 eV) and gradually decreases as the O2 percentage is raised to 50%. However, for O2 percentages above 30%, the scattering spectra become Raman dominated, resulting in large uncertainties in the estimated electron densities and temperatures. The influence of photo-detached electrons from negative ions caused by the typical TS laser fluences is also likely to contribute to the uncertainty in the measured electron densities for high O2 percentages. Moreover, the detection limit of the system is reached for percentages of O2 higher than 25%. Additionally, both the electron density and temperature of microwave discharges with large Ar/O2 ratios are more sensitive to gas pressure variations.

  20. Boltzmann Calculations of Electron Transport in CF4 and CF_4/Ar

    NASA Astrophysics Data System (ADS)

    Wang, Yicheng; van Brunt, R. J.

    1996-10-01

    A new set of electron collisional cross sections(L. G. Christophorou, J. K. Olthoff, and M. V. V. S. Rao, J. Phys. Chem. Ref. Data, submitted (May 1996)) for CF4 has been proposed, based primarily upon available experimental measurements. In this paper we present the results of calculations of the drift velocity, ionization coefficient, and attachment coefficient for electrons in CF4 based upon the new cross section set, using a two-term Boltzmann calculation. Comparison of results with experimental determinations of the transport parameters, such as drift velocity, are presented, along with comparison of results obtained using two previously pubished(M. Hyashi, in Swarm Studies and Elastic Electron-Molecule Collisions) (1987); and Y. Nakamura in Gaseous Electronics and Their Applications (1991) electron impact cross section sets for CF_4. Additions and adjustments to the cross section sets required for the model to achieve consitency with transport data are discussed. - Research sponsored in part by the U.S. Air Force Wright Laboratory under contract F33615-96-C-2600 with the University of Tennessee. Also, Department of Physics, The University of Tennessee, Knoxville, TN.

  1. Approximation of Engine Casing Temperature Constraints for Casing Mounted Electronics

    NASA Technical Reports Server (NTRS)

    Kratz, Jonathan L.; Culley, Dennis E.; Chapman, Jeffryes W.

    2017-01-01

    The performance of propulsion engine systems is sensitive to weight and volume considerations. This can severely constrain the configuration and complexity of the control system hardware. Distributed Engine Control technology is a response to these concerns by providing more flexibility in designing the control system, and by extension, more functionality leading to higher performing engine systems. Consequently, there can be a weight benefit to mounting modular electronic hardware on the engine core casing in a high temperature environment. This paper attempts to quantify the in-flight temperature constraints for engine casing mounted electronics. In addition, an attempt is made at studying heat soak back effects. The Commercial Modular Aero Propulsion System Simulation 40k (C-MAPSS40k) software is leveraged with real flight data as the inputs to the simulation. A two-dimensional (2-D) heat transfer model is integrated with the engine simulation to approximate the temperature along the length of the engine casing. This modification to the existing C-MAPSS40k software will provide tools and methodologies to develop a better understanding of the requirements for the embedded electronics hardware in future engine systems. Results of the simulations are presented and their implications on temperature constraints for engine casing mounted electronics is discussed.

  2. Approximation of Engine Casing Temperature Constraints for Casing Mounted Electronics

    NASA Technical Reports Server (NTRS)

    Kratz, Jonathan; Culley, Dennis; Chapman, Jeffryes

    2016-01-01

    The performance of propulsion engine systems is sensitive to weight and volume considerations. This can severely constrain the configuration and complexity of the control system hardware. Distributed Engine Control technology is a response to these concerns by providing more flexibility in designing the control system, and by extension, more functionality leading to higher performing engine systems. Consequently, there can be a weight benefit to mounting modular electronic hardware on the engine core casing in a high temperature environment. This paper attempts to quantify the in-flight temperature constraints for engine casing mounted electronics. In addition, an attempt is made at studying heat soak back effects. The Commercial Modular Aero Propulsion System Simulation 40k (C-MAPSS40k) software is leveraged with real flight data as the inputs to the simulation. A two-dimensional (2-D) heat transfer model is integrated with the engine simulation to approximate the temperature along the length of the engine casing. This modification to the existing C-MAPSS40k software will provide tools and methodologies to develop a better understanding of the requirements for the embedded electronics hardware in future engine systems. Results of the simulations are presented and their implications on temperature constraints for engine casing mounted electronics is discussed.

  3. Non-monotonic behavior of electron temperature in argon inductively coupled plasma and its analysis via novel electron mean energy equation

    NASA Astrophysics Data System (ADS)

    Zhao, Shu-Xia

    2018-03-01

    In this work, the behavior of electron temperature against the power in argon inductively coupled plasma is investigated by a fluid model. The model properly reproduces the non-monotonic variation of temperature with power observed in experiments. By means of a novel electron mean energy equation proposed for the first time in this article, this electron temperature behavior is interpreted. In the overall considered power range, the skin effect of radio frequency electric field results in localized deposited power density, responsible for an increase of electron temperature with power by means of one parameter defined as power density divided by electron density. At low powers, the rate fraction of multistep and Penning ionizations of metastables that consume electron energy two times significantly increases with power, which dominates over the skin effect and consequently leads to the decrease of temperature with power. In the middle power regime, a transition region of temperature is given by the competition between the ionizing effect of metastables and the skin effect of electric field. The power location where the temperature alters its trend moves to the low power end as increasing the pressure due to the lack of metastables. The non-monotonic curve of temperature is asymmetric at the short chamber due to the weak role of skin effect in increasing the temperature and tends symmetric when axially prolonging the chamber. Still, the validity of the fluid model in this prediction is estimated and the role of neutral gas heating is guessed. This finding is helpful for people understanding the different trends of temperature with power in the literature.

  4. Thermal and Nonthermal Electron-ion Bremsstrahlung Spectrum from High-Temperature Plasmas

    NASA Technical Reports Server (NTRS)

    Jung, Young-Dae

    1994-01-01

    Electron-ion bremsstrahlung radiation from high-temperature plasmas is investigated. The first- and second-order Coulomb corrections in the nonrelativistic bremsstrahlung radiation power are obtained by the Elwert-Sommerfeld factor. In this paper, two cases of the electron distributions, the thermal and nonthermal power-law distributions, are considered. The inclusion of Coulomb corrections is necessary in deducing correctly the electron distribution function from radiation data. These results provide the correct information of electron distributions in high-temperature plasmas, such as in inertial confinement fusion plasmas and in the astrophysical hot thermal and nonthermal x-ray sources.

  5. Non-contact temperature measurement requirements for electronic materials processing

    NASA Technical Reports Server (NTRS)

    Lehoczky, S. L.; Szofran, F. R.

    1988-01-01

    The requirements for non-contact temperature measurement capabilities for electronic materials processing in space are assessed. Non-contact methods are probably incapable of sufficient accuracy for the actual absolute measurement of temperatures in most such applications but would be useful for imaging in some applications.

  6. Monte Carlo calculation of large and small-angle electron scattering in air

    NASA Astrophysics Data System (ADS)

    Cohen, B. I.; Higginson, D. P.; Eng, C. D.; Farmer, W. A.; Friedman, A.; Grote, D. P.; Larson, D. J.

    2017-11-01

    A Monte Carlo method for angle scattering of electrons in air that accommodates the small-angle multiple scattering and larger-angle single scattering limits is introduced. The algorithm is designed for use in a particle-in-cell simulation of electron transport and electromagnetic wave effects in air. The method is illustrated in example calculations.

  7. Calculation of the Ionization Coefficient in the Townsend Discharge in the Mixture of Argon and Mercury Vapors with Temperature-Dependent Composition

    NASA Astrophysics Data System (ADS)

    Bondarenko, G. G.; Dubinina, M. S.; Fisher, M. R.; Kristya, V. I.

    2018-04-01

    For a hybrid model of the low-current discharge considering, along with direct ionization of the mixture components by electrons, the Penning ionization of mercury atoms by metastable argon atoms, the ionization coefficient in the argon-mercury mixture used in illuminating lamps is calculated. The analytical approximation formula describing the dependence of the ionization coefficient of the mixture on the reduced electric field strength and temperature is obtained for sufficiently wide ranges of their variations, and its accuracy is estimated. It is demonstrated that the discharge ignition voltage calculated using this formula is in agreement with the results of simulation and the available experimental data.

  8. [Calculation and analysis of arc temperature field of pulsed TIG welding based on Fowler-Milne method].

    PubMed

    Xiao, Xiao; Hua, Xue-Ming; Wu, Yi-Xiong; Li, Fang

    2012-09-01

    Pulsed TIG welding is widely used in industry due to its superior properties, and the measurement of arc temperature is important to analysis of welding process. The relationship between particle densities of Ar and temperature was calculated based on the theory of spectrum, the relationship between emission coefficient of spectra line at 794.8 nm and temperature was calculated, arc image of spectra line at 794.8 nm was captured by high speed camera, and both the Abel inversion and Fowler-Milne method were used to calculate the temperature distribution of pulsed TIG welding.

  9. Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations

    NASA Astrophysics Data System (ADS)

    Kurban, Mustafa; Erkoç, Şakir

    2017-04-01

    Surface and core formation, thermal and electronic properties of ternary cubic CdZnTe clusters are investigated by using classical molecular dynamics (MD) simulations and density functional theory (DFT) calculations. In this work, MD simulations of the CdZnTe clusters are performed by means of LAMMPS by using bond order potential (BOP). MD simulations are carried out at different temperatures to study the segregation phenomena of Cd, Zn and Te atoms, and deviation of clusters and heat capacity. After that, using optimized geometries obtained, excess charge on atoms, dipole moments, highest occupied molecular orbitals, lowest unoccupied molecular orbitals, HOMO-LUMO gaps (Eg) , total energies, spin density and the density of states (DOS) have been calculated with DFT. Simulation results such as heat capacity and segregation formation are compared with experimental bulk and theoretical results.

  10. Multigrid Methods in Electronic Structure Calculations

    NASA Astrophysics Data System (ADS)

    Briggs, Emil

    1996-03-01

    Multigrid techniques have become the method of choice for a broad range of computational problems. Their use in electronic structure calculations introduces a new set of issues when compared to traditional plane wave approaches. We have developed a set of techniques that address these issues and permit multigrid algorithms to be applied to the electronic structure problem in an efficient manner. In our approach the Kohn-Sham equations are discretized on a real-space mesh using a compact representation of the Hamiltonian. The resulting equations are solved directly on the mesh using multigrid iterations. This produces rapid convergence rates even for ill-conditioned systems with large length and/or energy scales. The method has been applied to both periodic and non-periodic systems containing over 400 atoms and the results are in very good agreement with both theory and experiment. Example applications include a vacancy in diamond, an isolated C60 molecule, and a 64-atom cell of GaN with the Ga d-electrons in valence which required a 250 Ry cutoff. A particular strength of a real-space multigrid approach is its ready adaptability to massively parallel computer architectures. The compact representation of the Hamiltonian is especially well suited to such machines. Tests on the Cray-T3D have shown nearly linear scaling of the execution time up to the maximum number of processors (512). The MPP implementation has been used for studies of a large Amyloid Beta Peptide (C_146O_45N_42H_210) found in the brains of Alzheimers disease patients. Further applications of the multigrid method will also be described. (in collaboration D. J. Sullivan and J. Bernholc)

  11. Electron temperature response to ECRH on FTU tokamak in transient conditions.

    NASA Astrophysics Data System (ADS)

    Jacchia, A.; Bruschi, A.; Cirant, S.; Granucci, G.; Sozzi, C.; de Luca, F.; Amadeo, P.; Bracco, G.; Tudisco, O.

    2001-10-01

    Steady-state electron heat transport analysis of FTU high density plasmas under Electron Cyclotron Heating (ECRH) shows "stiff" electron temperature profiles [1,2,3]. Plasma response to off-axis EC heating, in fact, exibits a lower limit to electron temperature gradient length, Lc , below which electron thermal conductivity switches to higher values. Stiffness, however, is attenuated in the plasma core of saw-tooth free discharges with flat-hollow temperature profile and during current ramp-up [3,4,5], in which cases the temperature gradient length can be brought to very low values by means of on-axis ECH. Steady and current ramp-up discharges probed by steady and modulated ECH are analyzed in terms of stiffnes. Critical gradient length dependence on local features of computed current density profile is discussed. [1] Sozzi, C. et al., Paper EXP5/13, Plasma Phys. Contr. Fus. Res., Proc.18th IAEA Conf., Sorrento, 2000. [2] Jacchia, A. et al. Topical Conference on Radio Frequency Power in Plasmas, Oxnard, USA, (2001). [3] Cirant, S. et al. Topical Conference on Radio Frequency Power in Plasmas, Oxnard, USA, (2001). [4] Sozzi, C. et al., EPS, Madeira 2001. [5] Bracco, G. et al.,Plasma Phys. Contr. Fus. Res., Proc.18th IAEA Conf., Sorrento, 2000.

  12. Correlational and thermodynamic properties of finite-temperature electron liquids in the hypernetted-chain approximation.

    PubMed

    Tanaka, Shigenori

    2016-12-07

    Correlational and thermodynamic properties of homogeneous electron liquids at finite temperatures are theoretically analyzed in terms of dielectric response formalism with the hypernetted-chain (HNC) approximation and its modified version. The static structure factor and the local-field correction to describe the strong Coulomb-coupling effects beyond the random-phase approximation are self-consistently calculated through solution to integral equations in the paramagnetic (spin unpolarized) and ferromagnetic (spin polarized) states. In the ground state with the normalized temperature θ=0, the present HNC scheme well reproduces the exchange-correlation energies obtained by quantum Monte Carlo (QMC) simulations over the whole fluid phase (the coupling constant r s ≤100), i.e., within 1% and 2% deviations from putative best QMC values in the paramagnetic and ferromagnetic states, respectively. As compared with earlier studies based on the Singwi-Tosi-Land-Sjölander and modified convolution approximations, some improvements on the correlation energies and the correlation functions including the compressibility sum rule are found in the intermediate to strong coupling regimes. When applied to the electron fluids at intermediate Fermi degeneracies (θ≈1), the static structure factors calculated in the HNC scheme show good agreements with the results obtained by the path integral Monte Carlo (PIMC) simulation, while a small negative region in the radial distribution function is observed near the origin, which may be associated with a slight overestimation for the exchange-correlation hole in the HNC approximation. The interaction energies are calculated for various combinations of density and temperature parameters ranging from strong to weak degeneracy and from weak to strong coupling, and the HNC values are then parametrized as functions of r s and θ. The HNC exchange-correlation free energies obtained through the coupling-constant integration show reasonable

  13. Monte Carlo calculation of large and small-angle electron scattering in air

    DOE PAGES

    Cohen, B. I.; Higginson, D. P.; Eng, C. D.; ...

    2017-08-12

    A Monte Carlo method for angle scattering of electrons in air that accommodates the small-angle multiple scattering and larger-angle single scattering limits is introduced. In this work, the algorithm is designed for use in a particle-in-cell simulation of electron transport and electromagnetic wave effects in air. The method is illustrated in example calculations.

  14. Effect of electronic excitation on high-temperature flows behind strong shock waves

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Istomin, V. A.; Kustova, E. V.

    2014-12-09

    In the present paper, a strongly non-equilibrium one-dimensional steady-state flow behind the plane shock wave is studied. We consider a high-temperature chemically reacting five-component ionized mixture of nitrogen species (N{sub 2}/N{sub 2}{sup 2}/N/N{sup +}/e{sup −}) taking into account electronic degrees of freedom in N and N{sup +} (170 and 625 electronic energy levels respectively), and electronic-rotational-vibrational modes in N{sub 2} and N{sub 2}{sup +} (5 and 7 electronic terms). Non-equilibrium reactions of ionization, dissociation, recombination and charge-transfer are included to the kinetic scheme. The system of governing equations is written under the assumption that translation and internal energy relaxation ismore » fast whereas chemical reactions and ionization proceed on the macroscopic gas-dynamics time-scale. The developed model is applied to simulate the flow behind a plane shock wave under initial conditions characteristic for the spacecraft re-entry from an interplanetary flight (Hermes and Fire II experiments). Fluid-dynamic parameters behind the shock wave as well as transport coefficients and the heat flux are calculated for the (N{sub 2}/N{sub 2}{sup +}/N/N{sup +}/e{sup −}) mixture. The effect of electronic excitation on kinetics, dynamics and heat transfer is analyzed. Whereas the contribution of electronic degrees of freedom to the flow macroparameters is negligible, their influence on the heat flux is found to be important under conditions of Hermes re-entry.« less

  15. Improved Temperature Diagnostic for Non-Neutral Plasmas with Single-Electron Resolution

    NASA Astrophysics Data System (ADS)

    Shanman, Sabrina; Evans, Lenny; Fajans, Joel; Hunter, Eric; Nelson, Cheyenne; Sierra, Carlos; Wurtele, Jonathan

    2016-10-01

    Plasma temperature diagnostics in a Penning-Malmberg trap are essential for reliably obtaining cold, non-neutral plasmas. We have developed a setup for detecting the initial electrons that escape from a trapped pure electron plasma as the confining electrode potential is slowly reduced. The setup minimizes external noise by using a silicon photomultiplier to capture light emitted from an MCP-amplified phosphor screen. To take advantage of this enhanced resolution, we have developed a new plasma temperature diagnostic analysis procedure which takes discrete electron arrival times as input. We have run extensive simulations comparing this new discrete algorithm to our existing exponential fitting algorithm. These simulations are used to explore the behavior of these two temperature diagnostic procedures at low N and at high electronic noise. This work was supported by the DOE DE-FG02-06ER54904, and the NSF 1500538-PHY.

  16. Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides M2C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt): Ab Initio Calculations

    NASA Astrophysics Data System (ADS)

    Suetin, D. V.; Shein, I. R.

    2018-02-01

    Ab initio calculations were used to study the properties of a series of hexagonal (Fe2N-like) subcarbides M2C, where M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt, and to calculate their equilibrium structural parameters, electronic properties, phase stability, elastic constants, compression modulus, shear modulus, Young's modulus, compressibility, Pugh's indicator, Poisson ratio, elastic anisotropy indices, and also hardness, Debye temperature, sound velocity, and low-temperature heat capacity. It is found based on these results that all the subcarbides are mechanically stable; however, their formation energies E form are positive with respect to a mixture of d-metal and graphite. In addition, the calculation of the phonon spectra of these subcarbides shows the existence of negative modes, which indicates their dynamical instability. Thus, a successful synthesis of these subcarbides at normal conditions is highly improbable.

  17. Hotspot electron temperature from x-ray continuum measurements on the NIF

    NASA Astrophysics Data System (ADS)

    Jarrott, L. C.; Benedetti, L. R.; Chen, H.; Izumi, N.; Khan, S. F.; Ma, T.; Nagel, S. R.; Landen, O. L.; Pak, A.; Patel, P. K.; Schneider, M.; Scott, H. A.

    2016-11-01

    We report on measurements of the electron temperature in the hotspot of inertially confined, layered, spherical implosions on the National Ignition Facility using a differential filtering diagnostic. Measurements of the DT and DD ion temperatures using neutron time-of-flight detectors are complicated by the contribution of hot spot motion to the peak width, which produce an apparent temperature higher than the thermal temperature. The electron temperature is not sensitive to this non-thermal velocity and is thus a valuable input to interpreting the stagnated hot spot conditions. Here we show that the current differential filtering diagnostic provides insufficient temperature resolution for the hot spot temperatures of interest. We then propose a new differential filter configuration utilizing larger pinhole size to increase spectral fluence, as well as thicker filtration. This new configuration will improve measurement uncertainty by more than a factor of three, allowing for a more accurate hotspot temperature.

  18. Hotspot electron temperature from x-ray continuum measurements on the NIF.

    PubMed

    Jarrott, L C; Benedetti, L R; Chen, H; Izumi, N; Khan, S F; Ma, T; Nagel, S R; Landen, O L; Pak, A; Patel, P K; Schneider, M; Scott, H A

    2016-11-01

    We report on measurements of the electron temperature in the hotspot of inertially confined, layered, spherical implosions on the National Ignition Facility using a differential filtering diagnostic. Measurements of the DT and DD ion temperatures using neutron time-of-flight detectors are complicated by the contribution of hot spot motion to the peak width, which produce an apparent temperature higher than the thermal temperature. The electron temperature is not sensitive to this non-thermal velocity and is thus a valuable input to interpreting the stagnated hot spot conditions. Here we show that the current differential filtering diagnostic provides insufficient temperature resolution for the hot spot temperatures of interest. We then propose a new differential filter configuration utilizing larger pinhole size to increase spectral fluence, as well as thicker filtration. This new configuration will improve measurement uncertainty by more than a factor of three, allowing for a more accurate hotspot temperature.

  19. Electron attachment to C{sub 2} fluorocarbon radicals at high temperature

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shuman, Nicholas S.; Miller, Thomas M.; Viggiano, Albert A., E-mail: afrl.rvborgmailbox@kirtland.af.mil

    Thermal electron attachment to the radical species C{sub 2}F{sub 3} and C{sub 2}F{sub 5} has been studied over the temperature range 300–890 K using the Variable Electron and Neutral Density Attachment Mass Spectrometry technique. Both radicals exclusively undergo dissociative attachment to yield F{sup −}. The rate constant for C{sub 2}F{sub 5} shows little dependence over the temperature range, remaining ∼4 × 10{sup −9} cm{sup 3} s{sup −1}. The rate constant for C{sub 2}F{sub 3} attachment rises steeply with temperature from 3 × 10{sup −11} cm{sup 3} s{sup −1} at 300 K to 1 × 10{sup −9} cm{sup 3} s{sup −1} at 890 K.more » The behaviors of both species at high temperature are in agreement with extrapolations previously made from data below 600 K using a recently developed kinetic modeling approach. Measurements were also made on C{sub 2}F{sub 3}Br and C{sub 2}F{sub 5}Br (used in this work as precursors to the radicals) over the same temperature range, and, for C{sub 2}F{sub 5}Br as a function of electron temperature. The attachment rate constants to both species rise with temperature following Arrhenius behavior. The attachment rate constant to C{sub 2}F{sub 5}Br falls with increasing electron temperature, in agreement with the kinetic modeling. The current data fall in line with past predictions of the kinetic modeling approach, again showing the utility of this simplified approach.« less

  20. Improved two-temperature model including electron density of states effects for Au during femtosecond laser pulses

    NASA Astrophysics Data System (ADS)

    Fang, Ranran; Wei, Hua; Li, Zhihua; Zhang, Duanming

    2012-01-01

    The electron temperature dependences of the electron-phonon coupling factor and electron heat capacity based on the electron density of states are investigated for precious metal Au under femtosecond laser irradiation. The thermal excitation of d band electrons is found to result in large deviations from the commonly used approximations of linear temperature dependence of the electron heat capacity, and the constant electron-phonon coupling factor. Results of the simulations performed with the two-temperature model demonstrate that the electron-phonon relaxation time becomes short for high fluence laser for Au. The satisfactory agreement between our numerical results and experimental data of threshold fluence indicates that the electron temperature dependence of the thermophysical parameters accounting for the thermal excitation of d band electrons should not be neglected under the condition that electron temperature is higher than 10 4 K.

  1. Verification of EPA's ''Preliminary Remediation Goals for radionuclides'' (PRG) electronic calculator

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jannik, Tim; Stagich, Brooke

    The U.S. Environmental Protection Agency (EPA) requested an external, independent verification study of their updated “Preliminary Remediation Goals for Radionuclides” (PRG) electronic calculator. The calculator provides PRGs for radionuclides that are used as a screening tool at Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) and Resource Conservation and Recovery Act (RCRA) sites. These risk-based PRGs establish concentration limits under specific exposure scenarios. The purpose of this verification study is to determine that the calculator has no inherit numerical problems with obtaining solutions as well as to ensure that the equations are programmed correctly. There are 167 equations used inmore » the calculator. To verify the calculator, all equations for each of seven receptor types (resident, construction worker, outdoor and indoor worker, recreator, farmer, and composite worker) were hand calculated using the default parameters. The same four radionuclides (Am-241, Co-60, H-3, and Pu-238) were used for each calculation for consistency throughout.« less

  2. First measurements of electron temperature in the D region with a symmetric double probe

    NASA Technical Reports Server (NTRS)

    Szuszczewicz, E. P.

    1973-01-01

    Measurement of the altitude profile of electron temperature in the ionospheric D region with the aid of a symmetric double probe flown on a Nike-Cajun payload launched on Oct. 13, 1971. The procedure for determining the electron temperature from the parameters of the double probe's current-voltage characteristic under conditions of nonnegligible ion-atom collision frequencies is described. It is shown that in its first lower ionospheric application the technique of the symmetric double probe has yielded the lowest values of electron temperature yet measured and has provided the very first direct measurement of electron temperature in the D region.

  3. Effects of electron-ion temperature equilibration on inertial confinement fusion implosions.

    PubMed

    Xu, Barry; Hu, S X

    2011-07-01

    The electron-ion temperature relaxation essentially affects both the laser absorption in coronal plasmas and the hot-spot formation in inertial confinement fusion (ICF). It has recently been reexamined for plasma conditions closely relevant to ICF implosions using either classical molecular-dynamics simulations or analytical methods. To explore the electron-ion temperature equilibration effects on ICF implosion performance, we have examined two Coulomb logarithm models by implementing them into our hydrocodes, and we have carried out hydrosimulations for ICF implosions. Compared to the Lee-More model that is currently used in our standard hydrocodes, the two models predict substantial differences in laser absorption, coronal temperatures, and neutron yields for ICF implosions at the OMEGA Laser Facility [Boehly et al. Opt. Commun. 133, 495 (1997)]. Such effects on the triple-picket direct-drive design at the National Ignition Facility (NIF) have also been explored. Based on the validity of the two models, we have proposed a combined model of the electron-ion temperature-relaxation rate for the overall ICF plasma conditions. The hydrosimulations using the combined model for OMEGA implosions have shown ∼6% more laser absorption, ∼6%-15% higher coronal temperatures, and ∼10% more neutron yield, when compared to the Lee-More model prediction. It is also noticed that the gain for the NIF direct-drive design can be varied by ∼10% among the different electron-ion temperature-relaxation models.

  4. FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12}

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shankar, A., E-mail: amitshan2009@gmail.com; Rai, D.P.; Chettri, Sandeep

    2016-08-15

    We have investigated the electronic structure, elastic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12} using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) approach is used to perform the calculations presented here. The electronic structure calculation suggests an indirect band gap semiconducting nature of the material with energy band gap of 0.08 eV. The analysis of the elastic constants at relaxed positions reveals the ductile nature of the sample material with covalent contribution in the inter-atomic bonding. The narrow band gap semiconductingmore » nature with high value of Seebeck coefficient suggests the possibility of the thermoelectric application of the material. The analysis of the thermal transport properties confirms the result obtained from the energy band structure of the material with high thermopower and dimensionless figure of merit 0.19 at room temperature.« less

  5. Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements

    NASA Astrophysics Data System (ADS)

    Cave, Robert J.; Newton, Marshall D.

    1996-01-01

    A new method for the calculation of the electronic coupling matrix element for electron transfer processes is introduced and results for several systems are presented. The method can be applied to ground and excited state systems and can be used in cases where several states interact strongly. Within the set of states chosen it is a non-perturbative treatment, and can be implemented using quantities obtained solely in terms of the adiabatic states. Several applications based on quantum chemical calculations are briefly presented. Finally, since quantities for adiabatic states are the only input to the method, it can also be used with purely experimental data to estimate electron transfer matrix elements.

  6. The calculation of thermophysical properties of nickel plasma

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Apfelbaum, E. M.

    2015-09-15

    The thermophysical properties of Nickel plasma have been calculated for the temperatures 10–60 kK and densities less than 1 g/cm{sup 3}. These properties are the pressure, internal energy, heat capacity, and the electronic transport coefficients (electrical conductivity, thermal conductivity, and thermal power). The thermodynamic values have been calculated by means of the chemical model, which also allows one to obtain the ionic composition of considered plasma. The composition has been used to calculate the electronic transport coefficients within the relaxation time approximation. The results of the present investigation have been compared with the calculations of other researchers and available data ofmore » measurements.« less

  7. Hopkins Ultraviolet Telescope determination of the Io torus electron temperature

    NASA Technical Reports Server (NTRS)

    Hall, D. T.; Bednar, C. J.; Durrance, S. T.; Feldman, P. D.; Mcgrath, M. A.; Moos, H. W.; Strobel, D. F.

    1994-01-01

    Sulfur ion emissions from the Io plasma torus observed by the Hopkins Ultraviolet Telescope (HUT) in 1990 December have been analyzed to determine the effective temperature of the exciting electrons. Spectra were obtained with a long slit that extended from 3.1 to 8.7 Jupiter radii R(sub J) on both dawn and dusk torus ansae. The average temperature of electrons exciting S(2+) emissions from the dawn ansa is (4800 +/- 2400) K lower than on the dusk ansa, a dawn-dusk asymmetry comparable in both sign and magnitude to that measured by the Voyager Ultraviolet Spectrograph (UVS) experiment. Emissions from S(2+) ions are generated in a source region with electron temperatures in the range 32,000-56,000 K; S(3+) ion emissions are excited by electrons that average 20,000-40,000 K hotter. This distinct difference suggests that the S(3+) emission source region is spatially separate from the S(2+) source region. Estimated relative aperture filling factors suggest that the S(3+) emissions originate from a region more extended out of the centrifugal plane than the S(2+) emissions.

  8. Validation of ISS Floating Potential Measurement Unit Electron Densities and Temperatures

    NASA Technical Reports Server (NTRS)

    Coffey, Victoria N.; Minow, Joseph I.; Parker, Linda N.; Bui, Them; Wright, Kenneth, Jr.; Koontz, Steven L.; Schneider, T.; Vaughn, J.; Craven, P.

    2007-01-01

    Validation of the Floating Potential Measurement Unit (FPMU) electron density and temperature measurements is an important step in the process of evaluating International Space Station spacecraft charging issues .including vehicle arcing and hazards to crew during extravehicular activities. The highest potentials observed on Space Station are due to the combined VxB effects on a large spacecraft and the collection of ionospheric electron and ion currents by the 160 V US solar array modules. Ionospheric electron environments are needed for input to the ISS spacecraft charging models used to predict the severity and frequency of occurrence of ISS charging hazards. Validation of these charging models requires comparing their predictions with measured FPMU values. Of course, the FPMU measurements themselves must also be validated independently for use in manned flight safety work. This presentation compares electron density and temperatures derived from the FPMU Langmuir probes and Plasma Impedance Probe against the independent density and temperature measurements from ultraviolet imagers, ground based incoherent scatter radar, and ionosonde sites.

  9. Construction of new skin models and calculation of skin dose coefficients for electron exposures

    NASA Astrophysics Data System (ADS)

    Yeom, Yeon Soo; Kim, Chan Hyeong; Nguyen, Thang Tat; Choi, Chansoo; Han, Min Cheol; Jeong, Jong Hwi

    2016-08-01

    The voxel-type reference phantoms of the International Commission on Radiological Protection (ICRP), due to their limited voxel resolutions, cannot represent the 50- μm-thick radiosensitive target layer of the skin necessary for skin dose calculations. Alternatively, in ICRP Publication 116, the dose coefficients (DCs) for the skin were calculated approximately, averaging absorbed dose over the entire skin depth of the ICRP phantoms. This approximation is valid for highly-penetrating radiations such as photons and neutrons, but not for weakly penetrating radiations like electrons due to the high gradient in the dose distribution in the skin. To address the limitation, the present study introduces skin polygon-mesh (PM) models, which have been produced by converting the skin models of the ICRP voxel phantoms to a high-quality PM format and adding a 50- μm-thick radiosensitive target layer into the skin models. Then, the constructed skin PM models were implemented in the Geant4 Monte Carlo code to calculate the skin DCs for external exposures of electrons. The calculated values were then compared with the skin DCs of the ICRP Publication 116. The results of the present study show that for high-energy electrons (≥ 1 MeV), the ICRP-116 skin DCs are, indeed, in good agreement with the skin DCs calculated in the present study. For low-energy electrons (< 1 MeV), however, significant discrepancies were observed, and the ICRP-116 skin DCs underestimated the skin dose as much as 15 times for some energies. Besides, regardless of the small tissue weighting factor of the skin ( w T = 0.01), the discrepancies in the skin dose were found to result in significant discrepancies in the effective dose, demonstarting that the effective DCs in ICRP-116 are not reliable for external exposure to electrons.

  10. Hotspot electron temperature from x-ray continuum measurements on the NIF

    DOE PAGES

    Jarrott, L. C.; Benedetti, L. R.; Chen, H.; ...

    2016-08-24

    We report on measurements of the electron temperature in the hotspot of inertially confined, layered, spherical implosions on the National Ignition Facility using a differential filtering diagnostic. Measurements of the DT and DD ion temperatures using neutron time-of-flight detectors are complicated by the contribution of hot spot motion to the peak width, which produce an apparent temperature higher than the thermal temperature. The electron temperature is not sensitive to this non-thermal velocity and is thus a valuable input to interpreting the stagnated hot spot conditions. Here we show that the current differential filtering diagnostic provides insufficient temperature resolution for themore » hot spot temperatures of interest. We then propose a new differential filter configuration utilizing larger pinhole size to increase spectral fluence, as well as thicker filtration. In conclusion, this new configuration will improve measurement uncertainty by more than a factor of three, allowing for a more accurate hotspot temperature.« less

  11. Experimental observation of electron-temperature-gradient turbulence in a laboratory plasma.

    PubMed

    Mattoo, S K; Singh, S K; Awasthi, L M; Singh, R; Kaw, P K

    2012-06-22

    We report the observation of electron-temperature-gradient (ETG) driven turbulence in the laboratory plasma of a large volume plasma device. The removal of unutilized primary ionizing and nonthermal electrons from uniform density plasma and the imposition and control of the gradient in the electron temperature (T[Symbol: see text] T(e)) are all achieved by placing a large (2 m diameter) magnetic electron energy filter in the middle of the device. In the dressed plasma, the observed ETG turbulence in the lower hybrid range of frequencies ν = (1-80 kHz) is characterized by a broadband with a power law. The mean wave number k perpendicular ρ(e) = (0.1-0.2) satisfies the condition k perpendicular ρ(e) ≤ 1, where ρ(e) is the electron Larmor radius.

  12. A novel Gaussian-Sinc mixed basis set for electronic structure calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.

    2015-08-14

    A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree–Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the “localized” and “delocalized” regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the “delocalized” regions and the atom-centered Gaussian functions are used to represent the “localized” regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definablemore » and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree–Fock energies for atoms up to neon, the diatomic systems H{sub 2}, O{sub 2}, and N{sub 2}, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.« less

  13. Basis sets for the calculation of core-electron binding energies

    NASA Astrophysics Data System (ADS)

    Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

    2018-05-01

    Core-electron binding energies (CEBEs) computed within a Δ self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z + 1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy.

  14. High Temperature Wireless Communication And Electronics For Harsh Environment Applications

    NASA Technical Reports Server (NTRS)

    Hunter, G. W.; Neudeck, P. G.; Beheim, G. M.; Ponchak, G. E.; Chen, L.-Y

    2007-01-01

    In order for future aerospace propulsion systems to meet the increasing requirements for decreased maintenance, improved capability, and increased safety, the inclusion of intelligence into the propulsion system design and operation becomes necessary. These propulsion systems will have to incorporate technology that will monitor propulsion component conditions, analyze the incoming data, and modify operating parameters to optimize propulsion system operations. This implies the development of sensors, actuators, and electronics, with associated packaging, that will be able to operate under the harsh environments present in an engine. However, given the harsh environments inherent in propulsion systems, the development of engine-compatible electronics and sensors is not straightforward. The ability of a sensor system to operate in a given environment often depends as much on the technologies supporting the sensor element as the element itself. If the supporting technology cannot handle the application, then no matter how good the sensor is itself, the sensor system will fail. An example is high temperature environments where supporting technologies are often not capable of operation in engine conditions. Further, for every sensor going into an engine environment, i.e., for every new piece of hardware that improves the in-situ intelligence of the components, communication wires almost always must follow. The communication wires may be within or between parts, or from the engine to the controller. As more hardware is added, more wires, weight, complexity, and potential for unreliability is also introduced. Thus, wireless communication combined with in-situ processing of data would significantly improve the ability to include sensors into high temperature systems and thus lead toward more intelligent engine systems. NASA Glenn Research Center (GRC) is presently leading the development of electronics, communication systems, and sensors capable of prolonged stable

  15. Cluster perturbation theory for calculation of electronic properties of ensembles of metal nanoclusters

    NASA Astrophysics Data System (ADS)

    Zhumagulov, Yaroslav V.; Krasavin, Andrey V.; Kashurnikov, Vladimir A.

    2018-05-01

    The method is developed for calculation of electronic properties of an ensemble of metal nanoclusters with the use of cluster perturbation theory. This method is applied to the system of gold nanoclusters. The Greens function of single nanocluster is obtained by ab initio calculations within the framework of the density functional theory, and then is used in Dyson equation to group nanoclusters together and to compute the Greens function as well as the electron density of states of the whole ensemble. The transition from insulator state of a single nanocluster to metallic state of bulk gold is observed.

  16. Subgroup Benchmark Calculations for the Intra-Pellet Nonuniform Temperature Cases

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kim, Kang Seog; Jung, Yeon Sang; Liu, Yuxuan

    A benchmark suite has been developed by Seoul National University (SNU) for intrapellet nonuniform temperature distribution cases based on the practical temperature profiles according to the thermal power levels. Though a new subgroup capability for nonuniform temperature distribution was implemented in MPACT, no validation calculation has been performed for the new capability. This study focuses on bench-marking the new capability through a code-to-code comparison. Two continuous-energy Monte Carlo codes, McCARD and CE-KENO, are engaged in obtaining reference solutions, and the MPACT results are compared to the SNU nTRACER using a similar cross section library and subgroup method to obtain self-shieldedmore » cross sections.« less

  17. Subtractive procedure for calculating the anomalous electron magnetic moment in QED and its application for numerical calculation at the three-loop level

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Volkov, S. A., E-mail: volkoff-sergey@mail.ru

    2016-06-15

    A new subtractive procedure for canceling ultraviolet and infrared divergences in the Feynman integrals described here is developed for calculating QED corrections to the electron anomalous magnetic moment. The procedure formulated in the form of a forest expression with linear operators applied to Feynman amplitudes of UV-diverging subgraphs makes it possible to represent the contribution of each Feynman graph containing only electron and photon propagators in the form of a converging integral with respect to Feynman parameters. The application of the developed method for numerical calculation of two- and threeloop contributions is described.

  18. Electron-Transfer Ion/Ion Reactions of Doubly Protonated Peptides: Effect of Elevated Bath Gas Temperature

    PubMed Central

    Pitteri, Sharon J.; Chrisman, Paul A.; McLuckey, Scott A.

    2005-01-01

    In this study, the electron-transfer dissociation (ETD) behavior of cations derived from 27 different peptides (22 of which are tryptic peptides) has been studied in a 3D quadrupole ion trap mass spectrometer. Ion/ion reactions between peptide cations and nitrobenzene anions have been examined at both room temperature and in an elevated temperature bath gas environment to form ETD product ions. From the peptides studied, the ETD sequence coverage tends to be inversely related to peptide size. At room temperature, very high sequence coverage (~100%) was observed for small peptides (≤7 amino acids). For medium-sized peptides composed of 8–11 amino acids, the average sequence coverage was 46%. Larger peptides with 14 or more amino acids yielded an average sequence coverage of 23%. Elevated-temperature ETD provided increased sequence coverage over room-temperature experiments for the peptides of greater than 7 residues, giving an average of 67% for medium-sized peptides and 63% for larger peptides. Percent ETD, a measure of the extent of electron transfer, has also been calculated for the peptides and also shows an inverse relation with peptide size. Bath gas temperature does not have a consistent effect on percent ETD, however. For the tryptic peptides, fragmentation is localized at the ends of the peptides suggesting that the distribution of charge within the peptide may play an important role in determining fragmentation sites. A triply protonated peptide has also been studied and shows behavior similar to the doubly charged peptides. These preliminary results suggest that for a given charge state there is a maximum size for which high sequence coverage is obtained and that increasing the bath gas temperature can increase this maximum. PMID:16131079

  19. Ab initio determination of effective electron-phonon coupling factor in copper

    NASA Astrophysics Data System (ADS)

    Ji, Pengfei; Zhang, Yuwen

    2016-04-01

    The electron temperature Te dependent electron density of states g (ε), Fermi-Dirac distribution f (ε), and electron-phonon spectral function α2 F (Ω) are computed as prerequisites before achieving effective electron-phonon coupling factor Ge-ph. The obtained Ge-ph is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing Ge-ph from ab initio calculation shows a faster decrease of Te and increase of Tl than those using Ge-ph from phenomenological treatment. The approach of calculating Ge-ph and its implementation into MD-TTM simulation is applicable to other metals.

  20. Electron anions and the glass transition temperature.

    PubMed

    Johnson, Lewis E; Sushko, Peter V; Tomota, Yudai; Hosono, Hideo

    2016-09-06

    Properties of glasses are typically controlled by judicious selection of the glass-forming and glass-modifying constituents. Through an experimental and computational study of the crystalline, molten, and amorphous [Ca12Al14O32](2+) ⋅ (e(-))2, we demonstrate that electron anions in this system behave as glass modifiers that strongly affect solidification dynamics, the glass transition temperature, and spectroscopic properties of the resultant amorphous material. The concentration of such electron anions is a consequential control parameter: It invokes materials evolution pathways and properties not available in conventional glasses, which opens a unique avenue in rational materials design.

  1. Electron anions and the glass transition temperature

    DOE PAGES

    Johnson, Lewis E.; Sushko, Peter V.; Tomota, Yudai; ...

    2016-08-24

    Properties of glasses are typically controlled by judicious selection of the glass-forming and glass-modifying constituents. Through an experimental and computational study of the crystalline, molten, and amorphous [Ca 12Al 14O 32] 2+ ∙ (e –) 2, we demonstrate that electron anions in this system behave as glass-modifiers that strongly affect solidification dynamics, the glass transition temperature, and spectroscopic properties of the resultant amorphous material. Concentration of such electron anions is a consequential control parameter: it invokes materials evolution pathways and properties not available in conventional glasses, which opens a new avenue in rational materials design.

  2. Influence of low-temperature resistivity on fast electron transport in solids: scaling to fast ignition electron beam parameters

    NASA Astrophysics Data System (ADS)

    McKenna, P.; MacLellan, D. A.; Butler, N. M. H.; Dance, R. J.; Gray, R. J.; Robinson, A. P. L.; Neely, D.; Desjarlais, M. P.

    2015-06-01

    The role of low-temperature electrical resistivity in defining the transport properties of mega-Ampere currents of fast (MeV) electrons in solids is investigated using 3D hybrid particle-in-cell (PIC) simulations. By considering resistivity profiles intermediate to the ordered (lattice) and disordered forms of two example materials, lithium and silicon, it is shown that both the magnitude of the resistivity and the shape of the resistivity-temperature profile at low temperatures strongly affect the self-generated resistive magnetic fields and the onset of resistive instabilities, and thus the overall fast electron beam transport pattern. The scaling of these effects to the giga-Ampere electron currents required for the fast ignition scheme for inertial fusion is also explored.

  3. Use of Chemi-Ionization to Calculate Temperature of Hydrocarbon Flame

    NASA Astrophysics Data System (ADS)

    Shaikin, A. P.; Galiev, I. R.

    2018-04-01

    In the present paper, we have experimentally studied the dependences of the maximum temperature of the hydrocarbon flame on the electron current (due to the flame chemi-ionization), the width of the turbulent combustion zone, and the amount and composition of the air-fuel mixture in the combustion chamber of variable volume. Based on the proposed formula, we have been also able to estimate the temperature and compare with its experimental value showing that the convergence has been more than 85% at an excess air factor value ranging from 0.8 to 1.15. The obtained results can be used to predict and monitor the maximum flame temperature in the combustion chamber of an internal combustion engine and other power plants by using the ionization probe.

  4. High-Temperature and High-Pressure Study of Electronic and Thermal Properties of PbTaO3 and SnAlO3 Metal Perovskites by Density Functional Theory Calculations

    NASA Astrophysics Data System (ADS)

    Khandy, Shakeel Ahmad; Islam, Ishtihadah; Ganai, Zahid Saleem; Gupta, Dinesh C.; Parrey, Khursheed Ahmad

    2018-01-01

    First principles calculations on the thermodynamic properties of PbTaO3 and SnAlO3 in a temperature range from 0 K to 800 K and pressure range from 0 GPa to 30 GPa have been carried out within the framework of density functional theory (DFT). The band structures of these oxides at different pressures display an increase in metallic character with a concomitant decrease in lattice constants, while the bulk modulus increases with increasing pressure. The thermal concert of these materials has been analyzed in terms of the temperature and pressure variation in Debye temperature, thermal expansion, entropy, and the Grüneisen parameter. Debye temperatures have been calculated from the elastic parameters as well as the quasi-harmonic Debye model, which are 339.07 GPa for PbTaO3 and 714.36 GPa for SnAlO3.

  5. High temperature electronics applications in space exploration

    NASA Technical Reports Server (NTRS)

    Jurgens, R. F.

    1981-01-01

    The extension of the range of operating temperatures of electronic components and systems for planetary exploration is examined. In particular, missions which utilize balloon-borne instruments to study the Venusian and Jovian atmospheres are discussed. Semiconductor development and devices including power sources, ultrastable oscillators, transmitters, antennas, electromechanical devices, and deployment systems are addressed.

  6. Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Svane, A.; Trygg, J.; Johansson, B.

    1997-09-01

    Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energymore » and a term proportional to the total orbital moment, L{sub z}{sup 2}. The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. {copyright} {ital 1997} {ital The American Physical Society}« less

  7. Comptonization of X-rays by low-temperature electrons. [photon wavelength redistribution in cosmic sources

    NASA Technical Reports Server (NTRS)

    Illarionov, A.; Kallman, T.; Mccray, R.; Ross, R.

    1979-01-01

    A method is described for calculating the spectrum that results from the Compton scattering of a monochromatic source of X-rays by low-temperature electrons, both for initial-value relaxation problems and for steady-state spatial diffusion problems. The method gives an exact solution of the inital-value problem for evolution of the spectrum in an infinite homogeneous medium if Klein-Nishina corrections to the Thomson cross section are neglected. This, together with approximate solutions for problems in which Klein-Nishina corrections are significant and/or spatial diffusion occurs, shows spectral structure near the original photon wavelength that may be used to infer physical conditions in cosmic X-ray sources. Explicit results, shown for examples of time relaxation in an infinite medium and spatial diffusion through a uniform sphere, are compared with results obtained by Monte Carlo calculations and by solving the appropriate Fokker-Planck equation.

  8. Calculation of the Naval Long and Short Waste Package Three-Dimensional Thermal Interface Temperatures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    H. Marr

    2006-10-25

    The purpose of this calculation is to evaluate the thermal performance of the Naval Long and Naval Short spent nuclear fuel (SNF) waste packages (WP) in the repository emplacement drift. The scope of this calculation is limited to the determination of the temperature profiles upon the surfaces of the Naval Long and Short SNF waste package for up to 10,000 years of emplacement. The temperatures on the top of the outside surface of the naval canister are the thermal interfaces for the Naval Nuclear Propulsion Program (NNPP). The results of this calculation are intended to support Licensing Application design activities.

  9. Electronic structure of the bismuth family of high-temperature superconductors

    NASA Astrophysics Data System (ADS)

    Feng, Donglai

    High temperature superconductivity remains the central intellectual problem in condensed matter physics fifteen years after its discovery. Angle resolved photoemission spectroscopy (ARPES) directly probes the electronic structure, and has played an important role in the field of high temperature superconductors. With the recent advances in sample growth and the photoemission technique, we are able to study the electronic structure in great detail, and address regimes that were previously inaccessible. This thesis work contains systematic photoemission studies of the electronic structure of the Bi-family of high temperature superconductors, which include the single-layer system (Bi2201), the bi-layer system (Bi2212), and the tri-layer system (Bi2223). We show that, unlike conventional BCS superconductors, phase coherence information emerges in the single particle excitation spectrum of high temperature superconductors as the superconducting peak in Bi2212. The universality and various properties of this superconducting peak are studied in various systems. We argue that the origin of the superconducting peak may provide the key to understanding the mechanism of High-Tc superconductors. In addition, we identified a new experimental energy scale in the bilayer material, the anisotropic intra-bilayer coupling energy. For a long time, it was predicted that this energy scale would cause bilayer band splitting. We observe this phenomenon, for the first time, in heavily overdoped Bi2212. This new observation requires the revision of the previous picture of the electronic excitation in the Brillouin zone boundary. As the first ARPES study of a trilayer system, various detailed electronic properties of Bi2223 are examined. We show that, comparing with Bi2212, both superconducting gap and relative superconducting peak intensity become larger in Bi2223, however, the strength of the interlayer coupling within each unit cell is possibly weaker. These results suggest that the

  10. Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature

    NASA Astrophysics Data System (ADS)

    Trushin, Egor; Görling, Andreas

    2018-04-01

    We show that electronic phase transitions in zinc-blende semimetals with quadratic band touching (QBT) at the center of the Brillouin zone, like GaBi, InBi, or HgTe, can occur exclusively due to a change of the electronic temperature without the need to involve structural transformations or electron-phonon coupling. The commonly used Kohn-Sham density-functional methods based on local and semilocal density functionals employing the local density approximation (LDA) or generalized gradient approximations (GGAs), however, are not capable of describing such phenomena because they lack an intrinsic temperature dependence and account for temperature only via the occupation of bands, which essentially leads only to a shift of the Fermi level without changing the shape or topology of bands. Kohn-Sham methods using the exact temperature-dependent exchange potential, not to be confused with the Hartree-Fock exchange potential, on the other hand, describe such phase transitions. A simple modeling of correlation effects can be achieved by screening of the exchange. In the considered zinc-blende compounds the QBT is unstable at low temperatures and a transition to electronic states without QBT takes place. In the case of HgTe and GaBi Weyl points of type I and type II, respectively, emerge during the transitions. This demonstrates that Kohn-Sham methods can describe such topological phase transitions provided they are based on functionals more accurate than those within the LDA or GGA. Moreover, the electronic temperature is identified as a handle to tune topological materials.

  11. A Method for Calculating Transient Surface Temperatures and Surface Heating Rates for High-Speed Aircraft

    NASA Technical Reports Server (NTRS)

    Quinn, Robert D.; Gong, Leslie

    2000-01-01

    This report describes a method that can calculate transient aerodynamic heating and transient surface temperatures at supersonic and hypersonic speeds. This method can rapidly calculate temperature and heating rate time-histories for complete flight trajectories. Semi-empirical theories are used to calculate laminar and turbulent heat transfer coefficients and a procedure for estimating boundary-layer transition is included. Results from this method are compared with flight data from the X-15 research vehicle, YF-12 airplane, and the Space Shuttle Orbiter. These comparisons show that the calculated values are in good agreement with the measured flight data.

  12. Regional potential evapotranspiration in arid climates based on temperature, topography and calculated solar radiation

    NASA Astrophysics Data System (ADS)

    Shevenell, Lisa

    1999-03-01

    Values of evapotranspiration are required for a variety of water planning activities in arid and semi-arid climates, yet data requirements are often large, and it is costly to obtain this information. This work presents a method where a few, readily available data (temperature, elevation) are required to estimate potential evapotranspiration (PET). A method using measured temperature and the calculated ratio of total to vertical radiation (after the work of Behnke and Maxey, 1969) to estimate monthly PET was applied for the months of April-October and compared with pan evaporation measurements. The test area used in this work was in Nevada, which has 124 weather stations that record sufficient amounts of temperature data. The calculated PET values were found to be well correlated (R2=0·940-0·983, slopes near 1·0) with mean monthly pan evaporation measurements at eight weather stations.In order to extrapolate these calculated PET values to areas without temperature measurements and to sites at differing elevations, the state was divided into five regions based on latitude, and linear regressions of PET versus elevation were calculated for each of these regions. These extrapolated PET values generally compare well with the pan evaporation measurements (R2=0·926-0·988, slopes near 1·0). The estimated values are generally somewhat lower than the pan measurements, in part because the effects of wind are not explicitly considered in the calculations, and near-freezing temperatures result in a calculated PET of zero at higher elevations in the spring months. The calculated PET values for April-October are 84-100% of the measured pan evaporation values. Using digital elevation models in a geographical information system, calculated values were adjusted for slope and aspect, and the data were used to construct a series of maps of monthly PET. The resultant maps show a realistic distribution of regional variations in PET throughout Nevada which inversely mimics

  13. The temperature dependence of vibronic lineshapes: Linear electron-phonon coupling

    NASA Astrophysics Data System (ADS)

    Roos, Claudia; Köhn, Andreas; Gauss, Jürgen; Diezemann, Gregor

    2014-10-01

    We calculate the effect of a linear electron-phonon coupling on vibronic transitions of dye molecules of arbitrary complexity. With the assumption of known vibronic frequencies (for instance from quantum-chemical calculations), we give expressions for the absorption or emission lineshapes in a second-order cumulant expansion. We show that the results coincide with those obtained from generalized Redfield theory if one uses the time-local version of the theory and applies the secular approximation. Furthermore, the theory allows to go beyond the Huang-Rhys approximation and can be used to incorporate Dushinsky effects in the treatment of the temperature dependence of optical spectra. We consider both, a pure electron-phonon coupling independent of the molecular vibrations and a coupling bilinear in the molecular vibrational modes and the phonon coordinates. We discuss the behavior of the vibronic density of states for various models for the spectral density representing the coupling of the vibronic system to the harmonic bath. We recover some of the results that have been derived earlier for the spin-boson model and we show that the behavior of the spectral density at low frequencies determines the dominant features of the spectra. In case of the bilinear coupling between the molecular vibrations and the phonons we give analytical expressions for different spectral densities. The spectra are reminiscent of those obtained from the well known Brownian oscillator model and one finds a zero-phonon line and phonon-side bands located at vibrational frequencies of the dye. The intensity of the phonon-side bands diminishes with increasing vibrational frequencies and with decreasing coupling strength (Huang-Rhys factor). It vanishes completely in the Markovian limit where only a Lorentzian zero-phonon line is observed.

  14. Ion Temperature Measurements in an electron beam ion trap (EBIT)

    NASA Astrophysics Data System (ADS)

    Beiersdorfer, P.; Decaux, V.; Widmann, K.

    1997-11-01

    An electron beam ion trap consists of a Penning-type cylindrical trap traversed by a high-energy (<= 200 keV), high-density (Ne <= 10^13 cm-3) electron beam. Ions are trapped by the space charge potential of the electron beam, a static potential on the end electrodes, and a 3-T axial magnetic field [1]. The ions are heated by the electron beam and leave the trap once their kinetic energy suffices to overcome the potential barriers. Using high-resolution x-ray spectroscopy, we have made systematic measurements of the temperature of Ti^20+ and Cs^45+ ions in the trap [2]. The dependence of the ion temperature on operating parameters, such as trapping potential, beam current, and neutral gas pressure, will be presented. Temperatures as low as 15.4 ± 4.4 eV and as high as 2 keV were observed. *Work performed under the auspices of the U.S.D.o.E. by Lawrence Livermore National Laboratory under contract No. W-7405-ENG-48. [1] M. Levine et al., Phys. Scripta T22, 157 (1989). [2]P. Beiersdorfer et al., PRL 77, 5356 (1996); P. Beiersdorfer, in AIP Conf. Proc. No. 389, p. 121 (1997).

  15. Effective temperature of an ultracold electron source based on near-threshold photoionization.

    PubMed

    Engelen, W J; Smakman, E P; Bakker, D J; Luiten, O J; Vredenbregt, E J D

    2014-01-01

    We present a detailed description of measurements of the effective temperature of a pulsed electron source, based on near-threshold photoionization of laser-cooled atoms. The temperature is determined by electron beam waist scans, source size measurements with ion beams, and analysis with an accurate beam line model. Experimental data is presented for the source temperature as a function of the wavelength of the photoionization laser, for both nanosecond and femtosecond ionization pulses. For the nanosecond laser, temperatures as low as 14 ± 3 K were found; for femtosecond photoionization, 30 ± 5 K is possible. With a typical source size of 25 μm, this results in electron bunches with a relative transverse coherence length in the 10⁻⁴ range and an emittance of a few nm rad. © 2013 Elsevier B.V. All rights reserved.

  16. First principles and Debye model study of the thermodynamic, electronic and optical properties of MgO under high-temperature and pressure

    NASA Astrophysics Data System (ADS)

    Miao, Yurun; Li, Huayang; Wang, Hongjuan; He, Kaihua; Wang, Qingbo

    2018-02-01

    First principles and quasi-harmonic Debye model have been used to study the thermodynamic properties, enthalpies, electronic and optical properties of MgO up to the core-mantle boundary (CMB) condition (137 GPa and 3700 K). Thermodynamic properties calculation includes thermal expansion coefficient and capacity, which have been studied up to the CMB pressure (137 GPa) and temperature (3700 K) by the Debye model with generalized gradient approximation (GGA) and local-density approximation (LDA). First principles with hybrid functional method (PBE0) has been used to calculate the electronic and optical properties under pressure up to 137 GPa and 0 K. Our results show the Debye model with LDA and first principles with PBE0 can provide accurate thermodynamic properties, enthalpies, electronic and optical properties. Calculated enthalpies show that MgO keep NaCl (B1) structure up to 137 GPa. And MgO is a direct bandgap insulator with a 7.23 eV calculated bandgap. The bandgap increased with increasing pressure, which will induce a blue shift of optical properties. We also calculated the density of states (DOS) and discussed the relation between DOS and band, optical properties. Equations were used to fit the relations between pressure and bandgaps, absorption coefficient (α(ω)) of MgO. The equations can be used to evaluate pressure after careful calibration. Our calculations can not only be used to identify some geological processes, but also offer a reference to the applications of MgO in the future.

  17. New Equations for Calculating Principal and Fine-Structure Atomic Spectra for Single and Multi-Electron Atoms

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Surdoval, Wayne A.; Berry, David A.; Shultz, Travis R.

    A set of equations are presented for calculating atomic principal spectral lines and fine-structure energy splits for single and multi-electron atoms. Calculated results are presented and compared to the National Institute of Science and Technology database demonstrating very good accuracy. The equations do not require fitted parameters. The only experimental parameter required is the Ionization energy for the electron of interest. The equations have comparable accuracy and broader applicability than the single electron Dirac equation. Three Appendices discuss the origin of the new equations and present calculated results. New insights into the special relativistic nature of the Dirac equation andmore » its relationship to the new equations are presented.« less

  18. Implementing displacement damage calculations for electrons and gamma rays in the Particle and Heavy-Ion Transport code System

    NASA Astrophysics Data System (ADS)

    Iwamoto, Yosuke

    2018-03-01

    In this study, the Monte Carlo displacement damage calculation method in the Particle and Heavy-Ion Transport code System (PHITS) was improved to calculate displacements per atom (DPA) values due to irradiation by electrons (or positrons) and gamma rays. For the damage due to electrons and gamma rays, PHITS simulates electromagnetic cascades using the Electron Gamma Shower version 5 (EGS5) algorithm and calculates DPA values using the recoil energies and the McKinley-Feshbach cross section. A comparison of DPA values calculated by PHITS and the Monte Carlo assisted Classical Method (MCCM) reveals that they were in good agreement for gamma-ray irradiations of silicon and iron at energies that were less than 10 MeV. Above 10 MeV, PHITS can calculate DPA values not only for electrons but also for charged particles produced by photonuclear reactions. In DPA depth distributions under electron and gamma-ray irradiations, build-up effects can be observed near the target's surface. For irradiation of 90-cm-thick carbon by protons with energies of more than 30 GeV, the ratio of the secondary electron DPA values to the total DPA values is more than 10% and increases with an increase in incident energy. In summary, PHITS can calculate DPA values for all particles and materials over a wide energy range between 1 keV and 1 TeV for electrons, gamma rays, and charged particles and between 10-5 eV and 1 TeV for neutrons.

  19. Electron mobility in mercury cadmium telluride

    NASA Technical Reports Server (NTRS)

    Patterson, James D.

    1988-01-01

    A previously developed program, which includes all electronic interactions thought to be important, does not correctly predict the value of electron mobility in mercury cadmium telluride particularly near room temperature. Part of the reason for this discrepancy is thought to be the way screening is handled. It seems likely that there are a number of contributors to errors in the calculation. The objective is to survey the calculation, locate reasons for differences between experiment and calculation, and suggest improvements.

  20. TU-F-CAMPUS-T-05: A Cloud-Based Monte Carlo Dose Calculation for Electron Cutout Factors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mitchell, T; Bush, K

    Purpose: For electron cutouts of smaller sizes, it is necessary to verify electron cutout factors due to perturbations in electron scattering. Often, this requires a physical measurement using a small ion chamber, diode, or film. The purpose of this study is to develop a fast Monte Carlo based dose calculation framework that requires only a smart phone photograph of the cutout and specification of the SSD and energy to determine the electron cutout factor, with the ultimate goal of making this cloud-based calculation widely available to the medical physics community. Methods: The algorithm uses a pattern recognition technique to identifymore » the corners of the cutout in the photograph as shown in Figure 1. It then corrects for variations in perspective, scaling, and translation of the photograph introduced by the user’s positioning of the camera. Blob detection is used to identify the portions of the cutout which comprise the aperture and the portions which are cutout material. This information is then used define physical densities of the voxels used in the Monte Carlo dose calculation algorithm as shown in Figure 2, and select a particle source from a pre-computed library of phase-spaces scored above the cutout. The electron cutout factor is obtained by taking a ratio of the maximum dose delivered with the cutout in place to the dose delivered under calibration/reference conditions. Results: The algorithm has been shown to successfully identify all necessary features of the electron cutout to perform the calculation. Subsequent testing will be performed to compare the Monte Carlo results with a physical measurement. Conclusion: A simple, cloud-based method of calculating electron cutout factors could eliminate the need for physical measurements and substantially reduce the time required to properly assure accurate dose delivery.« less

  1. Electron-phonon relaxation and excited electron distribution in gallium nitride

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhukov, V. P.; Donostia International Physics Center; Tyuterev, V. G., E-mail: valtyut00@mail.ru

    2016-08-28

    We develop a theory of energy relaxation in semiconductors and insulators highly excited by the long-acting external irradiation. We derive the equation for the non-equilibrium distribution function of excited electrons. The solution for this function breaks up into the sum of two contributions. The low-energy contribution is concentrated in a narrow range near the bottom of the conduction band. It has the typical form of a Fermi distribution with an effective temperature and chemical potential. The effective temperature and chemical potential in this low-energy term are determined by the intensity of carriers' generation, the speed of electron-phonon relaxation, rates ofmore » inter-band recombination, and electron capture on the defects. In addition, there is a substantial high-energy correction. This high-energy “tail” largely covers the conduction band. The shape of the high-energy “tail” strongly depends on the rate of electron-phonon relaxation but does not depend on the rates of recombination and trapping. We apply the theory to the calculation of a non-equilibrium distribution of electrons in an irradiated GaN. Probabilities of optical excitations from the valence to conduction band and electron-phonon coupling probabilities in GaN were calculated by the density functional perturbation theory. Our calculation of both parts of distribution function in gallium nitride shows that when the speed of the electron-phonon scattering is comparable with the rate of recombination and trapping then the contribution of the non-Fermi “tail” is comparable with that of the low-energy Fermi-like component. So the high-energy contribution can essentially affect the charge transport in the irradiated and highly doped semiconductors.« less

  2. Engineering Room-temperature Superconductors Via ab-initio Calculations

    NASA Astrophysics Data System (ADS)

    Gulian, Mamikon; Melkonyan, Gurgen; Gulian, Armen

    The BCS, or bosonic model of superconductivity, as Little and Ginzburg have first argued, can bring in superconductivity at room temperatures in the case of high-enough frequency of bosonic mode. It was further elucidated by Kirzhnitset al., that the condition for existence of high-temperature superconductivity is closely related to negative values of the real part of the dielectric function at finite values of the reciprocal lattice vectors. In view of these findings, the task is to calculate the dielectric function for real materials. Then the poles of this function will indicate the existence of bosonic excitations which can serve as a "glue" for Cooper pairing, and if the frequency is high enough, and the dielectric matrix is simultaneously negative, this material is a good candidate for very high-Tc superconductivity. Thus, our approach is to elaborate a methodology of ab-initio calculation of the dielectric function of various materials, and then point out appropriate candidates. We used the powerful codes (TDDF with the DP package in conjunction with ABINIT) for computing dielectric responses at finite values of the wave vectors in the reciprocal lattice space. Though our report is concerned with the particular problem of superconductivity, the application range of the data processing methodology is much wider. The ability to compute the dielectric function of existing and still non-existing (though being predicted!) materials will have many more repercussions not only in fundamental sciences but also in technology and industry.

  3. CALCULATION OF ELECTRON AFFINITIES OF POLYCYCLIC AROMATIC HYDROCARBONS AND SOVATION ENERGIES OF THEIR ANIONS

    EPA Science Inventory

    Electron affinities (EAs) and free energies for electron attachment have been calculated for 42 polynuclear aromatic hydrocarbons and related molecules by a variety of theoretical models, including Koopmans' theorem methods and the L1E method from differences in energy between th...

  4. Synthesis of AuPd alloyed nanoparticles via room-temperature electron reduction with argon glow discharge as electron source.

    PubMed

    Yang, Manman; Wang, Zongyuan; Wang, Wei; Liu, Chang-Jun

    2014-01-01

    Argon glow discharge has been employed as a cheap, environmentally friendly, and convenient electron source for simultaneous reduction of HAuCl4 and PdCl2 on the anodic aluminum oxide (AAO) substrate. The thermal imaging confirms that the synthesis is operated at room temperature. The reduction is conducted with a short time (30 min) under the pressure of approximately 100 Pa. This room-temperature electron reduction operates in a dry way and requires neither hydrogen nor extra heating nor chemical reducing agent. The analyses using X-ray photoelectron spectroscopy (XPS) confirm all the metallic ions have been reduced. The characterization with X-ray diffraction (XRD) and high-resolution transmission electron microscopy (HRTEM) shows that AuPd alloyed nanoparticles are formed. There also exist some highly dispersed Au and Pd monometallic particles that cannot be detected by XRD and transmission electron microscopy (TEM) because of their small particle sizes. The observed AuPd alloyed nanoparticles are spherical with an average size of 14 nm. No core-shell structure can be observed. The room-temperature electron reduction can be operated in a larger scale. It is an easy way for the synthesis of AuPd alloyed nanoparticles.

  5. Determination of electron temperature in a penning discharge by the helium line ratio method

    NASA Technical Reports Server (NTRS)

    Richardson, R. W.

    1975-01-01

    The helium line ratio technique was used to determine electron temperatures in a toroidal steady-state Penning discharge operating in helium. Due to the low background pressure, less than .0001 torr, and the low electron density, the corona model is expected to provide a good description of the excitation processes in this discharge. In addition, by varying the Penning discharge anode voltage and background pressure, it is possible to vary the electron temperature as measured by the line ratio technique over a wide range (10 to 100+ eV). These discharge characteristics allow a detailed comparison of electron temperatures measured from different possible line ratios over a wide range of temperatures and under reproducible steady-state conditions. Good agreement is found between temperatures determined from different neutral line ratios, but use of the helium ion line results in a temperature systematically 10 eV high compared to that from the neutral lines.

  6. The LANL P14 temperature control electronics for the waveshaping filter

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Nahman, N.S.

    1993-12-17

    The Pulse Waveform Standard is designed to be operated in a laboratory environment in which the temperature is controlled and maintained at 22 C. The temperature controller of the Pulse Waveform Standard must be set to operate at 30 C. This report gives information for calibrating and maintaining the temperature control electronics. Temperature controller circuit diagrams and temperature controller circuit board layouts are included.

  7. Experimental and theoretical investigation of the temperature dependent electronic quenching of O(1D) atoms in collisions with Kr

    NASA Astrophysics Data System (ADS)

    Nuñez-Reyes, Dianailys; Kłos, Jacek; Alexander, Millard H.; Dagdigian, Paul J.; Hickson, Kevin M.

    2018-03-01

    The kinetics and dynamics of the collisional electronic quenching of O(1D) atoms by Kr have been investigated in a joint experimental and theoretical study. The kinetics of quenching were measured over the temperature range 50-296 K using the Laval nozzle method. O(1D) atoms were prepared by 266 nm photolysis of ozone, and the decay of the O(1D) concentration was monitored through vacuum ultraviolet fluorescence at 115.215 nm, from which the rate constant was determined. To interpret the experiments, a quantum close-coupling treatment of the quenching transition from the 1D state to the 3Pj fine-structure levels in collisions with Kr, and also Ar and Xe, was carried out. The relevant potential energy curves and spin-orbit coupling matrix elements were obtained in electronic structure calculations. We find reasonable agreement between computed temperature-dependent O(1D)-Rg (Rg = Ar, Kr, Xe) quenching rate constants and the present measurements for Kr and earlier measurements. In particular, the temperature dependence is well described.

  8. Superconductivity in electron-doped arsenene

    NASA Astrophysics Data System (ADS)

    Kong, Xin; Gao, Miao; Yan, Xun-Wang; Lu, Zhong-Yi; Xiang, Tao

    2018-04-01

    Based on the first-principles density functional theory electronic structure calculation, we investigate the possible phonon-mediated superconductivity in arsenene, a two-dimensional buckled arsenic atomic sheet, under electron doping. We find that the strong superconducting pairing interaction results mainly from the $p_z$-like electrons of arsenic atoms and the $A_1$ phonon mode around the $K$ point, and the superconducting transition temperature can be as high as 30.8 K in the arsenene with 0.2 doped electrons per unit cell and 12\\% applied biaxial tensile strain. This transition temperature is about ten times higher than that in the bulk arsenic under high pressure. It is also the highest transition temperature that is predicted for electron-doped two-dimensional elemental superconductors, including graphene, silicene, phosphorene, and borophene.

  9. Gauge-origin dependence in electronic g-tensor calculations

    NASA Astrophysics Data System (ADS)

    Glasbrenner, Michael; Vogler, Sigurd; Ochsenfeld, Christian

    2018-06-01

    We present a benchmark study on the gauge-origin dependence of the electronic g-tensor using data from unrestricted density functional theory calculations with the spin-orbit mean field ansatz. Our data suggest in accordance with previous studies that g-tensor calculations employing a common gauge-origin are sufficiently accurate for small molecules; however, for extended molecules, the introduced errors can become relevant and significantly exceed the basis set error. Using calculations with the spin-orbit mean field ansatz and gauge-including atomic orbitals as a reference, we furthermore show that the accuracy and reliability of common gauge-origin approaches in larger molecules depends strongly on the locality of the spin density distribution. We propose a new pragmatic ansatz for choosing the gauge-origin which takes the spin density distribution into account and gives reasonably accurate values for molecules with a single localized spin center. For more general cases like molecules with several spatially distant spin centers, common gauge-origin approaches are shown to be insufficient for consistently achieving high accuracy. Therefore the computation of g-tensors using distributed gauge-origin methods like gauge-including atomic orbitals is considered as the ideal approach and is recommended for larger molecular systems.

  10. [Temperature measurement of DC argon plasma jet].

    PubMed

    Yan, Jian-Hua; Pan, Xin-Chao; Ma, Zeng-Yi; Tu, Xin; Cen, Ke-Fa

    2008-01-01

    The electron temperature of DC arc plasma jet is an important parameter, which determines the characteristics of plasma jet. The measurement of emission spectrum was performed to obtain the spectral intensities of some Ar lines and the method of diagrammatic view of Boltzmann was adopted to calculate the electron temperature. The results indicated that the electron temperature dropped at different speed along with the axes of the plasma jet and rose rapidly when the current was increased, and it also rose when the flowrate of argon was increased.

  11. Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

    NASA Astrophysics Data System (ADS)

    Oberhofer, Harald; Blumberger, Jochen

    2010-12-01

    We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( {< {| {H_ab } |^2 } > } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

  12. Electronic states of Zn2 - Ab initio calculations of a prototype for Hg2

    NASA Technical Reports Server (NTRS)

    Hay, P. J.; Dunning, T. H., Jr.; Raffenetti, R. C.

    1976-01-01

    The electronic states of Zn2 are investigated by ab initio polarization configuration-interaction calculations. Molecular states dissociating to Zn(1S) + Zn(1S, 3P, 1P) and Zn(3P) + Zn(3P) are treated. Important effects from states arising from Zn(+)(25) + Zn(-)(2P) are found in the potential-energy curves and electronic-transition moments. A model calculation for Hg2 based on the Zn2 curves and including spin-orbit coupling leads to a new interpretation of the emission bands in Hg vapor.

  13. Electron temperature structures associated with magnetic tearing modes in the Madison Symmetric Torus

    NASA Astrophysics Data System (ADS)

    Stephens, Hillary Dianne

    Tearing mode induced magnetic islands have a significant impact on the thermal characteristics of magnetically confined plasmas such as those in the reversed-field-pinch. Using a state-of-the-art Thomson scattering (TS) diagnostic, electron temperature fluctuations correlated with magnetic tearing modes have been observed on the Madison Symmetric Torus reversed-field-pinch. The TS diagnostic consists of two independently triggerable Nd:YAG lasers that can each pulse up to 15 times each plasma discharge and 21 General Atomics polchromators equipped with avalanche photodiode modules. Detailed calibrations focusing on accuracy, ease of use and repeatability and in-situ measurements have been performed on the system. Electron temperature (Te) profiles are acquired at 25 kHz with 2 cm or less resolution along the minor radius, sufficient to measure the effect of an island on the profile as the island rotates by the measurement point. Bayesian data analysis techniques are developed and used to detect fluctuations over an ensemble of shots. Four cases are studied; standard plasmas in quiescent periods, through sawteeth, through core reconnection events and in plasmas where the tearing mode activity is decreased. With a spectrum of unstable tearing modes, remnant islands that tend to flatten the temperature profile are present in the core between sawtooth-like reconnection events. This flattening is characteristic of rapid parallel heat conduction along helical magnetic field lines. The spatial structure of the temperature fluctuations show that the location of the rational surface of the m/n = 1/6 tearing mode is significantly further in than equilibrium suggestions predict. The fluctuations also provide a measurement of the remnant island width which is significantly smaller than the predicted full island width. These correlated fluctuations disappear during both global and core reconnection events. In striking contrast to temperature flattening, a temperature gradient

  14. Spectroscopic studies of GTA welding plasmas. Temperature calculation and dilution measurement

    NASA Astrophysics Data System (ADS)

    Lacroix, D.; Boudot, C.; Jeandel, G.

    1999-10-01

    A spectroscopic study of the GTAW plasma-plume created during the welding of stainless steel and other materials (iron, nickel and chromium) has been carried out. The spectra of these plasmas have been studied for several welding parameters. Temperature calculations are based on the observation of relative intensities and shapes of the emission peaks. We assume that the plasma is in local thermal equilibrium. The temperature is calculated with the Boltzmann plot method from twelve iron emission lines (in the range 368 385 nm): it varies between 9650 and 12 100 K. Dilution experiments have been carried out. We checked the mixing of metals: during welding of two different metallic plates and during welding with an Inconel wire. Dilution is monitored following the intensity of some characteristic emission lines (chromium and nickel). Comparison of spectroscopic results and metallographic ones is made.

  15. Explicit finite-volume time-marching calculations of total temperature distributions in turbulent flow

    NASA Technical Reports Server (NTRS)

    Nicholson, Stephen; Moore, Joan G.; Moore, John

    1987-01-01

    A method was developed which calculates two-dimensional, transonic, viscous flow in ducts. The finite volume, time-marching formulation is used to obtain steady flow solutions of the Reynolds-averaged form of the Navier-Stokes equations. The entire calculation is performed in the physical domain. This paper investigates the introduction of a new formulation of the energy equation which gives improved transient behavior as the calculation converges. The effect of variable Prandtl number on the temperature distribution through the boundary layer is also investigated. A turbulent boundary layer in an adverse pressure gradient (M = 0.55) is used to demonstrate the improved transient temperature distribution obtained when the new formulation of the energy equation is used. A flat plate turbulent boundary layer with a supersonic free-stream Mach number of 2.8 is used to investigate the effect of Prandtl number on the distribution of properties through the boundary layer. The computed total temperature distribution and recovery factor agree well with the measurements when a variable Prandtl number is used through the boundary layer.

  16. Explicit finite-volume time-marching calculations of total temperature distributions in turbulent flow

    NASA Technical Reports Server (NTRS)

    Nicholson, Stephen; Moore, Joan G.; Moore, John

    1986-01-01

    A method was developed which calculates two-dimensional, transonic, viscous flow in ducts. The finite volume, time-marching formulation is used to obtain steady flow solutions of the Reynolds-averaged form of the Navier-Stokes equations. The entire calculation is performed in the physical domain. This paper investigates the introduction of a new formulation of the energy equation which gives improved transient behavior as the calculation converges. The effect of variable Prandtl number on the temperature distribution through the boundary layer is also investigated. A turbulent boundary layer in an adverse pressure gradient (M = 0.55) is used to demonstrate the improved transient temperature distribution obtained when the new formulation of the energy equation is used. A flat plate turbulent boundary layer with a supersonic free-stream Mach number of 2.8 is used to investigate the effect of Prandtl number on the distribution of properties through the boundary layer. The computed total temperature distribution and recovery factor agree well with the measurements when a variable Prandtl number is used through the boundary layer.

  17. Ambient-temperature diffusion and gettering of Pt atoms in GaN with surface defect region under 60Co gamma or MeV electron irradiation

    NASA Astrophysics Data System (ADS)

    Hou, Ruixiang; Li, Lei; Fang, Xin; Xie, Ziang; Li, Shuti; Song, Weidong; Huang, Rong; Zhang, Jicai; Huang, Zengli; Li, Qiangjie; Xu, Wanjing; Fu, Engang; Qin, G. G.

    2018-01-01

    Generally, the diffusion and gettering of impurities in GaN needs high temperature. Calculated with the ambient-temperature extrapolation value of the high temperature diffusivity of Pt atoms in GaN reported in literature, the time required for Pt atoms diffusing 1 nm in GaN at ambient temperature is about 19 years. Therefore, the ambient-temperature diffusion and gettering of Pt atoms in GaN can hardly be observed. In this work, the ambient-temperature diffusion and gettering of Pt atoms in GaN is reported for the first time. It is demonstrated by use of secondary ion mass spectroscopy that in the condition of introducing a defect region on the GaN film surface by plasma, and subsequently, irradiated by 60Co gamma-ray or 3 MeV electrons, the ambient-temperature diffusion and gettering of Pt atoms in GaN can be detected. It is more obvious with larger irradiation dose and higher plasma power. With a similar surface defect region, the ambient-temperature diffusion and gettering of Pt atoms in GaN stimulated by 3 MeV electron irradiation is more marked than that stimulated by gamma irradiation. The physical mechanism of ambient-temperature diffusion and gettering of Pt atoms in a GaN film with a surface defect region stimulated by gamma or MeV electron irradiation is discussed.

  18. First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections.

    PubMed

    Mizoguchi, Teruyasu; Matsunaga, Katsuyuki; Tochigi, Eita; Ikuhara, Yuichi

    2012-01-01

    Theoretical calculations of electron energy loss near edge structures (ELNES) of lattice imperfections, particularly a Ni(111)/ZrO₂(111) heterointerface and an Al₂O₃ stacking fault on the {1100} plane, are performed using a first principles pseudopotential method. The present calculation can qualitatively reproduce spectral features as well as chemical shifts in experiment by employing a special pseudopotential designed for the excited atom with a core-hole. From the calculation, spectral changes observed in O-K ELNES from a Ni/ZrO₂ interface can be attributable to interfacial oxygen-Ni interactions. In the O-K ELNES of Al₂O₃ stacking faults, theoretical calculation suggests that the spectral feature reflects coordination environment and chemical bonding. Powerful combinations of ELNES with a pseudopotential method used to investigate the atomic and electronic structures of lattice imperfections are demonstrated. Copyright © 2011 Elsevier Ltd. All rights reserved.

  19. Ab initio calculation of electron–phonon coupling in monoclinic β-Ga{sub 2}O{sub 3} crystal

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ghosh, Krishnendu, E-mail: kghosh3@buffalo.edu; Singisetti, Uttam, E-mail: uttamsin@buffalo.edu

    2016-08-15

    The interaction between electrons and vibrational modes in monoclinic β-Ga{sub 2}O{sub 3} is theoretically investigated using ab-initio calculations. The large primitive cell of β-Ga{sub 2}O{sub 3} gives rise to 30 phonon modes all of which are taken into account in transport calculation. The electron-phonon interaction is calculated under density functional perturbation theory and then interpolated using Wannier–Fourier interpolation. The long-range interaction elements between electrons and polar optical phonon (POP) modes are calculated separately using the Born effective charge tensor. The direction dependence of the long-range POP coupling in a monoclinic crystal is explored and is included in the transport calculations.more » Scattering rate calculations are done using the Fermi golden rule followed by solving the Boltzmann transport equation using the Rode's method to estimate low field mobility. A room temperature mobility of 115 cm{sup 2}/V s is observed. Comparison with recent experimentally reported mobility is done for a wide range of temperatures (30 K–650 K). It is also found that the POP interaction dominates the electron mobility under low electric field conditions. The relative contribution of the different POP modes is analyzed and the mode 21 meV POP is found to have the highest impact on low field electron mobility at room temperature.« less

  20. Oblique ion-acoustic cnoidal waves in two temperature superthermal electrons magnetized plasma

    NASA Astrophysics Data System (ADS)

    Panwar, A.; Ryu, C. M.; Bains, A. S.

    2014-12-01

    A study is presented for the oblique propagation of ion acoustic cnoidal waves in a magnetized plasma consisting of cold ions and two temperature superthermal electrons modelled by kappa-type distributions. Using the reductive perturbation method, the nonlinear Korteweg de-Vries equation is derived, which further gives the solutions with a special type of cnoidal elliptical functions. Both compressive and rarefactive structures are found for these cnoidal waves. Nonlinear periodic cnoidal waves are explained in terms of plasma parameters depicting the Sagdeev potential and the phase curves. It is found that the density ratio of hot electrons to ions μ significantly modifies compressive/refractive wave structures. Furthermore, the combined effects of superthermality of cold and hot electrons κ c , κ h , cold to hot electron temperature ratio σ, angle of propagation and ion cyclotron frequency ωci have been studied in detail to analyze the height and width of compressive/refractive cnoidal waves. The findings in the present study could have important implications in understanding the physics of electrostatic wave structures in the Saturn's magnetosphere where two temperature superthermal electrons are present.

  1. Calculations of stopping powers of 100 eV-30 keV electrons in 31 elemental solids

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tanuma, S.; Powell, C. J.; Penn, D. R.

    We present calculated electron stopping powers (SPs) for 31 elemental solids (Li, Be, glassy C, graphite, diamond, Na, Mg, K, Sc, Ti, V, Fe, Y, Zr, Nb, Mo, Ru, Rh, In, Sn, Cs, Gd, Tb, Dy, Hf, Ta, W, Re, Os, Ir, and Bi). These SPs were determined with an algorithm previously used for the calculation of electron inelastic mean free paths and from energy-loss functions (ELFs) derived from experimental optical data. The SP calculations were made for electron energies between 100 eV and 30 keV and supplement our earlier SP calculations for ten additional solids (Al, Si, Cr, Ni,more » Cu, Ge, Pd, Ag, Pt, and Au). Plots of SP versus atomic number for the group of 41 solids show clear trends. Multiple peaks and shoulders are seen that result from the contributions of valence-electron and various inner-shell excitations. Satisfactory agreement was found between the calculated SPs and values from the relativistic Bethe SP equation with recommended values of the mean excitation energy (MEE) for energies above 10 keV. We determined effective MEEs versus maximum excitation energy from the ELFs for each solid. Plots of effective MEE versus atomic number showed the relative contributions of valence-electron and different core-electron excitations to the MEE. For a maximum excitation energy of 30 keV, our effective MEEs agreed well for Be, graphite, Na, Al, and Si with recommended MEEs; a difference for Li was attributed to sample oxidation in the SP measurements for the recommended MEE. Substantially different effective MEEs were found for the three carbon allotropes (graphite, diamond, and glassy C)« less

  2. Enhancement of Curie temperature of barium hexaferrite by dense electronic excitations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sharma, Manju; Kashyap, Subhash C.; Gupta, Hem C.

    2014-07-15

    Curie temperature of polycrystalline barium hexaferrite (BaFe{sub 12}O{sub 19}), prepared by conventional solid state technique, is anomalously and significantly enhanced (by nearly 15%) by energetic heavy ion irradiation (150 MeV, Ag{sup 12+}) at ambient temperature due to dense electronic excitations Moderate fluence (1 × 10{sup 12} ions/cm{sup 2}) induces structural defects giving rise to above enhancement. As established by X-ray diffraction, scanning electron microscopy and Raman studies, higher fluence (1 × 10{sup 13} ions/cm{sup 2}) has structurally transformed the sample to amorphous phase with marginal change in magnetization and Curie temperature.

  3. Electronic structure and optical properties of noncentrosymmetric LiGaSe2: Experimental measurements and DFT band structure calculations

    NASA Astrophysics Data System (ADS)

    Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Ananchenko, L. N.; Isaenko, L. I.; Yelisseyev, A. P.; Khyzhun, O. Y.

    2017-04-01

    We report on measurements of X-ray photoelectron (XP) spectra for pristine and Ar+ ion-irradiated surfaces of LiGaSe2 single crystal grown by Bridgman-Stockbarger method. Electronic structure of the LiGaSe2 compound is studied from a theoretical and experimental viewpoint. In particular, total and partial densities of states of LiGaSe2 are investigated by density functional theory (DFT) calculations employing the augmented plane wave + local orbitals (APW + lo) method and they are verified by data of X-ray spectroscopy measurements. The DFT calculations indicate that the main contributors to the valence band of LiGaSe2 are the Se 4p states, which contribute mainly at the top and in the upper portion of the valence band, with also essential contributions of these states in the lower portion of the band. Other substantial contributions to the valence band of LiGaSe2 emerge from the Ga 4s and Ga 4p states contributing mainly at the lower ant upper portions of the valence band, respectively. With respect to the conduction band, the calculations indicate that its bottom is composed mainly from contributions of the unoccupied Ga s and Se p states. The present calculations are confirmed experimentally when comparing the XP valence-band spectrum of the LiGaS2 single crystal on a common energy scale with the X-ray emission bands representing the energy distribution of the Ga 4p and Se 4p states. Measurements of the fundamental absorption edges at room temperature reveal that bandgap value, Eg, of LiGaSe2 is equal to 3.47 eV and the Eg value increases up to 3.66 eV when decreasing temperature to 80 K. The main optical characteristics of the LiGaSe2 compound are clarified by the DFT calculations.

  4. Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Franco-Pérez, Marco, E-mail: qimfranco@hotmail.com, E-mail: jlgm@xanum.uam.mx; Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1; Gázquez, José L., E-mail: qimfranco@hotmail.com, E-mail: jlgm@xanum.uam.mx

    We extend the definition of the electronic chemical potential (μ{sub e}) and chemical hardness (η{sub e}) to finite temperatures by considering a reactive chemical species as a true open system to the exchange of electrons, working exclusively within the framework of the grand canonical ensemble. As in the zero temperature derivation of these descriptors, the response of a chemical reagent to electron-transfer is determined by the response of the (average) electronic energy of the system, and not by intrinsic thermodynamic properties like the chemical potential of the electron-reservoir which is, in general, different from the electronic chemical potential, μ{sub e}.more » Although the dependence of the electronic energy on electron number qualitatively resembles the piecewise-continuous straight-line profile for low electronic temperatures (up to ca. 5000 K), the introduction of the temperature as a free variable smoothens this profile, so that derivatives (of all orders) of the average electronic energy with respect to the average electron number exist and can be evaluated analytically. Assuming a three-state ensemble, well-known results for the electronic chemical potential at negative (−I), positive (−A), and zero values of the fractional charge (−(I + A)/2) are recovered. Similarly, in the zero temperature limit, the chemical hardness is formally expressed as a Dirac delta function in the particle number and satisfies the well-known reciprocity relation with the global softness.« less

  5. Fast Simulation of the Impact Parameter Calculation of Electrons through Pair Production

    NASA Astrophysics Data System (ADS)

    Bang, Hyesun; Kweon, MinJung; Huh, Kyoung Bum; Pachmayer, Yvonne

    2018-05-01

    A fast simulation method is introduced that reduces tremendously the time required for the impact parameter calculation, a key observable in physics analyses of high energy physics experiments and detector optimisation studies. The impact parameter of electrons produced through pair production was calculated considering key related processes using the Bethe-Heitler formula, the Tsai formula and a simple geometric model. The calculations were performed at various conditions and the results were compared with those from full GEANT4 simulations. The computation time using this fast simulation method is 104 times shorter than that of the full GEANT4 simulation.

  6. Electron-phonon coupling from finite differences

    NASA Astrophysics Data System (ADS)

    Monserrat, Bartomeu

    2018-02-01

    The interaction between electrons and phonons underlies multiple phenomena in physics, chemistry, and materials science. Examples include superconductivity, electronic transport, and the temperature dependence of optical spectra. A first-principles description of electron-phonon coupling enables the study of the above phenomena with accuracy and material specificity, which can be used to understand experiments and to predict novel effects and functionality. In this topical review, we describe the first-principles calculation of electron-phonon coupling from finite differences. The finite differences approach provides several advantages compared to alternative methods, in particular (i) any underlying electronic structure method can be used, and (ii) terms beyond the lowest order in the electron-phonon interaction can be readily incorporated. But these advantages are associated with a large computational cost that has until recently prevented the widespread adoption of this method. We describe some recent advances, including nondiagonal supercells and thermal lines, that resolve these difficulties, and make the calculation of electron-phonon coupling from finite differences a powerful tool. We review multiple applications of the calculation of electron-phonon coupling from finite differences, including the temperature dependence of optical spectra, superconductivity, charge transport, and the role of defects in semiconductors. These examples illustrate the advantages of finite differences, with cases where semilocal density functional theory is not appropriate for the calculation of electron-phonon coupling and many-body methods such as the GW approximation are required, as well as examples in which higher-order terms in the electron-phonon interaction are essential for an accurate description of the relevant phenomena. We expect that the finite difference approach will play a central role in future studies of the electron-phonon interaction.

  7. Electron temperatures within magnetic clouds between 2 and 4 AU: Voyager 2 observations

    NASA Astrophysics Data System (ADS)

    Sittler, E. C.; Burlaga, L. F.

    1998-08-01

    We have performed an analysis of Voyager 2 plasma electron observations within magnetic clouds between 2 and 4 AU identified by Burlaga and Behannon [1982]. The analysis has been confined to three of the magnetic clouds identified by Burlaga and Behannon that had high-quality data. The general properties of the plasma electrons within a magnetic cloud are that (1) the moment electron temperature anticorrelates with the electron density within the cloud, (2) the ratio Te/Tp tends to be >1, and (3) on average, Te/Tp~7.0. All three results are consistent with previous electron observations within magnetic clouds. Detailed analyses of the core and halo populations within the magnetic clouds show no evidence of either an anticorrelation between the core temperature TC and the electron density Ne or an anticorrelation between the halo temperature TH and the electron density. Within the magnetic clouds the halo component can contribute more than 50% of the electron pressure. The anticorrelation of Te relative to Ne can be traced to the density of the halo component relative to the density of the core component. The core electrons dominate the electron density. When the density goes up, the halo electrons contribute less to the electron pressure, so we get a lower Te. When the electron density goes down, the halo electrons contribute more to the electron pressure, and Te goes up. We find a relation between the electron pressure and density of the form Pe=αNeγ with γ~0.5.

  8. CCC calculated differential cross sections of electron-H2 scattering

    NASA Astrophysics Data System (ADS)

    Fursa, Dmitry; Zammit, Mark; Savage, Jeremy; Bray, Igor

    2016-09-01

    Recently we applied the molecular convergent close-coupling (CCC) method to electron scattering from molecular hydrogen H2. Convergence of the major differential cross sections has been explicitly demonstrated in the fixed-nuclei approximation. A large close-coupling expansion that coupled highly excited states and ionization channels proved to be important to obtain convergent results. Here we present benchmark elastic and electronic excitation differential cross sections for b3Σu+ , a3Σg+ , c3Πu , B1Σu+ , EF1Σg+ , C1Πu , and e3Σu+ states and compare with available experiment and previous calculations. Work supported by Los Alamos National Laboratory and Curtin University.

  9. Calculation of the Curie temperature of Ni using first principles based Wang-Landau Monte-Carlo

    NASA Astrophysics Data System (ADS)

    Eisenbach, Markus; Yin, Junqi; Li, Ying Wai; Nicholson, Don

    2015-03-01

    We combine constrained first principles density functional with a Wang-Landau Monte Carlo algorithm to calculate the Curie temperature of Ni. Mapping the magnetic interactions in Ni onto a Heisenberg like model to underestimates the Curie temperature. Using a model we show that the addition of the magnitude of the local magnetic moments can account for the difference in the calculated Curie temperature. For ab initio calculations, we have extended our Locally Selfconsistent Multiple Scattering (LSMS) code to constrain the magnitude of the local moments in addition to their direction and apply the Replica Exchange Wang-Landau method to sample the larger phase space efficiently to investigate Ni where the fluctuation in the magnitude of the local magnetic moments is of importance equal to their directional fluctuations. We will present our results for Ni where we compare calculations that consider only the moment directions and those including fluctuations of the magnetic moment magnitude on the Curie temperature. This research was sponsored by the Department of Energy, Offices of Basic Energy Science and Advanced Computing. We used Oak Ridge Leadership Computing Facility resources at Oak Ridge National Laboratory, supported by US DOE under contract DE-AC05-00OR22725.

  10. SU-F-BRCD-03: Dose Calculation of Electron Therapy Using Improved Lateral Buildup Ratio Method.

    PubMed

    Gebreamlak, W; Tedeschi, D; Alkhatib, H

    2012-06-01

    To calculate the percentage depth dose of any irregular shape electron beam using modified lateral build-up-ratio method. Percentage depth dose (PDD) curves were measured using 6, 9, 12, and 15MeV electron beam energies for applicator cone sizes of 6×6, 10×10, 14×14, and 14×14cm 2 . Circular cutouts for each cone were prepared from 2.0cm diameter to the maximum possible size for each cone. In addition, three irregular cutouts were prepared. The scanning was done using a water tank and two diodes - one for the signal and the other a stationary reference outside the tank. The water surface was determined by scanning the signal diode slowly from water to air and by noting the sharp change of the percentage depth dose curve at the water/air interface. The lateral build-up-ratio (LBR) for each circular cutout was calculated from the measured PDD curve using the open field of the 14×14 cm 2 cone as the reference field. Using the LBR values and the radius of the circular cutouts, the corresponding lateral spread parameter (sigma) of the electron shower was calculated. Unlike the commonly accepted assumption that sigma is independent of cutout size, it is shown that the sigma value increases linearly with circular cutout size. Using this characteristic of sigma, the PDD curves of irregularly shaped cutouts were calculated. Finally, the calculated PDD curves were compared with measured PDD curves. In this research, it is shown that sigma increases with cutout size. For radius of circular cutout sizes up to the equilibrium range of the electron beam, the increase of sigma with the cutout size is linear. The percentage difference of the calculated PDD from the measured PDD for irregularly shaped cutouts was under 1.0%. Similar Result was obtained for four electron beam energies (6, 9, 12, and 15MeV). © 2012 American Association of Physicists in Medicine.

  11. Empirical models of the electron temperature and density in the nightside venus ionosphere.

    PubMed

    Brace, L H; Theis, R F; Niemann, H B; Mayr, H G; Hoegy, W R; Nagy, A F

    1979-07-06

    Empirical models of the electron temperature and electron density of the late afternoon and nightside Venus ionosphere have been derived from Pioneer Venus measurements acquired between 10 December 1978 and 23 March 1979. The models describe the average ionosphere conditions near 18 degrees N latitude between 150 and 700 kilometers altitude for solar zenith angles of 80 degrees to 180 degrees . The average index of solar flux was 200. A major feature of the density model is the factor of 10 decrease beyond 90 degrees followed by a very gradual decrease between 120 degrees and 180 degrees . The density at 150 degrees is about five times greater than observed by Venera 9 and 10 at solar minimum (solar flux approximately 80), a difference that is probably related to the effects of increased solar activity on the processes that maintain the nightside ionosphere. The nightside electron density profile from the model (above 150 kilometers) can be reproduced theoretically either by transport of 0(+) ions from the dayside or by precipitation of low-energy electrons. The ion transport process would require a horizontal flow velocity of about 300 meters per second, a value that is consistent with other Pioneer Venus observations. Although currently available energetic electron data do not yet permit the role of precipitation to be evaluated quantitatively, this process is clearly involved to some extent in the formation of the nightside ionosphere. Perhaps the most surprising feature of the temperature model is that the electron temperature remains high throughout the nightside ionosphere. These high nocturnal temperatures and the existence of a well-defined nightside ionopause suggest that energetic processes occur across the top of the entire nightside ionosphere, maintaining elevated temperatures. A heat flux of 2 x 10(10) electron volts per square centimeter per second, introduced at the ionopause, is consistent with the average electron temperature profile on the

  12. Anomalous electronic heat capacity of copper nanowires at sub-Kelvin temperatures

    NASA Astrophysics Data System (ADS)

    Viisanen, K. L.; Pekola, J. P.

    2018-03-01

    We have measured the electronic heat capacity of thin film nanowires of copper and silver at temperatures 0.1-0.3 K; the films were deposited by standard electron-beam evaporation. The specific heat of the Ag films of sub-100-nm thickness agrees with the bulk value and the free-electron estimate, whereas that of similar Cu films exceeds the corresponding reference values by one order of magnitude. The origin of the anomalously high heat capacity of copper films remains unknown for the moment. Based on the small heat capacity at low temperatures and the possibility to devise a tunnel probe thermometer on it, metal films form a promising absorber material, e.g., for microwave photon calorimetry.

  13. Electronic origin of high-temperature superconductivity in single-layer FeSe superconductor.

    PubMed

    Liu, Defa; Zhang, Wenhao; Mou, Daixiang; He, Junfeng; Ou, Yun-Bo; Wang, Qing-Yan; Li, Zhi; Wang, Lili; Zhao, Lin; He, Shaolong; Peng, Yingying; Liu, Xu; Chen, Chaoyu; Yu, Li; Liu, Guodong; Dong, Xiaoli; Zhang, Jun; Chen, Chuangtian; Xu, Zuyan; Hu, Jiangping; Chen, Xi; Ma, Xucun; Xue, Qikun; Zhou, X J

    2012-07-03

    The recent discovery of high-temperature superconductivity in iron-based compounds has attracted much attention. How to further increase the superconducting transition temperature (T(c)) and how to understand the superconductivity mechanism are two prominent issues facing the current study of iron-based superconductors. The latest report of high-T(c) superconductivity in a single-layer FeSe is therefore both surprising and significant. Here we present investigations of the electronic structure and superconducting gap of the single-layer FeSe superconductor. Its Fermi surface is distinct from other iron-based superconductors, consisting only of electron-like pockets near the zone corner without indication of any Fermi surface around the zone centre. Nearly isotropic superconducting gap is observed in this strictly two-dimensional system. The temperature dependence of the superconducting gap gives a transition temperature T(c)~ 55 K. These results have established a clear case that such a simple electronic structure is compatible with high-T(c) superconductivity in iron-based superconductors.

  14. Transport coefficients in nonequilibrium gas-mixture flows with electronic excitation.

    PubMed

    Kustova, E V; Puzyreva, L A

    2009-10-01

    In the present paper, a one-temperature model of transport properties in chemically nonequilibrium neutral gas-mixture flows with electronic excitation is developed. The closed set of governing equations for the macroscopic parameters taking into account electronic degrees of freedom of both molecules and atoms is derived using the generalized Chapman-Enskog method. The transport algorithms for the calculation of the thermal-conductivity, diffusion, and viscosity coefficients are proposed. The developed theoretical model is applied for the calculation of the transport coefficients in the electronically excited N/N(2) mixture. The specific heats and transport coefficients are calculated in the temperature range 50-50,000 K. Two sets of data for the collision integrals are applied for the calculations. An important contribution of the excited electronic states to the heat transfer is shown. The Prandtl number of atomic species is found to be substantially nonconstant.

  15. On the use of the double floating probe method to infer the difference between the electron and the heavy particles temperatures in an atmospheric pressure, vortex-stabilized nitrogen plasma jet

    NASA Astrophysics Data System (ADS)

    Prevosto, L.; Kelly, H.; Mancinelli, B. R.

    2014-05-01

    Sweeping double probe measurements in an atmospheric pressure direct current vortex-stabilized plasma jet are reported (plasma conditions: 100 A discharge current, N2 gas flow rate of 25 Nl/min, thoriated tungsten rod-type cathode, copper anode with 5 mm inner diameter). The interpretation of the double probe characteristic was based on a generalization of the standard double floating probe formulae for non-uniform plasmas coupled to a non-equilibrium plasma composition model. Perturbations caused by the current to the probe together with collisional and thermal processes inside the probe perturbed region were taken into account. Radial values of the average electron and heavy particle temperatures as well as the electron density were obtained. The calculation of the temperature values did not require any specific assumption about a temperature relationship between different particle species. An electron temperature of 10 900 ± 900 K, a heavy particle temperature of 9300 ± 900 K, and an electron density of about 3.5 × 1022 m-3 were found at the jet centre at 3.5 mm downstream from the torch exit. Large deviations from kinetic equilibrium were found toward the outer border of the plasma jet. These results showed good agreement with those previously reported by the authors by using a single probe technique. The calculations have shown that this method is particularly useful for studying spraying-type plasma torches operated at power levels of about 15 kW.

  16. On the use of the double floating probe method to infer the difference between the electron and the heavy particles temperatures in an atmospheric pressure, vortex-stabilized nitrogen plasma jet.

    PubMed

    Prevosto, L; Kelly, H; Mancinelli, B R

    2014-05-01

    Sweeping double probe measurements in an atmospheric pressure direct current vortex-stabilized plasma jet are reported (plasma conditions: 100 A discharge current, N2 gas flow rate of 25 Nl/min, thoriated tungsten rod-type cathode, copper anode with 5 mm inner diameter). The interpretation of the double probe characteristic was based on a generalization of the standard double floating probe formulae for non-uniform plasmas coupled to a non-equilibrium plasma composition model. Perturbations caused by the current to the probe together with collisional and thermal processes inside the probe perturbed region were taken into account. Radial values of the average electron and heavy particle temperatures as well as the electron density were obtained. The calculation of the temperature values did not require any specific assumption about a temperature relationship between different particle species. An electron temperature of 10,900 ± 900 K, a heavy particle temperature of 9300 ± 900 K, and an electron density of about 3.5 × 10(22) m(-3) were found at the jet centre at 3.5 mm downstream from the torch exit. Large deviations from kinetic equilibrium were found toward the outer border of the plasma jet. These results showed good agreement with those previously reported by the authors by using a single probe technique. The calculations have shown that this method is particularly useful for studying spraying-type plasma torches operated at power levels of about 15 kW.

  17. Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Stanke, Monika, E-mail: monika@fizyka.umk.pl; Palikot, Ewa, E-mail: epalikot@doktorant.umk.pl; Adamowicz, Ludwik, E-mail: ludwik@email.arizona.edu

    2016-05-07

    Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H{sub 2} and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.

  18. Microdosimetry calculations for monoenergetic electrons using Geant4-DNA combined with a weighted track sampling algorithm.

    PubMed

    Famulari, Gabriel; Pater, Piotr; Enger, Shirin A

    2017-07-07

    The aim of this study was to calculate microdosimetric distributions for low energy electrons simulated using the Monte Carlo track structure code Geant4-DNA. Tracks for monoenergetic electrons with kinetic energies ranging from 100 eV to 1 MeV were simulated in an infinite spherical water phantom using the Geant4-DNA extension included in Geant4 toolkit version 10.2 (patch 02). The microdosimetric distributions were obtained through random sampling of transfer points and overlaying scoring volumes within the associated volume of the tracks. Relative frequency distributions of energy deposition f(>E)/f(>0) and dose mean lineal energy ([Formula: see text]) values were calculated in nanometer-sized spherical and cylindrical targets. The effects of scoring volume and scoring techniques were examined. The results were compared with published data generated using MOCA8B and KURBUC. Geant4-DNA produces a lower frequency of higher energy deposits than MOCA8B. The [Formula: see text] values calculated with Geant4-DNA are smaller than those calculated using MOCA8B and KURBUC. The differences are mainly due to the lower ionization and excitation cross sections of Geant4-DNA for low energy electrons. To a lesser extent, discrepancies can also be attributed to the implementation in this study of a new and fast scoring technique that differs from that used in previous studies. For the same mean chord length ([Formula: see text]), the [Formula: see text] calculated in cylindrical volumes are larger than those calculated in spherical volumes. The discrepancies due to cross sections and scoring geometries increase with decreasing scoring site dimensions. A new set of [Formula: see text] values has been presented for monoenergetic electrons using a fast track sampling algorithm and the most recent physics models implemented in Geant4-DNA. This dataset can be combined with primary electron spectra to predict the radiation quality of photon and electron beams.

  19. Low-temperature binding of NO adsorbed on MIL-100(Al)-A case study for the application of high resolution pulsed EPR methods and DFT calculations.

    PubMed

    Mendt, Matthias; Barth, Benjamin; Hartmann, Martin; Pöppl, Andreas

    2017-12-14

    The low-temperature binding of nitric oxide (NO) in the metal-organic framework MIL-100(Al) has been investigated by pulsed electron nuclear double resonance and hyperfine sublevel correlation spectroscopy. Three NO adsorption species have been identified. Among them, one species has been verified experimentally to bind directly to an 27 Al atom and all its relevant 14 N and 27 Al hyperfine interaction parameters have been determined spectroscopically. Those parameters fit well to the calculated ones of a theoretical cluster model, which was derived by density functional theory (DFT) in the present work and describes the low temperature binding of NO to the regular coordinatively unsaturated Al 3+ site of the MIL-100(Al) structure. As a result, the Lewis acidity of that site has been characterized using the NO molecule as an electron paramagnetic resonance active probe. The DFT derived wave function analysis revealed a bent end-on coordination of the NO molecule adsorbed at that site which is almost purely ionic and has a weak binding energy. The calculated flat potential energy surface of this species indicates the ability of the NO molecule to freely rotate at intermediate temperatures while it is still binding to the Al 3+ site. For the other two NO adsorption species, no structural models could be derived, but one of them is indicated to be adsorbed at the organic part of the metal-organic framework. Hyperfine interactions with protons, weakly coupled to the observed NO adsorption species, have also been measured by pulsed electron paramagnetic resonance and found to be consistent with their attribution to protons of the MIL-100(Al) benzenetricarboxylate ligand molecules.

  20. Quantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide

    NASA Astrophysics Data System (ADS)

    Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

    2015-04-01

    In this work, the molecular conformation, vibrational and electronic analysis of isonicotinic acid N-oxide (iso-NANO) were presented in the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. The geometry optimization and energies associated possible two conformers (Rot-I and Rot-II) were computed. The vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The obtained structures were analyzed with the Atoms in Molecules (AIMs) methodology. The computational results diagnose the most stable conformer of iso-NANO as the Rot-I form. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (OPDOS) diagrams analysis for the most stable conformer (Rot-I) were calculated using the same method. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. As a result, the optimized geometry and calculated spectroscopic data show a good agreement with the experimental results.

  1. Preliminary Low Temperature Electron Irradiation of Triple Junction Solar Cells

    NASA Technical Reports Server (NTRS)

    Stella, Paul M.; Mueller, Robert L.; Scrivner, Roy L.; Helizon, Roger S.

    2007-01-01

    For many years extending solar power missions far from the sun has been a challenge not only due to the rapid falloff in solar intensity (intensity varies as inverse square of solar distance) but also because some of the solar cells in an array may exhibit a LILT (low intensity low temperature) degradation that reduces array performance. Recent LILT tests performed on commercial triple junction solar cells have shown that high performance can be obtained at solar distances as great as approx. 5 AU1. As a result, their use for missions going far from the sun has become very attractive. One additional question that remains is whether the radiation damage experienced by solar cells under low temperature conditions will be more severe than when measured during room temperature radiation tests where thermal annealing may take place. This is especially pertinent to missions such as the New Frontiers mission Juno, which will experience cell irradiation from the trapped electron environment at Jupiter. Recent testing2 has shown that low temperature proton irradiation (10 MeV) produces cell degradation results similar to room temperature irradiations and that thermal annealing does not play a factor. Although it is suggestive to propose the same would be observed for low temperature electron irradiations, this has not been verified. JPL has routinely performed radiation testing on commercial solar cells and has also performed LILT testing to characterize cell performance under far sun operating conditions. This research activity was intended to combine the features of both capabilities to investigate the possibility of any room temperature annealing that might influence the measured radiation damage. Although it was not possible to maintain the test cells at a constant low temperature between irradiation and electrical measurements, it was possible to obtain measurements with the cell temperature kept well below room temperature. A fluence of 1E15 1MeV electrons was

  2. Calculation of the solvus temperature of metastable phases in the Al-Mg-Si alloys

    NASA Astrophysics Data System (ADS)

    Vasilyev, A. A.; Gruzdev, A. S.; Kuz'min, N. L.

    2011-09-01

    A procedure has been proposed for the self-consistent calculation of the solvus temperatures of metastable phase precipitates in Al-Mg-Si alloys and the specific energy of their interface with the aluminum matrix. The procedure is based on the results of experimental studies on the kinetics of formation of these precipitates during decomposition of supersaturated solid solutions of quenched Al-Mg-Si alloys, which were carried out by measuring the Young's modulus and electrical resistivity. On the basis of the obtained set of solvus temperatures of the β″-phase, an empirical formula has been proposed for calculating this temperature as a function of the chemical composition of the initial solid solution.

  3. Mixing the Solar Wind Proton and Electron Scales: Effects of Electron Temperature Anisotropy on the Oblique Proton Firehose Instability

    NASA Technical Reports Server (NTRS)

    Maneva, Y.; Lazar, M.; Vinas, A.; Poedts, S.

    2016-01-01

    The double adiabatic expansion of the nearly collisionless solar wind plasma creates conditions for the firehose instability to develop and efficiently prevent the further increase of the plasma temperature in the direction parallel to the interplanetary magnetic field. The conditions imposed by the firehose instability have been extensively studied using idealized approaches that ignore the mutual effects of electrons and protons. Recently, more realistic approaches have been proposed that take into account the interplay between electrons and protons,? unveiling new regimes of the parallel oscillatory modes. However, for oblique wave propagation the instability develops distinct branches that grow much faster and may therefore be more efficient than the parallel firehose instability in constraining the temperature anisotropy of the plasma particles. This paper reports for the first time on the effects of electron plasma properties on the oblique proton firehose (PFH) instability and provides a comprehensive vision of the entire unstable wave-vector spectrum, unifying the proton and the smaller electron scales. The plasma ß and temperature anisotropy regimes considered here are specific for the solar wind and magnetospheric conditions, and enable the electrons and protons to interact via the excited electromagnetic fluctuations. For the selected parameters, simultaneous electron and PFH instabilities can be observed with a dispersion spectrum of the electron firehose (EFH) extending toward the proton scales. Growth rates of the PFH instability are markedly boosted by the anisotropic electrons, especially in the oblique direction where the EFH growth rates are orders of magnitude higher.

  4. Calculation of Thermal Conductivity Coefficients of Electrons in Magnetized Dense Matter

    NASA Astrophysics Data System (ADS)

    Bisnovatyi-Kogan, G. S.; Glushikhina, M. V.

    2018-04-01

    The solution of Boltzmann equation for plasma in magnetic field with arbitrarily degenerate electrons and nondegenerate nuclei is obtained by Chapman-Enskog method. Functions generalizing Sonine polynomials are used for obtaining an approximate solution. Fully ionized plasma is considered. The tensor of the heat conductivity coefficients in nonquantized magnetic field is calculated. For nondegenerate and strongly degenerate plasma the asymptotic analytic formulas are obtained and compared with results of previous authors. The Lorentz approximation with neglecting of electron-electron encounters is asymptotically exact for strongly degenerate plasma. For the first time, analytical expressions for the heat conductivity tensor for nondegenerate electrons in the presence of a magnetic field are obtained in the three-polynomial approximation with account of electron-electron collisions. Account of the third polynomial improved substantially the precision of results. In the two-polynomial approximation, the obtained solution coincides with the published results. For strongly degenerate electrons, an asymptotically exact analytical solution for the heat conductivity tensor in the presence of a magnetic field is obtained for the first time. This solution has a considerably more complicated dependence on the magnetic field than those in previous publications and gives a several times smaller relative value of the thermal conductivity across the magnetic field at ωτ * 0.8.

  5. Comparison of measured and calculated temperatures for a Mach 8 hypersonic wing test structure

    NASA Technical Reports Server (NTRS)

    Quinn, R. D.; Fields, R. A.

    1986-01-01

    Structural temperatures were measured on a hypersonic wing test structure during a heating test that simulated a Mach 8 thermal environment. Measured data are compared to design calculations and temperature predictions obtained from a finite-difference thermal analysis.

  6. Thermally Driven Electronic Topological Transition in FeTi

    NASA Astrophysics Data System (ADS)

    Yang, F. C.; Muñoz, J. A.; Hellman, O.; Mauger, L.; Lucas, M. S.; Tracy, S. J.; Stone, M. B.; Abernathy, D. L.; Xiao, Yuming; Fultz, B.

    2016-08-01

    Ab initio molecular dynamics, supported by inelastic neutron scattering and nuclear resonant inelastic x-ray scattering, showed an anomalous thermal softening of the M5- phonon mode in B 2 -ordered FeTi that could not be explained by phonon-phonon interactions or electron-phonon interactions calculated at low temperatures. A computational investigation showed that the Fermi surface undergoes a novel thermally driven electronic topological transition, in which new features of the Fermi surface arise at elevated temperatures. The thermally induced electronic topological transition causes an increased electronic screening for the atom displacements in the M5- phonon mode and an adiabatic electron-phonon interaction with an unusual temperature dependence.

  7. A Harsh Environment Wireless Pressure Sensing Solution Utilizing High Temperature Electronics

    PubMed Central

    Yang, Jie

    2013-01-01

    Pressure measurement under harsh environments, especially at high temperatures, is of great interest to many industries. The applicability of current pressure sensing technologies in extreme environments is limited by the embedded electronics which cannot survive beyond 300 °C ambient temperature as of today. In this paper, a pressure signal processing and wireless transmission module based on the cutting-edge Silicon Carbide (SiC) devices is designed and developed, for a commercial piezoresistive MEMS pressure sensor from Kulite Semiconductor Products, Inc. Equipped with this advanced high-temperature SiC electronics, not only the sensor head, but the entire pressure sensor suite is capable of operating at 450 °C. The addition of wireless functionality also makes the pressure sensor more flexible in harsh environments by eliminating the costly and fragile cable connections. The proposed approach was verified through prototype fabrication and high temperature bench testing from room temperature up to 450 °C. This novel high-temperature pressure sensing technology can be applied in real-time health monitoring of many systems involving harsh environments, such as military and commercial turbine engines. PMID:23447006

  8. A harsh environment wireless pressure sensing solution utilizing high temperature electronics.

    PubMed

    Yang, Jie

    2013-02-27

    Pressure measurement under harsh environments, especially at high temperatures, is of great interest to many industries. The applicability of current pressure sensing technologies in extreme environments is limited by the embedded electronics which cannot survive beyond 300 °C ambient temperature as of today. In this paper, a pressure signal processing and wireless transmission module based on the cutting-edge Silicon Carbide (SiC) devices is designed and developed, for a commercial piezoresistive MEMS pressure sensor from Kulite Semiconductor Products, Inc. Equipped with this advanced high-temperature SiC electronics, not only the sensor head, but the entire pressure sensor suite is capable of operating at 450 °C. The addition of wireless functionality also makes the pressure sensor more flexible in harsh environments by eliminating the costly and fragile cable connections. The proposed approach was verified through prototype fabrication and high temperature bench testing from room temperature up to 450 °C. This novel high-temperature pressure sensing technology can be applied in real-time health monitoring of many systems involving harsh environments, such as military and commercial turbine engines.

  9. Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations.

    PubMed

    Banerjee, Amartya S; Lin, Lin; Suryanarayana, Phanish; Yang, Chao; Pask, John E

    2018-06-12

    We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (>1,000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham Hamiltonian on every self-consistent field (SCF) iteration, we employ a two-level Chebyshev polynomial filter based complementary subspace strategy to (1) compute a set of vectors that span the occupied subspace of the Hamiltonian; (2) reduce subspace diagonalization to just partially occupied states; and (3) obtain those states in an efficient, scalable manner via an inner Chebyshev filter iteration. By reducing the necessary computation to just partially occupied states and obtaining these through an inner Chebyshev iteration, our approach reduces the cost of large metallic calculations significantly, while eliminating subspace diagonalization for insulating systems altogether. We describe the implementation of the method within the framework of the discontinuous Galerkin (DG) electronic structure method and show that this results in a computational scheme that can effectively tackle bulk and nano systems containing tens of thousands of electrons, with chemical accuracy, within a few minutes or less of wall clock time per SCF iteration on large-scale computing platforms. We anticipate that our method will be instrumental in pushing the envelope of large-scale ab initio molecular dynamics. As a demonstration of this, we simulate a bulk silicon system containing 8,000 atoms at finite temperature, and obtain an average SCF step wall time of 51 s on 34,560 processors; thus allowing us to carry out 1.0 ps of ab initio molecular dynamics in approximately 28 h (of wall time).

  10. Densification of a-IGZO with low-temperature annealing for flexible electronics applications

    NASA Astrophysics Data System (ADS)

    Troughton, J. G.; Downs, P.; Price, R.; Atkinson, D.

    2017-01-01

    Amorphous InGaZnO (a-IGZO) thin-film transistors are a leading contender for active channel materials in next generation flat panel displays and flexible electronics. Improved electronic functionality has been linked to the increased density of a-IGZO, and while much work has looked at high-temperature processes, studies at temperatures compatible with flexible substrates are needed. Here, compositional and structural analyses show that short term, low-temperature annealing (<6 h) can increase the density of sputtered a-IGZO by up to 5.6% for temperatures below 300 °C, which is expected to improve the transistor performance, while annealing for longer times leads to a subsequent decrease in density due to oxygen absorption.

  11. Magnetized liquid 3He at finite temperature: A variational calculation approach

    NASA Astrophysics Data System (ADS)

    Bordbar, Gholam Hossein; Mohammadi Sabet, Mohammad Taghi

    2016-08-01

    Using the spin-dependent (SD) and spin-independent (SI) correlation functions, we have investigated the properties of liquid 3He in the presence of magnetic field at finite temperature. Our calculations have been done using the variational method based on cluster expansion of the energy functional. Our results show that the low field magnetic susceptibility obeys Curie law at high temperatures. This behavior is in a good agreement with the experimental data as well as the molecular field theory results in which the spin dependency has been introduced in correlation function. Reduced susceptibility as a function of temperature as well as reduced temperature has been also investigated, and again we have seen that the spin-dependent correlation function leads to a good agreement with the experimental data. The Landau parameter, F0a, has been calculated, and for this parameter, a value about - 0.75 has been found in the case of spin-spin correlation. In the case of spin-independent correlation function, this value is about - 0.7. Therefore, inclusion of spin dependency in the correlation function leads to a more compatible value of F0a with experimental data. The magnetization and susceptibility of liquid 3He have also been investigated as a function of magnetic field. Our results show a downward curvature in magnetization of system with spin-dependent correlation for all densities and relevant temperatures. A metamagnetic behavior has been observed as a maximum in susceptibility versus magnetic field, when the spin-spin correlation has been considered. This maximum occurs at 45T ≤ B ≤ 100T for all densities and temperatures. This behavior has not been observed in the case of spin-independent correlation function.

  12. Temperature Histories of Ti-6Al-4V Pulsed-Mode Laser Welds Calculated Using Multiple Constraints

    DTIC Science & Technology

    2015-08-12

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--15-9621 Temperature Histories of Ti-6Al-4V Pulsed-Mode Laser Welds Calculated Using...b. ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Temperature Histories of Ti-6Al-4V Pulsed-Mode Laser Welds Calculated Using...plate structures. The results of the case studies provide parametric representations of weld temperature histories that can be adopted as input data to

  13. Proton cooling in ultracold low-density electron gas

    NASA Astrophysics Data System (ADS)

    Bobrov, A. A.; Bronin, S. Y.; Manykin, E. A.; Zelener, B. B.; Zelener, B. V.; Khikhlukha, D. R.

    2015-11-01

    A sole proton energy loss processes in an electron gas and the dependence of these processes on temperature and magnetic field are studied using molecular dynamics techniques in present work. It appears that for electron temperatures less than 100 K many body collisions affect the proton energy loss and these collisions must be taken into account. The influence of a strong magnetic field on the relaxation processes is also considered in this work. Calculations were performed for electron densities 10 cm-3, magnetic field 1-3 Tesla, electron temperatures 10-50 K, initial proton energies 100-10000 K.

  14. Theoretical calculation of electron-positron momentum density in YBa 2Cu 3O 7-δ

    NASA Astrophysics Data System (ADS)

    Massidda, S.

    1990-07-01

    We present calculations of the electron-positron momentum density for the high- Tc superconductor YBa 2Cu 3O 7-δ for δ=0 and for the insulating parent compound YBa 2Cu 3O 6, based on first-principle electronic structure calculations performed within the local density approximation (LDA) using the full potential linearized augmented plane wave (FLAPW) method. Our results indicate a small overlap of the positron wave function with the CuO 2 plane electrons and, as a consequence, relatively small signals due to the related Fermi surfaces. By contrast, the present calculations show, after the folding of Umklapp terms according to Lock, Crisp and West, clear Fermi surface breaks arising from the Cu-O chain bands. No general agreement with existing experiments allows a clear definition of Fermi surface structures in the latter. A comparison of the calculated momentum with the experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) recently measured in Geneva shows an overall agreement for the insulating compound, despite the spurious LDA metallic state, and possibly suggests the importance of O vacancies in experiments performed on non-stoichiometric YBa 2Cu 3O 7-δ samples.

  15. Electronic structure of the BaO molecule with dipole moments and ro-vibrational calculations

    NASA Astrophysics Data System (ADS)

    Khatib, Mohamed; Korek, Mahmoud

    2018-03-01

    The twenty-three low-lying electronic states (singlet and triplet) of the BaO molecule have been studied by using an ab initio method. These electronic states have been investigated by using the Complete Active Apace Self-Consistent Field (CASSCF) followed by multi-reference configuration interaction (MRCI + Q) with Davidson correction. The potential energy curves, the internuclear distance Re, the harmonic frequency ωe, the rotational constant Be, the electronic energy with respect to the ground state Te and the static and transition dipole moment have been investigated. The Einstein spontaneous and induced emission coefficients A21 and B21ω as well as the spontaneous radiative lifetime τspon, emission wavelength λ21 and oscillator strength f21 have been calculated by using the transition dipole moment between some doublet electronic states. The calculation of the eigenvalues Ev, the rotational constant Bv, the centrifugal distortion constant Dv, and the abscissas of the turning points Rmin and Rmax have been done by using the canonical functions approach. A very good agreement is shown by comparing the values of our work to those found in the literature for many electronic states. Eighteen new electronic states have been studied here for the first time.

  16. Status in calculating electronic excited states in transition metal oxides from first principles.

    PubMed

    Bendavid, Leah Isseroff; Carter, Emily Ann

    2014-01-01

    Characterization of excitations in transition metal oxides is a crucial step in the development of these materials for photonic and optoelectronic applications. However, many transition metal oxides are considered to be strongly correlated materials, and their complex electronic structure is challenging to model with many established quantum mechanical techniques. We review state-of-the-art first-principles methods to calculate charged and neutral excited states in extended materials, and discuss their application to transition metal oxides. We briefly discuss developments in density functional theory (DFT) to calculate fundamental band gaps, and introduce time-dependent DFT, which can model neutral excitations. Charged excitations can be described within the framework of many-body perturbation theory based on Green's functions techniques, which predominantly employs the GW approximation to the self-energy to facilitate a feasible solution to the quasiparticle equations. We review the various implementations of the GW approximation and evaluate each approach in its calculation of fundamental band gaps of many transition metal oxides. We also briefly review the related Bethe-Salpeter equation (BSE), which introduces an electron-hole interaction between GW-derived quasiparticles to describe accurately neutral excitations. Embedded correlated wavefunction theory is another framework used to model localized neutral or charged excitations in extended materials. Here, the electronic structure of a small cluster is modeled within correlated wavefunction theory, while its coupling to its environment is represented by an embedding potential. We review a number of techniques to represent this background potential, including electrostatic representations and electron density-based methods, and evaluate their application to transition metal oxides.

  17. Verification of EPA's " Preliminary remediation goals for radionuclides" (PRG) electronic calculator

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Stagich, B. H.

    The U.S. Environmental Protection Agency (EPA) requested an external, independent verification study of their “Preliminary Remediation Goals for Radionuclides” (PRG) electronic calculator. The calculator provides information on establishing PRGs for radionuclides at Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) sites with radioactive contamination (Verification Study Charge, Background). These risk-based PRGs set concentration limits using carcinogenic toxicity values under specific exposure conditions (PRG User’s Guide, Section 1). The purpose of this verification study is to ascertain that the computer codes has no inherit numerical problems with obtaining solutions as well as to ensure that the equations are programmed correctly.

  18. Promoting Graphical Thinking: Using Temperature and a Graphing Calculator to Teach Kinetics Concepts

    ERIC Educational Resources Information Center

    Cortes-Figueroa, Jose E.; Moore-Russo, Deborah A.

    2004-01-01

    A combination of graphical thinking with chemical and physical theories in the classroom is encouraged by using the Calculator-Based Laboratory System (CBL) with a temperature sensor and graphing calculator. The theory of first-order kinetics is logically explained with the aid of the cooling or heating of the metal bead of the CBL's temperature…

  19. Calculation of the transverse kicks generated by the bends of a hollow electron lens

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Stancari, Giulio

    2014-03-25

    Electron lenses are pulsed, magnetically confined electron beams whose current-density profile is shaped to obtain the desired effect on the circulating beam in high-energy accelerators. They were used in the Fermilab Tevatron collider for abort-gap clearing, beam-beam compensation, and halo scraping. A beam-beam compensation scheme based upon electron lenses is currently being implemented in the Relativistic Heavy Ion Collider at Brookhaven National Laboratory. This work is in support of a conceptual design of hollow electron beam scraper for the Large Hadron Collider. It also applies to the implementation of nonlinear integrable optics with electron lenses in the Integrable Optics Testmore » Accelerator at Fermilab. We consider the axial asymmetries of the electron beam caused by the bends that are used to inject electrons into the interaction region and to extract them. A distribution of electron macroparticles is deposited on a discrete grid enclosed in a conducting pipe. The electrostatic potential and electric fields are calculated using numerical Poisson solvers. The kicks experienced by the circulating beam are estimated by integrating the electric fields over straight trajectories. These kicks are also provided in the form of interpolated analytical symplectic maps for numerical tracking simulations, which are needed to estimate the effects of the electron lens imperfections on proton lifetimes, emittance growth, and dynamic aperture. We outline a general procedure to calculate the magnitude of the transverse proton kicks, which can then be generalized, if needed, to include further refinements such as the space-charge evolution of the electron beam, magnetic fields generated by the electron current, and longitudinal proton dynamics.« less

  20. Electronic and mechanic properties of trigonal boron nitride by first-principles calculations

    NASA Astrophysics Data System (ADS)

    Mei, Hua Yue; Pang, Yong; Liu, Ding Yu; Cheng, Nanpu; Zheng, Shaohui; Song, Qunliang; Wang, Min

    2018-07-01

    A new boron nitride allotrope with 6 atoms in a unit cell termed as trigonal BN (TBN), which belongs to P3121 space group, is theoretically investigated. Electronic structures, mechanic properties, phonon spectra and other properties were calculated by using first-principles based on density functional theory (DFT). The elastic constants reveal that TBN is mechanically stable. Furthermore, phonon dispersion indicates that TBN is dynamically stable. The calculated bulk modulus and shear modulus of TBN are 323 and 342 GPa, respectively. The calculated Young's modulus are Ex = Ey = 760 GPa, Ez = 959 GPa, indicating that TBN is a super-hard and brittle material. The universal anisotropy index, which is only 0.296, shows its weak anisotropy. Band structure states clearly that TBN is an indirect semiconductor with a band gap of 3.87 eV. The valence bands are mainly composed of N 2p states, and the conduction bands are mainly contributed by B 2p states. Simulated X-ray diffraction patterns (XRD) and Raman spectra were also provided for future experimental characterizations. Due to its band gap and super-hard properties, TBN may possess potential in super-hard, optical and electronic applications.

  1. Room-temperature semiconductor heterostructure refrigeration

    NASA Astrophysics Data System (ADS)

    Chao, K. A.; Larsson, Magnus; Mal'shukov, A. G.

    2005-07-01

    With the proper design of semiconductor tunneling barrier structures, we can inject low-energy electrons via resonant tunneling, and take out high-energy electrons via a thermionic process. This is the operation principle of our semiconductor heterostructure refrigerator (SHR) without the need of applying a temperature gradient across the device. Even for the bad thermoelectric material AlGaAs, our calculation shows that at room temperature, the SHR can easily lower the temperature by 5-7K. Such devices can be fabricated with the present semiconductor technology. Besides its use as a kitchen refrigerator, the SHR can efficiently cool microelectronic devices.

  2. First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X=Si, Ge) compounds

    NASA Astrophysics Data System (ADS)

    Cheddadi, S.; Boubendira, K.; Meradji, H.; Ghemid, S.; Hassan, F. El Haj; Lakel, S.; Khenata, R.

    2017-12-01

    First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X=Si, Ge) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke-Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, C_{11}, C_{12}, C_{13}, C_{33}, C_{44} and C_{66 } are evaluated. The effects of temperature and pressure on some macroscopic properties of MgSiAs2 and MgGeAs2 are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.

  3. Directly calculated electrical conductivity of hot dense hydrogen from molecular dynamics simulation beyond Kubo-Greenwood formula

    NASA Astrophysics Data System (ADS)

    Ma, Qian; Kang, Dongdong; Zhao, Zengxiu; Dai, Jiayu

    2018-01-01

    Electrical conductivity of hot dense hydrogen is directly calculated by molecular dynamics simulation with a reduced electron force field method, in which the electrons are represented as Gaussian wave packets with fixed sizes. Here, the temperature is higher than electron Fermi temperature ( T > 300 eV , ρ = 40 g / cc ). The present method can avoid the Coulomb catastrophe and give the limit of electrical conductivity based on the Coulomb interaction. We investigate the effect of ion-electron coupled movements, which is lost in the static method such as density functional theory based Kubo-Greenwood framework. It is found that the ionic dynamics, which contributes to the dynamical electrical microfield and electron-ion collisions, will reduce the conductivity significantly compared with the fixed ion configuration calculations.

  4. Proceedings of the Conference on High-temperature Electronics

    NASA Technical Reports Server (NTRS)

    1981-01-01

    The development of electronic devices for use in high temperature environments is addressed. The instrumentational needs of planetary exploration, fossil and nuclear power reactors, turbine engine monitoring, and well logging are defined. Emphasis is place on the fabrication and performance of materials and semiconductor devices, circuits and systems and packaging.

  5. Theoretical Calculation of Electronic Circular Dichroism of a Hexahydroxydiphenoyl-Containing Flavanone Glycoside

    USDA-ARS?s Scientific Manuscript database

    Time-dependent density functional theory (TDDFT) was employed for theoretical calculation of electronic circular dichroism (ECD) of a hexahydroxydiphenoyl (HHDP)-containing flavanone glycoside, mattucinol-7-O-[4'',6''-O-(aS)-hexahydroxydiphenoyl]-ß-d-glucopyranoside (2). It identified the roles of t...

  6. Ab-initio calculations on melting of thorium

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mukherjee, D., E-mail: debojyoti@barc.gov.in; Sahoo, B. D.; Joshi, K. D.

    2016-05-23

    Ab-initio molecular dynamics study has been performed on face centered cubic structured thorium to determine its melting temperature at room pressure. The ion-electron interaction potential energy calculated as a function of temperature for three volumes (a{sub 0}){sup 3} and (1.02a{sub 0}){sup 3} and (1.04a{sub 0}){sup 3} increases gradually with temperature and undergoes a sharp jump at ~2200 K, ~2100 K and ~1800 K, respectively. Here, a{sub 0} = 5.043 Å is the equilibrium lattice parameter at 0 K obtained from ab-initio calculations. These jumps in interaction energy are treated as due to the onset of melting and corresponding temperatures asmore » melting point. The melting point of 2100 K is close to the experimental value of 2023 K. Further, the same has been verified by plotting the atomic arrangement evolved at various temperatures and corresponding pair correlation functions.« less

  7. Characterizing the temperature dependence of electronic packaging-material properties

    NASA Astrophysics Data System (ADS)

    Fu, Chia-Yu; Ume, Charles

    1995-06-01

    A computer-controlled, temperature-dependent material characterization system has been developed for thermal deformation analysis in electronic packaging applications, especially for printed wiring assembly warpage study. For fiberglass-reinforced epoxy (FR-4 type) material, the Young's moduli decrease to as low as 20-30% of the room-temperature values, while the shear moduli decrease to as low as 60-70% of the room-temperature values. The electrical resistance strain gage technique was used in this research. The test results produced overestimated values in property measurements, and this was shown in a case study. A noncontact strau]n measurement technique (laser extensometer) is now being used to measure these properties. Discrepancies of finite-element warpage predictions using different property values increase as the temperature increases from the stress-free temperature.

  8. Diverse Electron-Induced Optical Emissions from Space Observatory Materials at Low Temperatures

    NASA Technical Reports Server (NTRS)

    Dennison, J.R.; Jensen, Amberly Evans; Wilson, Gregory; Dekany, Justin; Bowers, Charles W.; Meloy, Robert

    2013-01-01

    Electron irradiation experiments have investigated the diverse electron-induced optical and electrical signatures observed in ground-based tests of various space observatory materials at low temperature. Three types of light emission were observed: (i); long-duration cathodoluminescence which persisted as long as the electron beam was on (ii) short-duration (<1 s) arcing, resulting from electrostatic discharge; and (iii) intermediate-duration (100 s) glow-termed "flares". We discuss how the electron currents and arcing-as well as light emission absolute intensity and frequency-depend on electron beam energy, power, and flux and the temperature and thickness of different bulk (polyimides, epoxy resins, and silica glasses) and composite dielectric materials (disordered SiO2 thin films, carbon- and fiberglass-epoxy composites, and macroscopically-conductive carbon-loaded polyimides). We conclude that electron-induced optical emissions resulting from interactions between observatory materials and the space environment electron flux can, in specific circumstances, make significant contributions to the stray light background that could possibly adversely affect the performance of space-based observatories.

  9. Multiple scattering calculations of relativistic electron energy loss spectra

    NASA Astrophysics Data System (ADS)

    Jorissen, K.; Rehr, J. J.; Verbeeck, J.

    2010-04-01

    A generalization of the real-space Green’s-function approach is presented for ab initio calculations of relativistic electron energy loss spectra (EELS) which are particularly important in anisotropic materials. The approach incorporates relativistic effects in terms of the transition tensor within the dipole-selection rule. In particular, the method accounts for relativistic corrections to the magic angle in orientation resolved EELS experiments. The approach is validated by a study of the graphite CK edge, for which we present an accurate magic angle measurement consistent with the predicted value.

  10. Electron ionization cross-section calculations for liquid water at high impact energies

    NASA Astrophysics Data System (ADS)

    Bousis, C.; Emfietzoglou, D.; Hadjidoukas, P.; Nikjoo, H.; Pathak, A.

    2008-04-01

    Cross-sections for the ionization of liquid water is perhaps the most essential set of data needed for modeling electron transport in biological matter. The complexity of ab initio calculations for any multi-electron target has led to largely heuristic semi-empirical models which take advantage elements of the Bethe, dielectric and binary collision theories. In this work we present various theoretical models for calculating total ionization cross-sections (TICSs) for liquid water over the 10 keV-1 MeV electron energy range. In particular, we extend our recent dielectric model calculations for liquid water to relativistic energies using both the appropriate kinematic corrections and the transverse part. Comparisons are made with widely used atomic and molecular TICS models such as those of Khare and co-workers, Kim-Rudd, Deutsch-Märk, Vriens and Gryzinski. The required dipole oscillator strength was provided by our recent optical-data model which is based on the latest experimental data for liquid water. The TICSs computed by the above models differ by up to 40% from the dielectric results. The best agreement (to within ∼10%) was obtained by Khare's original model and an approximate form of Gryzinski's model. In contrast, the binary-encounter-dipole (BED) models of both Kim-Rudd and Khare and co-workers resulted in ∼10-20% higher TICS values, while discrepancies increased to ∼30-40% when their simpler binary-encounter-Bethe (BEB) versions were used. Finally, we discuss to what extent the accuracy of the TICS is indicative of the reliability of the underlying differential cross-sections.

  11. Density functional and theoretical study of the temperature and pressure dependency of the plasmon energy of solids

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Attarian Shandiz, M., E-mail: mohammad.attarianshandiz@mail.mcgill.ca; Gauvin, R.

    The temperature and pressure dependency of the volume plasmon energy of solids was investigated by density functional theory calculations. The volume change of crystal is the major factor responsible for the variation of valence electron density and plasmon energy in the free electron model. Hence, to introduce the effect of temperature and pressure for the density functional theory calculations of plasmon energy, the temperature and pressure dependency of lattice parameter was used. Also, by combination of the free electron model and the equation of state based on the pseudo-spinodal approach, the temperature and pressure dependency of the plasmon energy wasmore » modeled. The suggested model is in good agreement with the results of density functional theory calculations and available experimental data for elements with the free electron behavior.« less

  12. MIXING THE SOLAR WIND PROTON AND ELECTRON SCALES: EFFECTS OF ELECTRON TEMPERATURE ANISOTROPY ON THE OBLIQUE PROTON FIREHOSE INSTABILITY

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Maneva, Y.; Lazar, M.; Poedts, S.

    2016-11-20

    The double adiabatic expansion of the nearly collisionless solar wind plasma creates conditions for the firehose instability to develop and efficiently prevent the further increase of the plasma temperature in the direction parallel to the interplanetary magnetic field. The conditions imposed by the firehose instability have been extensively studied using idealized approaches that ignore the mutual effects of electrons and protons. Recently, more realistic approaches have been proposed that take into account the interplay between electrons and protons, unveiling new regimes of the parallel oscillatory modes. However, for oblique wave propagation the instability develops distinct branches that grow much fastermore » and may therefore be more efficient than the parallel firehose instability in constraining the temperature anisotropy of the plasma particles. This paper reports for the first time on the effects of electron plasma properties on the oblique proton firehose (PFH) instability and provides a comprehensive vision of the entire unstable wave-vector spectrum, unifying the proton and the smaller electron scales. The plasma β and temperature anisotropy regimes considered here are specific for the solar wind and magnetospheric conditions, and enable the electrons and protons to interact via the excited electromagnetic fluctuations. For the selected parameters, simultaneous electron and PFH instabilities can be observed with a dispersion spectrum of the electron firehose (EFH) extending toward the proton scales. Growth rates of the PFH instability are markedly boosted by the anisotropic electrons, especially in the oblique direction where the EFH growth rates are orders of magnitude higher.« less

  13. Electron Energetics in the Martian Dayside Ionosphere: Model Comparisons with MAVEN Data

    NASA Technical Reports Server (NTRS)

    Sakai, Shotaro; Andersson, Laila; Cravens, Thomas E.; Mitchell, David L.; Mazelle, Christian; Rahmati, Ali; Fowler, Christopher M.; Bougher, Stephen W.; Thiemann, Edward M. B.; Epavier, Francis G.; hide

    2016-01-01

    This paper presents a study of the energetics of the dayside ionosphere of Mars using models and data from several instruments on board the Mars Atmosphere and Volatile EvolutioN spacecraft. In particular, calculated photoelectron fluxes are compared with suprathermal electron fluxes measured by the Solar Wind Electron Analyzer, and calculated electron temperatures are compared with temperatures measured by the Langmuir Probe and Waves experiment. The major heat source for the thermal electrons is Coulomb heating from the suprathermal electron population, and cooling due to collisional rotational and vibrational CO2 dominates the energy loss. The models used in this study were largely able to reproduce the observed high topside ionosphere electron temperatures (e.g., 3000 K at 300 km altitude) without using a topside heat flux when magnetic field topologies consistent with the measured magnetic field were adopted. Magnetic topology affects both suprathermal electron transport and thermal electron heat conduction. The effects of using two different solar irradiance models were also investigated. In particular, photoelectron fluxes and electron temperatures found using the Heliospheric Environment Solar Spectrum Radiation irradiance were higher than those with the Flare Irradiance Spectrum Model-Mars. The electron temperature is shown to affect the O2(+) dissociative recombination rate coefficient, which in turn affects photochemical escape of oxygen from Mars.

  14. Evaluation of high temperature dielectric films for high voltage power electronic applications

    NASA Technical Reports Server (NTRS)

    Suthar, J. L.; Laghari, J. R.

    1992-01-01

    Three high temperature films, polyimide, Teflon perfluoroalkoxy and poly-P-xylene, were evaluated for possible use in high voltage power electronic applications, such as in high energy density capacitors, cables and microelectronic circuits. The dielectric properties, including permittivity and dielectric loss, were obtained in the frequency range of 50 Hz to 100 kHz at temperatures up to 200 C. The dielectric strengths at 60 Hz were determined as a function of temperature to 250 C. Confocal laser microscopy was performed to diagnose for voids and microimperfections within the film structure. The results obtained indicate that all films evaluated are capable of maintaining their high voltage properties, with minimal degradation, at temperatures up to 200 C. However, above 200 C, they lose some of their electrical properties. These films may therefore become viable candidates for high voltage power electronic applications at high temperatures.

  15. Electronic properties of GeTe and Ag- or Sb-substituted GeTe studied by low-temperature Te 125 NMR

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cui, J.; Levin, E. M.; Lee, Y.

    We have carried out 125Te nuclear magnetic resonance (NMR) in a wide temperature range of 1.5–300 K to investigate the electronic properties of Ge 50 Te 50, Ag 2 Ge 48Te 50 , and Sb 2 Ge 48 Te 50 from a microscopic point of view. From the temperature dependence of the NMR shift (K) and nuclear spin lattice relaxation rate (1/T 1), we found that two bands contribute to the physical properties of the materials. One band overlaps the Fermi level providing the metallic state where no strong electron correlations are revealed by Korringa analysis. The other band ismore » separated from the Fermi level by an energy gap of E g/k B ~67 K, which gives rise to semiconductorlike properties. First-principles calculation reveals that the metallic band originates from the Ge vacancy while the semiconductorlike band is related to the fine structure of the density of states near the Fermi level. We find low-temperature Te125 NMR data for the materials studied here clearly show that Ag substitution increases hole concentration while Sb substitution decreases it.« less

  16. Electronic properties of GeTe and Ag- or Sb-substituted GeTe studied by low-temperature Te 125 NMR

    DOE PAGES

    Cui, J.; Levin, E. M.; Lee, Y.; ...

    2016-08-18

    We have carried out 125Te nuclear magnetic resonance (NMR) in a wide temperature range of 1.5–300 K to investigate the electronic properties of Ge 50 Te 50, Ag 2 Ge 48Te 50 , and Sb 2 Ge 48 Te 50 from a microscopic point of view. From the temperature dependence of the NMR shift (K) and nuclear spin lattice relaxation rate (1/T 1), we found that two bands contribute to the physical properties of the materials. One band overlaps the Fermi level providing the metallic state where no strong electron correlations are revealed by Korringa analysis. The other band ismore » separated from the Fermi level by an energy gap of E g/k B ~67 K, which gives rise to semiconductorlike properties. First-principles calculation reveals that the metallic band originates from the Ge vacancy while the semiconductorlike band is related to the fine structure of the density of states near the Fermi level. We find low-temperature Te125 NMR data for the materials studied here clearly show that Ag substitution increases hole concentration while Sb substitution decreases it.« less

  17. Improved Estimation of Electron Temperature from Rocket-borne Impedance Probes

    NASA Astrophysics Data System (ADS)

    Rowland, D. E.; Wolfinger, K.; Stamm, J. D.

    2017-12-01

    The impedance probe technique is a well known method for determining high accuracy measurements of electron number density in the Earth's ionosphere. We present analysis of impedance probe data from several sounding rockets at low, mid-, and auroral latitudes, including high cadence estimates of the electron temperature, derived from analytical fits to the antenna impedance curves. These estimates compare favorably with independent estimates from Langmuir Probes, but at much higher temporal and spatial resolution, providing a capability to resolve small-scale temperature fluctuations. We also present some considerations for the design of impedance probes, including assessment of the effects of resonance damping due to rocket motion, effects of wake and spin modulation, and aspect angle to the magnetic field.

  18. PhybalSIT — Fatigue Assessment and Life Time Calculation of the Ductile Cast Iron EN-GJS-600 at Ambient and Elevated Temperatures

    NASA Astrophysics Data System (ADS)

    Jost, Benjamin; Klein, Marcus; Eifler, Dietmar

    This paper focuses on the ductile cast iron EN-GJS-600 which is often used for components of combustion engines. Under service conditions, those components are mechanically loaded at different temperatures. Therefore, this investigation targets at the fatigue behavior of EN-GJS-600 at ambient and elevated temperatures. Light and scanning electron microscopic investigations were done to characterize the sphericity of the graphite as well as the ferrite, pearlite and graphite fraction. At elevated temperatures, the consideration of dynamic strain ageing effects is of major importance. In total strain increase, temperature increase and constant total strain amplitude tests, the plastic strain amplitude, the stress amplitude, the change in temperature and the change in electrical resistance were measured. The measured values depend on plastic deformation processes in the bulk of the specimens and at the interfaces between matrix and graphite. The fatigue behavior of EN-GJS-600 is dominated by cyclic hardening processes. The physically based fatigue life calculation "PHYBALSIT" (SIT = strain increase test) was developed for total strain controlled fatigue tests. Only one temperature increase test is necessary to determine the temperature interval of pronounced dynamic strain ageing effects.

  19. Regulation of electron temperature gradient turbulence by zonal flows driven by trapped electron modes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Asahi, Y., E-mail: y.asahi@nr.titech.ac.jp; Tsutsui, H.; Tsuji-Iio, S.

    2014-05-15

    Turbulent transport caused by electron temperature gradient (ETG) modes was investigated by means of gyrokinetic simulations. It was found that the ETG turbulence can be regulated by meso-scale zonal flows driven by trapped electron modes (TEMs), which are excited with much smaller growth rates than those of ETG modes. The zonal flows of which radial wavelengths are in between the ion and the electron banana widths are not shielded by trapped ions nor electrons, and hence they are effectively driven by the TEMs. It was also shown that an E × B shearing rate of the TEM-driven zonal flows is larger thanmore » or comparable to the growth rates of long-wavelength ETG modes and TEMs, which make a main contribution to the turbulent transport before excitation of the zonal flows.« less

  20. AIN-Based Packaging for SiC High-Temperature Electronics

    NASA Technical Reports Server (NTRS)

    Savrun, Ender

    2004-01-01

    Packaging made primarily of aluminum nitride has been developed to enclose silicon carbide-based integrated circuits (ICs), including circuits containing SiC-based power diodes, that are capable of operation under conditions more severe than can be withstood by silicon-based integrated circuits. A major objective of this development was to enable packaged SiC electronic circuits to operate continuously at temperatures up to 500 C. AlN-packaged SiC electronic circuits have commercial potential for incorporation into high-power electronic equipment and into sensors that must withstand high temperatures and/or high pressures in diverse applications that include exploration in outer space, well logging, and monitoring of nuclear power systems. This packaging embodies concepts drawn from flip-chip packaging of silicon-based integrated circuits. One or more SiC-based circuit chips are mounted on an aluminum nitride package substrate or sandwiched between two such substrates. Intimate electrical connections between metal conductors on the chip(s) and the metal conductors on external circuits are made by direct bonding to interconnections on the package substrate(s) and/or by use of holes through the package substrate(s). This approach eliminates the need for wire bonds, which have been the most vulnerable links in conventional electronic circuitry in hostile environments. Moreover, the elimination of wire bonds makes it possible to pack chips more densely than was previously possible.

  1. Model calculation of Cr dissolution behavior of ODS ferritic steel in high-temperature flowing sodium environment

    NASA Astrophysics Data System (ADS)

    Ohtsuka, Satoshi; Tanno, Takashi; Oka, Hiroshi; Yano, Yasuhide; Kato, Shoichi; Furukawa, Tomohiro; Kaito, Takeji

    2018-07-01

    A calculation model was constructed to systematically study the effects of environmental conditions (i.e. Cr concentration in sodium, test temperature, axial temperature gradient of fuel pin, and sodium flow velocity) on Cr dissolution behavior. Chromium dissolution was largely influenced by small changes in Cr concentration (i.e. chemical potential of Cr) in liquid sodium in the model calculation. Chromium concentration in sodium coolant, therefore, should be recognized as a critical parameter for the prediction and management of Cr dissolution behavior in the sodium-cooled fast reactor (SFR) core. Because the fuel column length showed no impact on dissolution behavior in the model calculation, no significant downstream effects possibly take place in the SFR fuel cladding tube due to the much shorter length compared with sodium loops in the SFR plant and the large axial temperature gradient. The calculated profile of Cr concentration along the wall-thickness direction was consistent with that measured in BOR-60 irradiation test where Cr concentration in inlet sodium bulk flow was set at 0.07 wt ppm in the calculation.

  2. Theoretical study of the effect of ionospheric return currents on the electron temperature

    NASA Technical Reports Server (NTRS)

    Schunk, R. W.; Sojka, J. J.; Bowline, M. D.

    1987-01-01

    A time-dependent, three-dimensional model of the high-altitude ionosphere is presently used to study the effects of field-aligned ionospheric return currents on auroral electron temperatures for different seasonal and solar cycle conditions, as well as for different upper boundary heat fluxes. The average, large scale, return current densities, which are a few microamps/sq m, are too small to affect auroral electron temperatures. The thermoelectric effect exhibits a pronounced solar cycle and seasonal dependence, and its heat transport corresponds to an upward flow of electron energy which can be either a source or sink of electron energy depending on altitude and geophysical conditions.

  3. Optical detection of electron paramagnetic resonance in room-temperature electron-irradiated ZnO

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Vlasenko, L.S.; Watkins, G.D.

    The dominant defect observed in the photoluminescence (PL) of room-temperature electron-irradiated ZnO by optical detection of electron paramagnetic resonance (ODEPR) is determined to be the positively charged oxygen vacancy (V{sub O}{sup +}). Its spectrum, labeled L3, was previously observed in a 4.2 K in situ irradiation study [Yu. V. Gorelkinskii and G. D. Watkins, Phys. Rev. B 69, 115212 (2004)], but it was thought there not to be stable at room temperature and was not identified. Here it is found to be stable to 400 deg. C, where it disappears. It is observed as a competing process (negative signal) tomore » the dominant PL band produced by the irradiation at {approx}700 nm, but is positive in a weaker band at {approx}600 nm. Models are presented for its electrical level position in the gap to explain the results. Two other ODEPR signals are also detected, one of which is tentatively identified as also associated with the oxygen vacancy.« less

  4. A deterministic partial differential equation model for dose calculation in electron radiotherapy.

    PubMed

    Duclous, R; Dubroca, B; Frank, M

    2010-07-07

    High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g.Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung

  5. A deterministic partial differential equation model for dose calculation in electron radiotherapy

    NASA Astrophysics Data System (ADS)

    Duclous, R.; Dubroca, B.; Frank, M.

    2010-07-01

    High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g. Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung

  6. Hydrogen-bonding effect on spin-center transfer of tetrathiafulvalene-linked 6-oxophenalenoxyl evaluated using temperature-dependent cyclic voltammetry and theoretical calculations.

    PubMed

    Nishida, Shinsuke; Fukui, Kozo; Morita, Yasushi

    2014-02-01

    The stable tetrathiafulvalene (TTF)-linked 6-oxophenalenoxyl neutral radical exhibits a spin-center transfer with a continuous color change in solution caused by an intramolecular electron transfer, which is dependent on solvent and temperature. Cyclic voltammetry measurements showed that addition of 2,2,2-trifluoroethanol (TFE) to a benzonitrile solution of the neutral radical induces a redox potential shift that is favorable for the spin-center transfer. Temperature-dependent cyclic voltammetry of the neutral radical using a novel low-temperature electrochemical cell demonstrated that the redox potentials change with decreasing temperature in a 199:1 CH2Cl2/TFE mixed solvent. Furthermore, theoretical calculation revealed that the energy levels of the frontier molecular orbitals involved in the spin-center transfer are lowered by the hydrogen-bonding interaction of TFE with the neutral radical. These results indicate that the hydrogen-bonding effect is a key factor for the occurrence of the spin-center transfer of TTF-linked 6-oxophenalenoxyl. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. A generalized any particle propagator theory: Assessment of nuclear quantum effects on electron propagator calculations

    NASA Astrophysics Data System (ADS)

    Romero, Jonathan; Posada, Edwin; Flores-Moreno, Roberto; Reyes, Andrés

    2012-08-01

    In this work we propose an extended propagator theory for electrons and other types of quantum particles. This new approach has been implemented in the LOWDIN package and applied to sample calculations of atomic and small molecular systems to determine its accuracy and performance. As a first application of the method we have studied the nuclear quantum effects on electron ionization energies. We have observed that ionization energies of atoms are similar to those obtained with the electron propagator approach. However, for molecular systems containing hydrogen atoms there are improvements in the quality of the results with the inclusion of nuclear quantum effects. An energy term analysis has allowed us to conclude that nuclear quantum effects are important for zero order energies whereas propagator results correct the electron and electron-nuclear correlation terms. Results presented for a series of n-alkanes have revealed the potential of this method for the accurate calculation of ionization energies of a wide variety of molecular systems containing hydrogen nuclei. The proposed methodology will also be applicable to exotic molecular systems containing positrons or muons.

  8. Thermally Driven Electronic Topological Transition in FeTi

    DOE PAGES

    Yang, F. C.; Muñoz, J. A.; Hellman, O.; ...

    2016-08-08

    In this paper, ab initio molecular dynamics, supported by inelastic neutron scattering and nuclear resonant inelastic x-ray scattering, showed an anomalous thermal softening of the M 5 - phonon mode in B2-ordered FeTi that could not be explained by phonon-phonon interactions or electron-phonon interactions calculated at low temperatures. A computational investigation showed that the Fermi surface undergoes a novel thermally driven electronic topological transition, in which new features of the Fermi surface arise at elevated temperatures. Finally, the thermally induced electronic topological transition causes an increased electronic screening for the atom displacements in the M 5 - phonon mode andmore » an adiabatic electron-phonon interaction with an unusual temperature dependence.« less

  9. Differences between true mean temperatures and means calculated with four different approaches: a case study from three Croatian stations

    NASA Astrophysics Data System (ADS)

    Bonacci, Ognjen; Željković, Ivana

    2018-01-01

    Different countries use varied methods for daily mean temperature calculation. None of them assesses precisely the true daily mean temperature, which is defined as the integral of continuous temperature measurements in a day. Of special scientific as well as practical importance is to find out how temperatures calculated by different methods and approaches deviate from the true daily mean temperature. Five mean daily temperatures were calculated (T0, T1, T2, T3, T4) using five different equations. The mean of 24-h temperature observations during the calendar day is accepted to represent the true, daily mean T0. The differences Δ i between T0 and four other mean daily temperatures T1, T2, T3, and T4 were calculated and analysed. In the paper, analyses were done with hourly data measured in a period from 1 January 1999 to 31 December 2014 (149,016 h, 192 months and 16 years) at three Croatian meteorological stations. The stations are situated in distinct climatological areas: Zagreb Grič in a mild climate, Zavižan in the cold mountain region and Dubrovnik in the hot Mediterranean. Influence of fog on the temperature is analysed. Special attention is given to analyses of extreme (maximum and minimum) daily differences occurred at three analysed stations. Selection of the fixed local hours, which is in use for calculation of mean daily temperature, plays a crucial role in diminishing of bias from the true daily temperature.

  10. Temperature and energy effects on secondary electron emission from SiC ceramics induced by Xe17+ ions.

    PubMed

    Zeng, Lixia; Zhou, Xianming; Cheng, Rui; Wang, Xing; Ren, Jieru; Lei, Yu; Ma, Lidong; Zhao, Yongtao; Zhang, Xiaoan; Xu, Zhongfeng

    2017-07-25

    Secondary electron emission yield from the surface of SiC ceramics induced by Xe 17+ ions has been measured as a function of target temperature and incident energy. In the temperature range of 463-659 K, the total yield gradually decreases with increasing target temperature. The decrease is about 57% for 3.2 MeV Xe 17+ impact, and about 62% for 4.0 MeV Xe 17+ impact, which is much larger than the decrease observed previously for ion impact at low charged states. The yield dependence on the temperature is discussed in terms of work function, because both kinetic electron emission and potential electron emission are influenced by work function. In addition, our experimental data show that the total electron yield gradually increases with the kinetic energy of projectile, when the target is at a constant temperature higher than room temperature. This result can be explained by electronic stopping power which plays an important role in kinetic electron emission.

  11. Temperature dependent dispersion and electron-phonon coupling surface states on Be(1010)

    NASA Astrophysics Data System (ADS)

    Tang, Shu-Jung; Ismail; Sprunger, Philip; Plummer, Ward

    2002-03-01

    Temperature dependent dispersion and electron-phonon coupling surface states on Be(10-10) S.-J Tang*, Ismail* , P.T . Sprunger#, E. W. Plummer* * Department of Physics and Astronomy, University of Tennessee, Knoxville, TN37996 , # Center for Advanced Microstructures and Devices (CAMD), Louisiana State University The surface states dispersing in a large band gap from -A to -Γ in Be(10-10) were studied with high-resolution, angle-resolved photoemission. Spectra reveal that the two zone-boundary surface states, S1 and S2, behave significantly different with respect to band dispersion, the temperature dependence of binding energies, and the electron-phonon coupling. The band dispersion of S1 is purely free-electron like with the maximum binding energy of 0.37+-0.05 eV at -A and effective mass m*/m =0835. However, the maximum binding energy 2.74+-0.05 eV of the S2 is located 0.2Åaway from -A and disperses into the bulk band edge at a binding energy of 1.75+-0.05 eV. Temperature dependent data reveal that the binding energies of S1 and S2 at -A shift in opposite directions at the rate of (-0.61+-0.3)+- 10E-4 eV/K and (1.71+-0.8)+-10E-4 eV/K, respectively. Moreover, from the temperature-dependent spectral widths of the surface states S1 and S2 at , the electron-phonon coupling parameters,λ, have been determined. Unusually different, the coupling strength λ for S1 and S2 are 0.67+-0.03 and 0.51+-0.04, respectively. The differences between the electron-phonon coupling, temperature dependent binding energies, and dispersions between these two zone-centered surface states will be discussed in light unique bonding at the surface and localization.

  12. Origin of the 20-electron structure of Mg3 MnH7 : Density functional calculations

    NASA Astrophysics Data System (ADS)

    Gupta, M.; Singh, D. J.; Gupta, R.

    2005-03-01

    The electronic structure and stability of the 20-electron complex hydride, Mg3MnH7 is studied using density functional calculations. The heat of formation is larger in magnitude than that of MgH2 . The deviation from the 18-electron rule is explained by the predominantly ionic character of the band structure and a large crystal-field splitting of the Mn d bands. In particular, each H provides one deep band accomodating two electrons, while the Mn t2g bands hold an additional six electrons per formula unit.

  13. Doppler Temperature Coefficient Calculations Using Adjoint-Weighted Tallies and Continuous Energy Cross Sections in MCNP6

    NASA Astrophysics Data System (ADS)

    Gonzales, Matthew Alejandro

    The calculation of the thermal neutron Doppler temperature reactivity feedback co-efficient, a key parameter in the design and safe operation of advanced reactors, using first order perturbation theory in continuous energy Monte Carlo codes is challenging as the continuous energy adjoint flux is not readily available. Traditional approaches of obtaining the adjoint flux attempt to invert the random walk process as well as require data corresponding to all temperatures and their respective temperature derivatives within the system in order to accurately calculate the Doppler temperature feedback. A new method has been developed using adjoint-weighted tallies and On-The-Fly (OTF) generated continuous energy cross sections within the Monte Carlo N-Particle (MCNP6) transport code. The adjoint-weighted tallies are generated during the continuous energy k-eigenvalue Monte Carlo calculation. The weighting is based upon the iterated fission probability interpretation of the adjoint flux, which is the steady state population in a critical nuclear reactor caused by a neutron introduced at that point in phase space. The adjoint-weighted tallies are produced in a forward calculation and do not require an inversion of the random walk. The OTF cross section database uses a high order functional expansion between points on a user-defined energy-temperature mesh in which the coefficients with respect to a polynomial fitting in temperature are stored. The coefficients of the fits are generated before run- time and called upon during the simulation to produce cross sections at any given energy and temperature. The polynomial form of the OTF cross sections allows the possibility of obtaining temperature derivatives of the cross sections on-the-fly. The use of Monte Carlo sampling of adjoint-weighted tallies and the capability of computing derivatives of continuous energy cross sections with respect to temperature are used to calculate the Doppler temperature coefficient in a research

  14. A simplified method for calculating temperature time histories in cryogenic wind tunnels

    NASA Technical Reports Server (NTRS)

    Stallings, R. L., Jr.; Lamb, M.

    1976-01-01

    Average temperature time history calculations of the test media and tunnel walls for cryogenic wind tunnels have been developed. Results are in general agreement with limited preliminary experimental measurements obtained in a 13.5-inch pilot cryogenic wind tunnel.

  15. Calculated coupling efficiency between an elliptical-core optical fiber and an optical waveguide over temperature

    NASA Technical Reports Server (NTRS)

    Tuma, Margaret L.; Weisshaar, Andreas; Li, Jian; Beheim, Glenn

    1995-01-01

    To determine the feasibility of coupling the output of a single-mode optical fiber into a single-mode rib waveguide in a temperature varying environment, a theoretical calculation of the coupling efficiency between the two was investigated. Due to the complex geometry of the rib guide, there is no analytical solution to the wave equation for the guided modes, thus, approximation and/or numerical techniques must be utilized to determine the field patterns of the guide. In this study, three solution methods were used for both the fiber and guide fields; the effective-index method (EIM), Marcatili's approximation, and a Fourier method. These methods were utilized independently to calculate the electric field profile of each component at two temperatures, 20 C and 300 C, representing a nominal and high temperature. Using the electric field profile calculated from each method, the theoretical coupling efficiency between an elliptical-core optical fiber and a rib waveguide was calculated using the overlap integral and the results were compared. It was determined that a high coupling efficiency can be achieved when the two components are aligned. The coupling efficiency was more sensitive to alignment offsets in the y direction than the x, due to the elliptical modal field profile of both components. Changes in the coupling efficiency over temperature were found to be minimal.

  16. Electronic Thermometer Readings

    NASA Technical Reports Server (NTRS)

    2001-01-01

    NASA Stennis' adaptive predictive algorithm for electronic thermometers uses sample readings during the initial rise in temperature and applies an algorithm that accurately and rapidly predicts the steady state temperature. The final steady state temperature of an object can be calculated based on the second-order logarithm of the temperature signals acquired by the sensor and predetermined variables from the sensor characteristics. These variables are calculated during tests of the sensor. Once the variables are determined, relatively little data acquisition and data processing time by the algorithm is required to provide a near-accurate approximation of the final temperature. This reduces the delay in the steady state response time of a temperature sensor. This advanced algorithm can be implemented in existing software or hardware with an erasable programmable read-only memory (EPROM). The capability for easy integration eliminates the expense of developing a whole new system that offers the benefits provided by NASA Stennis' technology.

  17. Theoretical calculations on the electron absorption spectra of selected Polycyclic Aromatic Hydrocarbons (PAH) and derivatives

    NASA Technical Reports Server (NTRS)

    Du, Ping

    1993-01-01

    As a theoretical component of the joint effort with the laboratory of Dr. Lou Allamandola to search for potential candidates for interstellar organic carbon compound that are responsible for the visible diffuse interstellar absorption bands (DIB's), quantum mechanical calculations were performed on the electron absorption spectra of selected polycyclic aromatic hydrocarbons (PAH) and derivatives. In the completed project, 15 different species of naphthalene, its hydrogen abstraction and addition derivatives, and corresponding cations and anions were studied. Using semiempirical quantum mechanical method INDO/S, the ground electronic state of each species was evaluated with restricted Hartree-Fock scheme and limited configuration interaction. The lowest energy spin state for each species was used for electron absorption calculations. Results indicate that these calculations are accurate enough to reproduce the spectra of naphthalene cation and anion observed in neon matrix. The spectral pattern of the hydrogen abstraction and addition derivatives predicted based on these results indicate that the electron configuration of the pi orbitals of these species is the dominant determinant. A combined list of 19 absorptions calculated from 4500 A to 10,400 A were compiled and suggested as potential candidates that are relevant for the DIB's absorptions. Continued studies on pyrene and derivatives revealed the ground state symmetries and multiplicities of its neutral, anionic, and cationic species. Spectral calculations show that the cation (B(sub 3g)-2) and the anion (A(sub u)-2) are more likely to have low energy absorptions in the regions between 10 kK and 20 kK, similar to naphthalene. These absorptions, together with those to be determined from the hydrogen abstraction and addition derivatives of pyrene, can be used to provide additional candidates and suggest experimental work in the search for interstellar compounds that are responsible for DIB's.

  18. Microstructural stability of wrought, laser and electron beam glazed NARloy-Z alloy at elevated temperatures

    NASA Technical Reports Server (NTRS)

    Singh, J.; Jerman, G.; Bhat, B.; Poorman, R.

    1993-01-01

    Microstructure of wrought, laser, and electron-beam glazed NARloy-Z(Cu-3 wt.% Ag-0.5 wt.% Zr) was investigated for thermal stability at elevated temperatures (539 to 760 C (1,100 to 1,400 F)) up to 94 h. Optical and scanning electron microscopy and electron probe microanalysis were employed for studying microstructural evolution and kinetics of precipitation. Grain boundary precipitation and precipitate free zones (PFZ's) were observed in the wrought alloy after exposing to temperatures above 605 C (1,120 F). The fine-grained microstructure observed in the laser and electron-beam glazed NARloy-Z was much more stable at elevated temperatures. Microstructural changes correlated well with hardness measurements.

  19. Electronically conductive ceramics for high temperature oxidizing environments

    DOEpatents

    Kucera, Gene H.; Smith, James L.; Sim, James W.

    1986-01-01

    A high temperature, ceramic composition having electronic conductivity as measured by resistivity below about 500 ohm-cm, chemical stability particularly with respect to cathode conditions in a molten carbonate fuel cell, and composed of an alkali metal, transition metal oxide containing a dopant metal in the crystalline structure to replace a portion of the alkali metal or transition metal.

  20. Fully relativistic B-spline R-matrix calculations for electron collisions with xenon

    NASA Astrophysics Data System (ADS)

    Bartschat, Klaus; Zatsarinny, Oleg

    2009-05-01

    We have applied our recently developed fully relativistic Dirac B-spline R-matrix (DBSR) code [1] to calculate electron scattering from xenon atoms. Results from a 31-state close-coupling model for the excitation function of the metastable (5p^5 6s) J=0,2 states show excellent agreement with experiment [2], thereby presenting a significant improvement over the most sophisticated previous Breit-Pauli calculations [3,4]. This allows for a detailed and reliable analysis of the resonance structure. The same model is currently being used to calculate electron-impact excitation from the metastable J=2 state. The results will be compared with recent experimental data [5] and predictions from other theoretical models [6,7]. [1] O. Zatsarinny and K. Bartschat, Phys. Rev. A 77 (2008) 062701. [2] S. J. Buckman et al., J. Phys. B 16 (1983) 4219. [3] A. N. Grum-Grzhimailo and K. Bartschat, J. Phys. B 35 (2002) 3479. [4] M. Allan et al., Phys. Rev. A 74 (2006) 030701(R). [5] R. O. Jung et al., Phys. Rev. A 72 (2005) 022723. [6] R. Srivastava et al., Phys. Rev. A 74 (2006) 012715. [7] J. Jiang et al., J. Phys. B 41 (2008) 245204.

  1. Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Watanabe, Shinta, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp; Sawada, Yuki; Nakaya, Masato

    We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe{sup 2+} to Fe{sup 3+} but also the 3d-3d intra-transitions of Fe{sup 3+} ions. In addition, the spin crossovermore » transition of Fe{sup 3+} predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe{sup 2+} ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni{sup 3+} ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe{sup 2+} ions and the charge-transfer transitions from Fe{sup 2+} to Ni{sup 3+} in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.« less

  2. Monte Carlo calculations of electron beam quality conversion factors for several ion chamber types.

    PubMed

    Muir, B R; Rogers, D W O

    2014-11-01

    To provide a comprehensive investigation of electron beam reference dosimetry using Monte Carlo simulations of the response of 10 plane-parallel and 18 cylindrical ion chamber types. Specific emphasis is placed on the determination of the optimal shift of the chambers' effective point of measurement (EPOM) and beam quality conversion factors. The EGSnrc system is used for calculations of the absorbed dose to gas in ion chamber models and the absorbed dose to water as a function of depth in a water phantom on which cobalt-60 and several electron beam source models are incident. The optimal EPOM shifts of the ion chambers are determined by comparing calculations of R50 converted from I50 (calculated using ion chamber simulations in phantom) to R50 calculated using simulations of the absorbed dose to water vs depth in water. Beam quality conversion factors are determined as the calculated ratio of the absorbed dose to water to the absorbed dose to air in the ion chamber at the reference depth in a cobalt-60 beam to that in electron beams. For most plane-parallel chambers, the optimal EPOM shift is inside of the active cavity but different from the shift determined with water-equivalent scaling of the front window of the chamber. These optimal shifts for plane-parallel chambers also reduce the scatter of beam quality conversion factors, kQ, as a function of R50. The optimal shift of cylindrical chambers is found to be less than the 0.5 rcav recommended by current dosimetry protocols. In most cases, the values of the optimal shift are close to 0.3 rcav. Values of kecal are calculated and compared to those from the TG-51 protocol and differences are explained using accurate individual correction factors for a subset of ion chambers investigated. High-precision fits to beam quality conversion factors normalized to unity in a beam with R50 = 7.5 cm (kQ (')) are provided. These factors avoid the use of gradient correction factors as used in the TG-51 protocol although a

  3. A Two-Temperature Model of the Intracluster Medium

    NASA Astrophysics Data System (ADS)

    Takizawa, Motokazu

    1998-12-01

    We investigate evolution of the intracluster medium (ICM), considering the relaxation process between the ions and electrons. According to the standard scenario of structure formation, the ICM is heated by the shock in the accretion flow to the gravitational potential well of the dark halo. The shock primarily heats the ions because the kinetic energy of an ion entering the shock is larger than that of an electron by the ratio of masses. Then the electrons and ions exchange the energy through Coulomb collisions and reach equilibrium. From simple order estimation we find that the region where the electron temperature is considerably lower than the ion temperature spreads out on a megaparsec scale. We then calculate the ion and electron temperature profiles by combining the adiabatic model of a two-temperature plasma by Fox & Loeb with spherically symmetric N-body and hydrodynamic simulations based on three different cosmological models. It is found that the electron temperature is about half the mean temperature at radii ~1 Mpc. This could lead to about a 50% underestimation in the total mass contained within ~1 Mpc when the electron temperature profiles are used. The polytropic indices of the electron temperature profiles are ~=1.5, whereas those of mean temperature are ~=1.3 for r >= 1 Mpc. This result is consistent both with the X-ray observations on electron temperature profiles and with some theoretical and numerical predictions about mean temperature profiles.

  4. Electron temperature and density probe for small aeronomy satellites

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Oyama, K.-I.; Institute of Space and Plasma Sciences, National Cheng Kung University, Tainan, Taiwan; International Center for Space Weather Study and education, Kyushu University, Fukuoka

    2015-08-15

    A compact and low power consumption instrument for measuring the electron density and temperature in the ionosphere has been developed by modifying the previously developed Electron Temperature Probe (ETP). A circuit block which controls frequency of the sinusoidal signal is added to the ETP so that the instrument can measure both T{sub e} in low frequency mode and N{sub e} in high frequency mode from the floating potential shift of the electrode. The floating potential shift shows a minimum at the upper hybrid resonance frequency (f{sub UHR}). The instrument which is named “TeNeP” can be used for tiny satellites whichmore » do not have enough conductive surface area for conventional DC Langmuir probe measurements. The instrument also eliminates the serious problems associated with the contamination of satellite surface as well as the sensor electrode.« less

  5. Dense simple plasmas as high-temperature liquid simple metals

    NASA Technical Reports Server (NTRS)

    Perrot, F.

    1990-01-01

    The thermodynamic properties of dense plasmas considered as high-temperature liquid metals are studied. An attempt is made to show that the neutral pseudoatom picture of liquid simple metals may be extended for describing plasmas in ranges of densities and temperatures where their electronic structure remains 'simple'. The primary features of the model when applied to plasmas include the temperature-dependent self-consistent calculation of the electron charge density and the determination of a density and temperature-dependent ionization state.

  6. New method for calculations of nanostructure kinetic stability at high temperature

    NASA Astrophysics Data System (ADS)

    Fedorov, A. S.; Kuzubov, A. A.; Visotin, M. A.; Tomilin, F. N.

    2017-10-01

    A new universal method is developed for determination of nanostructure kinetic stability (KS) at high temperatures, when nanostructures can be destroyed by chemical bonds breaking due to atom thermal vibrations. The method is based on calculation of probability for any bond in the structure to stretch more than a limit value Lmax, when the bond breaks. Assuming the number of vibrations is very large and all of them are independent, using the central limit theorem, an expression for the probability of a given bond elongation up to Lmax is derived in order to determine the KS. It is shown that this expression leads to the effective Arrhenius formula, but unlike the standard transition state theory it allows one to find the contributions of different vibrations to a chemical bond cleavage. To determine the KS, only calculation of frequencies and eigenvectors of vibrational modes in the groundstate of the nanostructure is needed, while the transition states need not be found. The suggested method was tested on calculating KS of bonds in some alkanes, octene isomers and narrow graphene nanoribbons of different types and widths at the temperature T=1200 K. The probability of breaking of the C-C bond in the center of these hydrocarbons is found to be significantly higher than at the ends of the molecules. It is also shown that the KS of the octene isomers decreases when the double C˭C bond is moved to the end of the molecule, which agrees well with the experimental data. The KS of the narrowest graphene nanoribbons of different types varies by 1-2 orders of magnitude depending on the width and structure, while all of them are by several orders of magnitude less stable at high temperature than the hydrocarbons and benzene.

  7. Resolving an anomaly in electron temperature measurement using double and triple Langmuir probes

    NASA Astrophysics Data System (ADS)

    Ghosh, Soumen; Barada, K. K.; Chattopadhyay, P. K.; Ghosh, J.; Bora, D.

    2015-02-01

    Langmuir probes with variants such as single, double and triple probes remain the most common method of electron temperature measurement in low-temperature laboratory plasmas. However, proper estimation of electron temperature mainly using triple probe configuration requires the proper choice of compensation factor (W). Determination of the compensating factor is not very straightforward as it depends heavily on plasma floating potential (Vf), electron temperature (Te), the type of gas used for plasma production and the bias voltage applied to probe pins, especially in cases where there are substantial variations in floating potential. In this paper we highlight the anomaly in electron temperature measurement using double and triple Langmuir probe techniques as well as the proper determination of the compensation factor (W) to overcome this anomaly. Experiments are carried out with helicon antenna producing inductive radiofrequency plasmas, where significant variation of floating potential along the axis enables a detailed study of deviations introduced in Te measurements using triple probes compared to double and single probes. It is observed that the bias voltage between the probe pins of the triple probes plays an important role in the accurate determination of the compensating factor (W) and should be in the range (5Vd2 < Vd3 < 10Vd2), where Vd2 and Vd3 are the voltage between floating probe pins 2 and 1 and the bias voltage, respectively.

  8. Computational Study of Electron-Molecule Collisions Related to Low-Temperature Plasmas.

    NASA Astrophysics Data System (ADS)

    Huo, Winifred M.

    1997-10-01

    Computational study of electron-molecule collisions not only complements experimental measurements, but can also be used to investigate processes not readily accessible experimentally. A number of ab initio computational methods are available for this type of calculations. Here we describe a recently developed technique, the finite element Z-matrix method. Analogous to the R-matrix method, it partitions the space into regions and employs real matrix elements. However, unlike the implementation of the R-matrix method commonly used in atomic and molecular physics,(C. J. Gillan, J. Tennyson, and P. G. Burke, Chapter 10 in Computational Methods for Electron-Molecule Collisions), W. M. Huo and F. A. Gianturco, Editors, Plenum, New York (1995), p. 239. the Z-matrix method is fully variational.(D. Brown and J. C. Light, J. Chem. Phys. 101), 3723 (1994). In the present implementation, a mixed basis of finite elements and Gaussians is used to represent the continuum electron, thus offering full flexibility without imposing fixed boundary conditions. Numerical examples include the electron-impact dissociation of N2 via the metastable A^3Σ_u^+ state, a process which may be important in the lower thermosphere, and the dissociation of the CF radical, a process of interest to plasma etching. To understand the dissociation pathways, large scale quantum chemical calculations have been carried out for all target states which dissociate to the lowest five limits in the case of N_2, and to the lowest two limits in the case of CF. For N_2, the structural calculations clearly show the preference for predissociation if the initial state is the ground X^1Σ_g^+ state, but direct dissociation appears to be preferable if the initial state is the A^3Σ_u^+ state. Multi-configuration SCF target functions are used in the collisional calculation,

  9. Low-Temperature Scanning Capacitance Probe for Imaging Electron Motion

    NASA Astrophysics Data System (ADS)

    Bhandari, S.; Westervelt, R. M.

    2014-12-01

    Novel techniques to probe electronic properties at the nanoscale can shed light on the physics of nanoscale devices. In particular, studying the scattering of electrons from edges and apertures at the nanoscale and imaging the electron profile in a quantum dot, have been of interest [1]. In this paper, we present the design and implementation of a cooled scanning capacitance probe that operates at liquid He temperatures to image electron waves in nanodevices. The conducting tip of a scanned probe microscope is held above the nanoscale structure, and an applied sample-to-tip voltage creates an image charge that is measured by a cooled charge amplifier [2] adjacent to the tip. The circuit is based on a low-capacitance, high- electron-mobility transistor (Fujitsu FHX35X). The input is a capacitance bridge formed by a low capacitance pinched-off HEMT transistor and tip-sample capacitance. We have achieved low noise level (0.13 e/VHz) and high spatial resolution (100 nm) for this technique, which promises to be a useful tool to study electronic behavior in nanoscale devices.

  10. Low-temperature electronic transport in single K(0.27)MnO(2)·0.5H(2)O nanowires: enhanced electron-electron interaction.

    PubMed

    Long, Y Z; Yin, Z H; Chen, Z J; Jin, A Z; Gu, C Z; Zhang, H T; Chen, X H

    2008-05-28

    The current-voltage (I-V) characteristics and electrical resistivity of isolated potassium manganese oxide (K(0.27)MnO(2)·0.5H(2)O) nanowires prepared by a simple hydrothermal method were investigated over a wide temperature range from 300 to 4 K. With lowering temperature, a transition from linear to nonlinear I-V curves was observed around 50 K, and a clear zero bias anomaly (i.e., Coulomb gap-like structure) appeared on the differential conductance (dI/dV) curves, possibly due to enhanced electron-electron interaction at low temperatures. The temperature dependence of resistivity, [Formula: see text], follows the Efros-Shklovskii (ES) law, as expected in the presence of a Coulomb gap. Here we note that both the ES law and Coulomb blockade can in principle lead to a reduced zero bias conductance at low temperatures; in this study we cannot exclude the possibility of Coulomb-blockade transport in the measured nanowires, especially in the low-temperature range. It is still an open question how to pin down the origin of the observed reduction to a Coulomb gap (ES law) or Coulomb blockade.

  11. Validation of gyrokinetic simulations with measurements of electron temperature fluctuations and density-temperature phase angles on ASDEX Upgrade

    NASA Astrophysics Data System (ADS)

    Freethy, S. J.; Görler, T.; Creely, A. J.; Conway, G. D.; Denk, S. S.; Happel, T.; Koenen, C.; Hennequin, P.; White, A. E.; ASDEX Upgrade Team

    2018-05-01

    Measurements of turbulent electron temperature fluctuation amplitudes, δTe ⊥/Te , frequency spectra, and radial correlation lengths, Lr(Te ⊥) , have been performed at ASDEX Upgrade using a newly upgraded Correlation ECE diagnostic in the range of scales k⊥<1.4 cm-1, kr<3.5 cm-1 ( k⊥ρs<0.28 and krρs<0.7 ). The phase angle between turbulent temperature and density fluctuations, αnT, has also been measured by using an ECE radiometer coupled to a reflectometer along the same line of sight. These quantities are used simultaneously to constrain a set of ion-scale non-linear gyrokinetic turbulence simulations of the outer core (ρtor = 0.75) of a low density, electron heated L-mode plasma, performed using the gyrokinetic simulation code, GENE. The ion and electron temperature gradients were scanned within uncertainties. It is found that gyrokinetic simulations are able to match simultaneously the electron and ion heat flux at this radius within the experimental uncertainties. The simulations were performed based on a reference discharge for which δTe ⊥/Te measurements were available, and Lr(Te ⊥) and αnT were then predicted using synthetic diagnostics prior to measurements in a repeat discharge. While temperature fluctuation amplitudes are overestimated by >50% for all simulations within the sensitivity scans performed, good quantitative agreement is found for Lr(Te ⊥) and αnT. A validation metric is used to quantify the level of agreement of individual simulations with experimental measurements, and the best agreement is found close to the experimental gradient values.

  12. Calculations of microwave brightness temperature of rough soil surfaces: Bare field

    NASA Technical Reports Server (NTRS)

    Mo, T.; Schmugge, T. J.; Wang, J. R.

    1985-01-01

    A model for simulating the brightness temperatures of soils with rough surfaces is developed. The surface emissivity of the soil media is obtained by the integration of the bistatic scattering coefficients for rough surfaces. The roughness of a soil surface is characterized by two parameters, the surface height standard deviation sigma and its horizontal correlation length l. The model calculations are compared to the measured angular variations of the polarized brightness temperatures at both 1.4 GHz and 5 GHz frequences. A nonlinear least-squares fitting method is used to obtain the values of delta and l that best characterize the surface roughness. The effect of shadowing is incorporated by introducing a function S(theta), which represents the probability that a point on a rough surface is not shadowed by other parts of the surface. The model results for the horizontal polarization are in excellent agreement with the data. However, for the vertical polarization, some discrepancies exist between the calculations and data, particularly at the 1.4 GHz frequency. Possible causes of the discrepancy are discussed.

  13. Validation of multi-temperature nozzle flow code NOZNT

    NASA Technical Reports Server (NTRS)

    Park, Chul; Lee, Seung-Ho

    1993-01-01

    A computer code NOZNT (Nozzle in n-Temperatures), which calculates one-dimensional flows of partially dissociated and ionized air in an expanding nozzle, is tested against five existing sets of experimental data. The code accounts for: a) the differences among various temperatures, i.e., translational-rotational temperature, vibrational temperatures of individual molecular species, and electron-electronic temperature, b) radiative cooling, and c) the effects of impurities. The experimental data considered are: 1) the sodium line reversal and 2) the electron temperature and density data, both obtained in a shock tunnel, and 3) the spectroscopic emission data, 4) electron beam data on vibrational temperature, and 5) mass-spectrometric species concentration data, all obtained in arc-jet wind tunnels. It is shown that the impurities are most likely responsible for the observed phenomena in shock tunnels. For the arc-jet flows, impurities are inconsequential and the NOZNT code is validated by numerically reproducing the experimental data.

  14. Validations of calibration-free measurements of electron temperature using double-pass Thomson scattering diagnostics from theoretical and experimental aspects.

    PubMed

    Tojo, H; Yamada, I; Yasuhara, R; Ejiri, A; Hiratsuka, J; Togashi, H; Yatsuka, E; Hatae, T; Funaba, H; Hayashi, H; Takase, Y; Itami, K

    2016-09-01

    This paper evaluates the accuracy of electron temperature measurements and relative transmissivities of double-pass Thomson scattering diagnostics. The electron temperature (T e ) is obtained from the ratio of signals from a double-pass scattering system, then relative transmissivities are calculated from the measured T e and intensity of the signals. How accurate the values are depends on the electron temperature (T e ) and scattering angle (θ), and therefore the accuracy of the values was evaluated experimentally using the Large Helical Device (LHD) and the Tokyo spherical tokamak-2 (TST-2). Analyzing the data from the TST-2 indicates that a high T e and a large scattering angle (θ) yield accurate values. Indeed, the errors for scattering angle θ = 135° are approximately half of those for θ = 115°. The method of determining the T e in a wide T e range spanning over two orders of magnitude (0.01-1.5 keV) was validated using the experimental results of the LHD and TST-2. A simple method to provide relative transmissivities, which include inputs from collection optics, vacuum window, optical fibers, and polychromators, is also presented. The relative errors were less than approximately 10%. Numerical simulations also indicate that the T e measurements are valid under harsh radiation conditions. This method to obtain T e can be considered for the design of Thomson scattering systems where there is high-performance plasma that generates harsh radiation environments.

  15. How the Electronic Structure in URu2Si2 Changes with Temperature: A High-Resolution Compton Scattering Study

    NASA Astrophysics Data System (ADS)

    Koizumi, Akihisa; Kubo, Yasunori; Motoyama, Gaku; Yamamura, Tomoo; Sakurai, Yoshiharu

    2018-06-01

    We have measured directional Compton profiles on the (001) plane in URu2Si2 single crystal at several temperatures. Two-dimensional electron occupation number densities (2D-EONDs) were obtained from the profiles through electron momentum reconstruction and Lock-Crisp-West folding analyses. We have also performed band calculations based on 5f-electron itinerant and localized models and derived theoretical 2D-EONDs for comparison. The experimental 2D-EOND at 300 K is well described by the localized model, and the 2D-EOND at 10 K is consistent with the theoretical one based on the itinerant model. The difference between 2D-EONDs at 30 and 100 K reflects a gradual change in the electronic structure, which reveals some of the crossover phenomena from localized to itinerant states. The change from localized to itinerant states is also reflected in a B(r) function, which is obtained in the reconstruction analysis and is an autocorrelation function of the wave function in the position space. The process by which the electronic structure in URu2Si2 changes is demonstrated through a series of experimental results.

  16. Electronic Structure and Thermoelectric Properties of Transition Metal Monosilicides

    NASA Astrophysics Data System (ADS)

    Pshenay-Severin, D. A.; Ivanov, Yu. V.; Burkov, A. T.; Novikov, S. V.; Zaitsev, V. K.; Reith, H.

    2018-06-01

    We present theoretical and experimental results on electronic structure and thermoelectric properties of cobalt monosilicide (CoSi) and of Co1- x M x Si diluted alloys (M = Fe and Ni) at temperatures from 2 K to 800 K. CoSi crystallizes into a non-centrosymmetric cubic B20 structure, which suggests the possibility of a topologically non-trivial electronic structure. We show that the electronic structure of CoSi exhibits linear band crossings in close vicinity to Fermi energy, confirming the possibility of non-trivial topology. The proximity of the linear-dispersion bands to Fermi energy implies their important contribution to the electronic transport. Calculation of thermopower of CoSi, using ab initio band structure and the constant relaxation time approximation, is carried out. It reveals that many body corrections to the electronic spectrum are important in order to obtain qualitative agreement of theoretical and experimental temperature dependences of thermopower. Phonon dispersion and lattice thermal conductivity are calculated. The phonons give a major contribution to the thermal conductivity of the compound below room temperature.

  17. Runaway electron production in DIII-D killer pellet experiments, calculated with the CQL3D/KPRAD model

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Harvey, R. W.; Chan, V. S.; Chiu, S. C.

    2000-11-01

    Runaway electrons are calculated to be produced during the rapid plasma cooling resulting from ''killer pellet'' injection experiments, in general agreement with observations in the DIII-D [J. L. Luxon , Plasma Physics and Controlled Nuclear Fusion Research 1986 (International Atomic Energy Agency, Vienna, 1987), Vol. I, p. 159] tokamak. The time-dependent dynamics of the kinetic runaway distributions are obtained with the CQL3D [R. W. Harvey and M. G. McCoy, ''The CQL3D Code,'' in Proceedings of the IAEA Technical Committee Meeting on Numerical Modeling, Montreal, 1992 (International Atomic Energy Agency, Vienna, 1992), p. 489] collisional Fokker--Planck code, including the effect ofmore » small and large angle collisions and stochastic magnetic field transport losses. The background density, temperature, and Z{sub eff} are evolved according to the KPRAD [D. G. Whyte and T. E. Evans , in Proceedings of the 24th European Conference on Controlled Fusion and Plasma Physics, Berchtesgaden, Germany (European Physical Society, Petit-Lancy, 1997), Vol. 21A, p. 1137] deposition and radiation model of pellet--plasma interactions. Three distinct runway mechanisms are apparent: (1) prompt ''hot-tail runaways'' due to the residual hot electron tail remaining from the pre-cooling phase, (2) ''knock-on'' runaways produced by large-angle Coulomb collisions on existing high energy electrons, and (3) Dreicer ''drizzle'' runaway electrons due to diffusion of electrons up to the critical velocity for electron runaway. For electron densities below {approx}1x10{sup 15}cm{sup -3}, the hot-tail runaways dominate the early time evolution, and provide the seed population for late time knock-on runaway avalanche. For small enough stochastic magnetic field transport losses, the knock-on production of electrons balances the losses at late times. For losses due to radial magnetic field perturbations in excess of {approx}0.1% of the background field, i.e., {delta}B{sub r}/B{>=}0.001, the

  18. Evaluation of the Benefits of High Temperature Electronics for Lunar Power Systems

    NASA Technical Reports Server (NTRS)

    Fay, Edgar H.

    1992-01-01

    A comparative evaluation is conducted of several approaches to the cooling of a lunar power system's power electronics, in view of the 400 K temperature of the 354-hour lunar day and lunar dust accumulation, which can contaminate power components and radiator surfaces. It is noted that, by raising the power electronics' baseplate temperature to 480 K, no thermal control system is required; the surface of the baseplate acts as its own, waste-heat-rejecting radiator, but the baseplate must be kept clean of lunar dust contamination.

  19. Extracting the Electron-Ion Temperature Relaxation Rate from Ion Stopping Experiments

    NASA Astrophysics Data System (ADS)

    Grabowski, Paul E.; Frenje, Johan A.; Benedict, Lorin X.

    2016-10-01

    Direct measurement of i-e equilibration rates at ICF-relevant conditions is a big challenge, as it is difficult to differentiate from other sinks and sources of energy, such as heat conduction and pdV work. Another method is to use information from ion stopping experiments. Such experiments at the OMEGA laser have made precision energy loss measurements of fusion products at these conditions. Combined with the multimonochromatic x-ray imager technique, which gives temporally and spatially resolved electron temperature and density, we have a robust stopping experiment. We propose to use such stopping measurements to assess the i-e temperature relaxation rate, since both processes involve energy exchange between electrons and ions. We require that the fusion products are 1) much faster than the thermal ions so that i-i collisions are negligible compared to i-e collisions and 2) slower than the thermal electrons so that the stopping obeys a linear friction law. Then the Coulomb logarithms associated with ion stopping and i-e temperature relaxation rate are identical and a measurement of the former provides the latter. Prepared by LLNL under Contract DE-AC52-07NA27344.

  20. GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Jia, Weile; Wang, Jue; Chi, Xuebin; Wang, Lin-Wang

    2017-02-01

    LS3DF, namely linear scaling three-dimensional fragment method, is an efficient linear scaling ab initio total energy electronic structure calculation code based on a divide-and-conquer strategy. In this paper, we present our GPU implementation of the LS3DF code. Our test results show that the GPU code can calculate systems with about ten thousand atoms fully self-consistently in the order of 10 min using thousands of computing nodes. This makes the electronic structure calculations of 10,000-atom nanosystems routine work. This speed is 4.5-6 times faster than the CPU calculations using the same number of nodes on the Titan machine in the Oak Ridge leadership computing facility (OLCF). Such speedup is achieved by (a) carefully re-designing of the computationally heavy kernels; (b) redesign of the communication pattern for heterogeneous supercomputers.

  1. Gas electron multiplier (GEM) foil test, repair and effective gain calculation

    NASA Astrophysics Data System (ADS)

    Tahir, Muhammad; Zubair, Muhammad; Khan, Tufail A.; Khan, Ashfaq; Malook, Asad

    2018-06-01

    The focus of my research is based on the gas electron multiplier (GEM) foil test, repairing and effective gain calculation of GEM detector. During my research work define procedure of GEM foil testing short-circuit, detection short-circuits in the foil. Study different ways to remove the short circuits in the foils. Set and define the GEM foil testing procedures in the open air, and with nitrogen gas. Measure the leakage current of the foil and applying different voltages with specified step size. Define the Quality Control (QC) tests and different components of GEM detectors before assembly. Calculate the effective gain of GEM detectors using 109Cd and 55Fe radioactive source.

  2. Thermoelectric properties of AgSbTe₂ from first-principles calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Rezaei, Nafiseh; Akbarzadeh, Hadi; Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir

    2014-09-14

    The structural, electronic, and transport properties of AgSbTe₂ are studied by using full-relativistic first-principles electronic structure calculation and semiclassical description of transport parameters. The results indicate that, within various exchange-correlation functionals, the cubic Fd3⁻m and trigonal R3⁻m structures of AgSbTe₂ are more stable than two other considered structures. The computed Seebeck coefficients at different values of the band gap and carrier concentration are accurately compared with the available experimental data to speculate a band gap of about 0.1–0.35 eV for AgSbTe₂ compound, in agreement with our calculated electronic structure within the hybrid HSE (Heyd-Scuseria-Ernzerhof) functional. By calculating the semiclassical Seebeckmore » coefficient, electrical conductivity, and electronic part of thermal conductivity, we present the theoretical upper limit of the thermoelectric figure of merit of AgSbTe₂ as a function of temperature and carrier concentration.« less

  3. Electron Temperature and Density in Local Helicity Injection and High betat Plasmas

    NASA Astrophysics Data System (ADS)

    Schlossberg, David J.

    Tokamak startup in a spherical torus (ST) and an ST-based fusion nuclear science facility can greatly benefit from using non-inductive methods. The Pegasus Toroidal Experiment has developed a non-inductive startup technique using local helicity injection (LHI). Electron temperature, T e(r), and density, ne( r), profiles during LHI are unknown. These profiles are critical for understanding both the physics of the injection and relaxation mechanisms, as well as for extrapolating this technique to larger devices. A new Thomson scattering system has been designed, installed, and used to characterize Te(r, t) and ne(r, t) during LHI. The diagnostic leverages new technology in image intensified CCD cameras, high-efficiency diffraction gratings, and reliable Nd:YAG lasers. Custom systems for stray light mitigation, fast shuttering, and precision timing have been developed and implemented. The overall system provides a low-maintenance, economic, and effective means to explore novel physics regimes in Pegasus. Electron temperature and density profiles during LHI have been measured for the first time. Results indicate Te(r) peaked in the core of plasmas, and sustained while plasmas are coupled to injection drive. Electron densities also peak near the core of the tokamak, up to local values of n e ˜ 1.5 x 1019 m -3. A comparison of Te( r, t) has been made between discharges with dominant drive voltage from induction versus helicity injection. In both cases Te ( r, t) profiles remain peaked, with values for Te ,max > 150 eV in dominantly helicity-driven plasmas using high-field side LHI. Sustained values of betat ˜ 100% have been demonstrated in a tokamak for the first time. Plasmas are created and driven entirely non-solenoidally, and exhibit MHD stability. Measured temperature and density profiles are used to constrain magnetic equilibrium reconstructions, which calculate 80% < betat < 100% throughout a toroidal field ramp-down. For a continued decrease in the toroidal

  4. Calculation of x-ray spectra emerging from an x-ray tube. Part I. electron penetration characteristics in x-ray targets.

    PubMed

    Poludniowski, Gavin G; Evans, Philip M

    2007-06-01

    The penetration characteristics of electron beams into x-ray targets are investigated for incident electron kinetic energies in the range 50-150 keV. The frequency densities of electrons penetrating to a depth x in a target, with a fraction of initial kinetic energy, u, are calculated using Monte Carlo methods for beam energies of 50, 80, 100, 120 and 150 keV in a tungsten target. The frequency densities for 100 keV electrons in Al, Mo and Re targets are also calculated. A mixture of simple modeling with equations and interpolation from data is used to generalize the calculations in tungsten. Where possible, parameters derived from the Monte Carlo data are compared to experimental measurements. Previous electron transport approximations in the semiempirical models of other authors are discussed and related to this work. In particular, the crudity of the use of the Thomson-Whiddington law to describe electron penetration and energy loss is highlighted. The results presented here may be used towards calculating the target self-attenuation correction for bremsstrahlung photons emitted within a tungsten target.

  5. Electronically conductive ceramics for high temperature oxidizing environments

    DOEpatents

    Kucera, G.H.; Smith, J.L.; Sim, J.W.

    1983-11-10

    This invention pertains to a high temperature, ceramic composition having electronic conductivity as measured by resistivity below about 500 ohm-cm, chemical stability particularly with respect to cathode conditions in a molten carbonate fuel cell, and composed of an alkali metal, transition metal oxide containing a dopant metal in the crystalline structure to replace a portion of the alkali metal or transition metal.

  6. Electronic part of the optical correlation function at finite temperature: the S-matrix expansion

    NASA Astrophysics Data System (ADS)

    Tavares, M.; Marques, G. E.; Tejedor, C.

    1998-12-01

    We present an extension to finite temperature of the Mahan-Nozières-De Dominicis framework to obtain the electronic part of the current-current correlation function. Its Fourier transform gives the absorption and emission spectra of doped low-dimensional semiconductors. We show the meaning of the new finite-temperature contributions characterizing the electronic part.

  7. Frequency-Domain Analysis of Diffusion-Cooled Hot-Electron Bolometer Mixers

    NASA Technical Reports Server (NTRS)

    Skalare, A.; McGrath, W. R.; Bumble, B.; LeDuc, H. G.

    1998-01-01

    A new theoretical model is introduced to describe heterodyne mixer conversion efficiency and noise (from thermal fluctuation effects) in diffusion-cooled superconducting hot-electron bolometers. The model takes into account the non-uniform internal electron temperature distribution generated by Wiedemann-Franz heat conduction, and accepts for input an arbitrary (analytical or experimental) superconducting resistance-versus- temperature curve. A non-linear large-signal solution is solved iteratively to calculate the temperature distribution, and a linear frequency-domain small-signal formulation is used to calculate conversion efficiency and noise. In the small-signal solution the device is discretized into segments, and matrix algebra is used to relate the heating modulation in the segments to temperature and resistance modulations. Matrix expressions are derived that allow single-sideband mixer conversion efficiency and coupled noise power to be directly calculated. The model accounts for self-heating and electrothermal feedback from the surrounding bias circuit.

  8. Multi-million atom electronic structure calculations for quantum dots

    NASA Astrophysics Data System (ADS)

    Usman, Muhammad

    Quantum dots grown by self-assembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted as artificial atoms with the potential to be custom tailored to new functionality. In the past decade or so, these nanostructures have attracted significant experimental and theoretical attention in the field of nanoscience. The new and tunable optical and electrical properties of these artificial atoms have been proposed in a variety of different fields, for example in communication and computing systems, medical and quantum computing applications. Predictive and quantitative modeling and simulation of these structures can help to narrow down the vast design space to a range that is experimentally affordable and move this part of nanoscience to nano-Technology. Modeling of such quantum dots pose a formidable challenge to theoretical physicists because: (1) Strain originating from the lattice mismatch of the materials penetrates deep inside the buffer surrounding the quantum dots and require large scale (multi-million atom) simulations to correctly capture its effect on the electronic structure, (2) The interface roughness, the alloy randomness, and the atomistic granularity require the calculation of electronic structure at the atomistic scale. Most of the current or past theoretical calculations are based on continuum approach such as effective mass approximation or k.p modeling capturing either no or one of the above mentioned effects, thus missing some of the essential physics. The Objectives of this thesis are: (1) to model and simulate the experimental quantum dot topologies at the atomistic scale; (2) to theoretically explore the essential physics i.e. long range strain, linear and quadratic piezoelectricity, interband optical transition strengths, quantum confined

  9. The structural, electronic and optical properties of Au-ZnO interface structure from the first-principles calculation

    NASA Astrophysics Data System (ADS)

    Huo, Jin-Rong; Li, Lu; Cheng, Hai-Xia; Wang, Xiao-Xu; Zhang, Guo-Hua; Qian, Ping

    2018-03-01

    The interface structure, electronic and optical properties of Au-ZnO are studied using the first-principles calculation based on density functional theory (DFT). Given the interfacial distance, bonding configurations and terminated surface, we built the optimal interface structure and calculated the electronic and optical properties of the interface. The total density of states, partial electronic density of states, electric charge density and atomic populations (Mulliken) are also displayed. The results show that the electrons converge at O atoms at the interface, leading to a stronger binding of interfaces and thereby affecting the optical properties of interface structures. In addition, we present the binding energies of different interface structures. When the interface structure of Au-ZnO gets changed, furthermore, varying optical properties are exhibited.

  10. A Monte Carlo simulation code for calculating damage and particle transport in solids: The case for electron-bombarded solids for electron energies up to 900 MeV

    NASA Astrophysics Data System (ADS)

    Yan, Qiang; Shao, Lin

    2017-03-01

    Current popular Monte Carlo simulation codes for simulating electron bombardment in solids focus primarily on electron trajectories, instead of electron-induced displacements. Here we report a Monte Carol simulation code, DEEPER (damage creation and particle transport in matter), developed for calculating 3-D distributions of displacements produced by electrons of incident energies up to 900 MeV. Electron elastic scattering is calculated by using full-Mott cross sections for high accuracy, and primary-knock-on-atoms (PKAs)-induced damage cascades are modeled using ZBL potential. We compare and show large differences in 3-D distributions of displacements and electrons in electron-irradiated Fe. The distributions of total displacements are similar to that of PKAs at low electron energies. But they are substantially different for higher energy electrons due to the shifting of PKA energy spectra towards higher energies. The study is important to evaluate electron-induced radiation damage, for the applications using high flux electron beams to intentionally introduce defects and using an electron analysis beam for microstructural characterization of nuclear materials.

  11. Theoretical prediction of the electronic transport properties of the Al-Cu alloys based on the first-principle calculation and Boltzmann transport equation

    NASA Astrophysics Data System (ADS)

    Choi, Garam; Lee, Won Bo

    Metal alloys, especially Al-based, are commonly-used materials for various industrial applications. In this paper, the Al-Cu alloys with varying the Al-Cu ratio were investigated based on the first-principle calculation using density functional theory. And the electronic transport properties of the Al-Cu alloys were carried out using Boltzmann transport theory. From the results, the transport properties decrease with Cu-containing ratio at the temperature from moderate to high, but with non-linearity. It is inferred by various scattering effects from the calculation results with relaxation time approximation. For the Al-Cu alloy system, where it is hard to find the reliable experimental data for various alloys, it supports understanding and expectation for the thermal electrical properties from the theoretical prediction. Theoretical and computational soft matters laboratory.

  12. Electron impact cross-sections and cooling rates for methane. [in thermal balance of electrons in atmospheres and ionospheres of planets and satellites in outer solar system

    NASA Technical Reports Server (NTRS)

    Gan, L.; Cravens, T. E.

    1992-01-01

    Energy transfer between electrons and methane gas by collisional processes plays an important role in the thermal balance of electrons in the atmospheres and ionospheres of planets and satellites in the outer solar system. The literature is reviewed for electron impact cross-sections for methane in this paper. Energy transfer rates are calculated for elastic and inelastic processes using a Maxwellian electron distribution. Vibrational, rotational, and electronic excitation and ionization are included. Results are presented for a wide range of electron temperatures and neutral temperatures.

  13. Effect of age-dependent bone electron density on the calculated dose distribution from kilovoltage and megavoltage photon and electron radiotherapy in paediatric MRI-only treatment planning.

    PubMed

    Zeinali-Rafsanjani, B; Faghihi, R; Mosleh-Shirazi, M A; Saeedi-Moghadam, M; Jalli, R; Sina, S

    2018-01-01

    MRI-only treatment planning (TP) can be advantageous in paediatric radiotherapy. However, electron density extraction is necessary for dose calculation. Normally, after bone segmentation, a bulk density is assigned. However, the variation of bone bulk density in patients makes the creation of pseudo CTs challenging. This study aims to assess the effects of bone density variations in children on radiation attenuation and dose calculation for MRI-only TP. Bone contents of <15-year-old children were calculated, and substituted in the Oak Ridge National Laboratory paediatric phantoms. The percentage depth dose and beam profile of 150 kVp and 6 MV photon and 6 MeV electron beams were then calculated using Xcom, MCNPX (Monte Carlo N-particle version X) and ORLN phantoms. Using 150 kVp X-rays, the difference in attenuation coefficient was almost 5% between an 11-year-old child and a newborn, and ~8% between an adult and a newborn. With megavoltage radiation, the differences were smaller but still important. For an 18 MV photon beam, the difference of radiation attenuation between an 11-year-old child and a newborn was 4% and ~7.4% between an adult and a newborn. For 6 MeV electrons, dose differences were observed up to the 2 cm depth. The percentage depth dose difference between 1 and 10-year-olds was 18.5%, and between 10 and 15-year-olds was 24%. The results suggest that for MRI-only TP of photon- or electron-beam radiotherapy, the bone densities of each age group should be defined separately for accurate dose calculation. Advances in knowledge: This study highlights the need for more age-specific determination of bone electron density for accurate dose calculations in paediatric MRI-only radiotherapy TP.

  14. Curie temperature behavior in half-metallic ferromagnetic double perovskites within the electronic correlation picture

    NASA Astrophysics Data System (ADS)

    Estrada, F.; Guzmán, E. J.; Navarro, O.; Avignon, M.

    2018-05-01

    The half-metallic ferromagnetic compound Sr2FeMoO6 is considered a fundamental material to understand the role of electronic parameters controlling the half-metallic ground state and high Curie temperature in double perovskite. We present an electronic approach using the Green's function technique and the renormalization perturbation expansion method to study the thermodynamical properties of double perovskites. The model is based on a correlated electron picture with localized Fe spins and conduction electrons interacting with the local spins via a double-exchange-type mechanism. Electron correlations within the conduction band are also included in order to study the Curie temperature TC. Our results show an increases of TC by increasing the carrier density in La-doped Sr2FeMoO6 compounds in contrast to the case of uncorrelated itinerant electrons.

  15. Communication: On the calculation of time-dependent electron flux within the Born-Oppenheimer approximation: A flux-flux reflection principle

    NASA Astrophysics Data System (ADS)

    Albert, Julian; Hader, Kilian; Engel, Volker

    2017-12-01

    It is commonly assumed that the time-dependent electron flux calculated within the Born-Oppenheimer (BO) approximation vanishes. This is not necessarily true if the flux is directly determined from the continuity equation obeyed by the electron density. This finding is illustrated for a one-dimensional model of coupled electronic-nuclear dynamics. There, the BO flux is in perfect agreement with the one calculated from a solution of the time-dependent Schrödinger equation for the coupled motion. A reflection principle is derived where the nuclear BO flux is mapped onto the electronic flux.

  16. Heating power at the substrate, electron temperature, and electron density in 2.45 GHz low-pressure microwave plasma

    NASA Astrophysics Data System (ADS)

    Kais, A.; Lo, J.; Thérèse, L.; Guillot, Ph.

    2018-01-01

    To control the temperature during a plasma treatment, an understanding of the link between the plasma parameters and the fundamental process responsible for the heating is required. In this work, the power supplied by the plasma onto the surface of a glass substrate is measured using the calorimetric method. It has been shown that the powers deposited by ions and electrons, and their recombination at the surface are the main contributions to the heating power. Each contribution is estimated according to the theory commonly used in the literature. Using the corona balance, the Modified Boltzmann Plot (MBP) is employed to determine the electron temperature. A correlation between the power deposited by the plasma and the results of the MBP has been established. This correlation has been used to estimate the electron number density independent of the Langmuir probe in considered conditions.

  17. Structural, elastic, electronic and dynamical properties of OsB and ReB: Density functional calculations

    NASA Astrophysics Data System (ADS)

    Li, Yanling; Zeng, Zhi; Lin, Haiqing

    2010-06-01

    The structural, elastic, electronic and dynamical properties of ReB and OsB are investigated by first-principles calculations based on density functional theory. It turns out that ReB and OsB are metallic ultra-incompressible solids with small elastic anisotropy and high hardness. The change of c/ a ratio in OsB indicates that there is a structural phase transition at about 31 GPa. Phonon spectra calculations show that both OsB and ReB are stable dynamically and there are abnormal phonon dispersions along special directions in Brillouin zone. OsB and ReB do not show superconductivity due to very weak electron-phonon interactions in them.

  18. Seebeck coefficient of one electron

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Durrani, Zahid A. K., E-mail: z.durrani@imperial.ac.uk

    2014-03-07

    The Seebeck coefficient of one electron, driven thermally into a semiconductor single-electron box, is investigated theoretically. With a finite temperature difference ΔT between the source and charging island, a single electron can charge the island in equilibrium, directly generating a Seebeck effect. Seebeck coefficients for small and finite ΔT are calculated and a thermally driven Coulomb staircase is predicted. Single-electron Seebeck oscillations occur with increasing ΔT, as one electron at a time charges the box. A method is proposed for experimental verification of these effects.

  19. Determination of electron density and temperature in non-LTE plasmas from spectral lines of impurity ions

    NASA Technical Reports Server (NTRS)

    Kunc, Joseph A.

    1988-01-01

    A novel approach for calculating the populations of the excited Li-like ions C IV, N V, O VI, and Ne VIII is presented. The populations of the 2(2P), 3(2S), 3(2P), and 3(2D) electronic levels in these ions in optically thin plasmas with a broad range of electron density, N(e), and temperature, T(e), are determined from the collisional-radiative model by solving the system of rate equations for the production of excited ions; the equations are linear with respect to the excited ion populations, and the N(e) and T(e) are taken as independent variables. These populations are used to determine the ratios of line intensities for dipole allowed transitions between various energy levels. This approach can be applied to impurities other than the lithiumlike ions and is especially useful for diagnostics of systems where nonintrusive spectroscopic techniques must be used.

  20. Finite-temperature H behaviors in tungsten and molybdenum: first-principles total energy and vibration spectrum calculations

    NASA Astrophysics Data System (ADS)

    Liu, Yue-Lin; Ding, Fang; Luo, G.-N.; Chen, Chang-An

    2017-12-01

    We have carried out systematic first-principles total energy and vibration spectrum calculations to investigate the finite-temperature H dissolution behaviors in tungsten and molybdenum, which are considered promising candidates for the first wall in nuclear fusion reactors. The temperature effect is considered by the lattice expansion and phonon vibration. We demonstrate that the H Gibbs energy of formation in both tetrahedral and octahedral interstitial positions depends strongly on the temperature. The H Gibbs energy of formation under one atmosphere of pressure increases significantly with increasing temperature. The phonon vibration contribution plays a decisive role in the H Gibbs energy of formation with the increasing temperature. Using the predicted H Gibbs energy of formation, our calculated H concentrations in both metals are about one or two orders of magnitude lower than the experimental data at temperature range from 900 to 2400 K. Such a discrepancy can be reasonably explained by the defect-capturing effect.

  1. Cross sections for electron scattering from furan molecules: Measurements and calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Szmytkowski, Czeslaw; Mozejko, Pawel; Ptasinska-Denga, Elzbieta

    Electron-scattering cross sections have been determined for the furan (C{sub 4}H{sub 4}O) molecule, both experimentally and theoretically. An absolute total cross section (TCS) has been measured over energies from 0.6 to 400 eV using a linear electron-transmission method. The TCS energy function is dominated with a very broad enhancement, between 1.2 and 9 eV; on the low-energy side, some resonant structures are visible. Integral elastic (ECS) and ionization (ICS) cross sections have been also calculated up to 4 keV in the additivity rule approximation and the binary-encounter-Bethe approach, respectively. Their sum, ECS+ICS, is in a very good agreement with themore » measured TCS above 70 eV.« less

  2. First principles electron-correlated calculations of optical absorption in magnesium clusters★

    NASA Astrophysics Data System (ADS)

    Shinde, Ravindra; Shukla, Alok

    2017-11-01

    In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mgn (n = 2-5), corresponding to valence transitions. Geometry optimization of several low-lying isomers of each cluster was carried out using coupled-cluster singles doubles (CCSD) approach, and these geometries were subsequently employed to perform ground and excited state calculations using either the full-CI (FCI) or the multi-reference singles-doubles configuration interaction (MRSDCI) approach, within the frozen-core approximation. Our calculated photoabsorption spectrum of magnesium dimer (Mg2) is in excellent agreement with the experiments both for peak positions, and intensities. Owing to the sufficiently inclusive electron-correlation effects, these results can serve as benchmarks against which future experiments, as well as calculations performed using other theoretical approaches, can be tested. Supplementary material in the form of one pdf fille available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80356-6.

  3. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tohme, Samir N.; Korek, Mahmoud, E-mail: mahmoud.korek@bau.edu.lb, E-mail: fkorek@yahoo.com; Awad, Ramadan

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, themore » rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.« less

  4. Precision calculation of the lowest 1S resonance in e-H scattering. [electron-hydrogen scattering

    NASA Technical Reports Server (NTRS)

    Ho, Y. K.; Bhatia, A. K.; Temkin, A.

    1977-01-01

    The position and width of the lowest resonance in electron-hydrogen scattering have been calculated using a Hylleraas correlation function with up to 95 terms in the optical potential formalism. The results should be useful as calibration points for experimental electron scattering purposes. A formula relating the conventional (Breit-Wigner) width with the Feschbach formalism is derived.

  5. Temperature dependence of the hydrated electron's excited-state relaxation. I. Simulation predictions of resonance Raman and pump-probe transient absorption spectra of cavity and non-cavity models

    NASA Astrophysics Data System (ADS)

    Zho, Chen-Chen; Farr, Erik P.; Glover, William J.; Schwartz, Benjamin J.

    2017-08-01

    reveal stimulated emission from the excited state with an amplitude and lifetime that decreases with increasing temperature, a result in contrast to the lack of stimulated emission predicted by the cavity model but in good agreement with the non-cavity model. Overall, until ab initio calculations describing the non-adiabatic excited-state dynamics of an excess electron with hundreds of water molecules at a variety of temperatures become computationally feasible, the simulations presented here provide a definitive route for connecting the predictions of cavity and non-cavity models of the hydrated electron with future experiments.

  6. Accuracy of Hartree-Fock wave functions for electron-H/sub 2/ scattering calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Feldt, A.N.

    1988-05-01

    Recent papers on electron-N/sub 2/ scattering by Rumble, Stevens, and Truhlar (J. Phys. B 17, 3151 (1984)) and Weatherford, Brown, and Temkin (Phys. Rev. A 35, 4561 (1987)) have suggested that Hartree-Fock (HF) wave functions may not be accurate for calculating potentials for use in studying electron-molecule collisions. A comparison of results for electron-H/sub 2/ scattering using both correlated and HF wave functions is presented. It is found that for both elastic and inelastic collisions and for all energies considered (up to 10 eV) the HF wave functions yield results in excellent agreement with those obtained from the more accuratemore » wave functions.« less

  7. Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells

    NASA Astrophysics Data System (ADS)

    Lloyd-Williams, Jonathan; Monserrat, Bartomeu

    Quantities derived from electron-phonon coupling matrix elements require a fine sampling of the vibrational Brillouin zone. Converged results are typically not obtainable using the direct method, in which a perturbation is frozen into the system and the total energy derivatives are calculated using a finite difference approach, because the size of simulation cell needed is prohibitively large. We show that it is possible to determine the response of a periodic system to a perturbation characterized by a wave vector with reduced fractional coordinates (m1 /n1 ,m2 /n2 ,m3 /n3) using a supercell containing a number of primitive cells equal to the least common multiple of n1, n2, and n3. This is accomplished by utilizing supercell matrices containing nonzero off-diagonal elements. We present the results of electron-phonon coupling calculations using the direct method to sample the vibrational Brillouin zone with grids of unprecedented size for a range of systems, including the canonical example of diamond. We also demonstrate that the use of nondiagonal supercells reduces by over an order of magnitude the computational cost of obtaining converged vibrational densities of states and phonon dispersion curves. J.L.-W. is supported by the Engineering and Physical Sciences Research Council (EPSRC). B.M. is supported by Robinson College, Cambridge, and the Cambridge Philosophical Society. This work was supported by EPSRC Grants EP/J017639/1 and EP/K013564/1.

  8. A new algorithm to handle finite nuclear mass effects in electronic calculations: the ISOTOPE program.

    PubMed

    Gonçalves, Cristina P; Mohallem, José R

    2004-11-15

    We report the development of a simple algorithm to modify quantum chemistry codes based on the LCAO procedure, to account for the isotope problem in electronic structure calculations. No extra computations are required compared to standard Born-Oppenheimer calculations. An upgrade of the Gamess package called ISOTOPE is presented, and its applicability is demonstrated in some examples.

  9. A parallel orbital-updating based plane-wave basis method for electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui

    2017-11-01

    Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

  10. Low-temperature electronic transport in one-dimensional hybrid systems: Metal cluster embedded carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Soldano, Caterina

    The investigation of the electronic and magnetotransport properties at low temperature in individual MWNT with embedded clusters are here presented. The majority of studies of transport in MWNT reported in literature has been carried out on arc-discharge grown tubes, generally considered "clean" and defect-free. In this project, individual MWNT grown in alumina template are used; these tubes are highly disordered compared for example to arc-discharge ones, conditions that dramatically will impact the charge transport. As-fabricated devices are in general highly resistive. A large decrease in the value of the device resistance can be achieved through a controlled and fast high-bias sweep method (HBT) across the sample. Scanning electron microscopy analysis shows that this method induces a metal (platinum) decoration of the MWNT surface as a consequence of the large amount of Joule heating developed during the sweep. Temperature dependence study (5temperature for all investigated devices. Large value of power law exponents are found for the conductance in all pristine devices, suggesting that the transport mechanism takes place through tunneling between adjacent graphene flakes. Platinum-decorated devices show a Luttinger liquid behavior in the high temperature regime and a large suppression of the conductance at low temperature due to e-e interactions. Transport properties are studied in light of a recently proposed model for disordered multi-channel quantum wires. DFT calculations show that the enhancement in conductance can be explained in term of enhanced density of states around the Fermi energy due to presence of platinum on the wall. Magneto-transport measurements carried out up to a value of magnetic field up to |5|T show a clear dependence from the energy (i.e. applied bias). A nearly symmetric and monotonically increasing positive magneto-conductance is observed in the

  11. Temperature, illumination, and fluence dependence of current and voltage in electron irradiated solar cells

    NASA Technical Reports Server (NTRS)

    Faith, T. J.; Obenschain, A. F.

    1974-01-01

    Empirical equations have been derived from measurements of solar cell photovoltaic characteristics relating light-generated current and open circuit voltage to cell temperature, intensity of illumination and 1-MeV electron fluence. Both 2-ohm-cm and 10-ohm-cm cells were tested over the temperature range from 120 to 470 K, the illumination intensity range from 5 to 1830 mW/sq cm, and the electron fluence range from 1 x 10 to the 13th to 1 x 10 to the 16th electrons/sq cm. The normalized temperature coefficient of the light generated current varies as the 0.18 power of the fluence for temperatures above approximately 273 K and is independent of fluence at lower temperatures. At 140 mW/sq cm, a power law expression was derived which shows that the light-generated current decreases at a rate proportional to the 0.153 power of the fluence for both resistivities. The coefficient of the expression is larger for 2-ohm-cm cells; consequently, the advantage for 10-ohm-cm cells increased with increasing fluence.

  12. SU-F-T-74: Experimental Validation of Monaco Electron Monte Carlo Dose Calculation for Small Fields

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Varadhan; Way, S; Arentsen, L

    2016-06-15

    Purpose: To verify experimentally the accuracy of Monaco (Elekta) electron Monte Carlo (eMC) algorithm to calculate small field size depth doses, monitor units and isodose distributions. Methods: Beam modeling of eMC algorithm was performed for electron energies of 6, 9, 12 15 and 18 Mev for a Elekta Infinity Linac and all available ( 6, 10, 14 20 and 25 cone) applicator sizes. Electron cutouts of incrementally smaller field sizes (20, 40, 60 and 80% blocked from open cone) were fabricated. Dose calculation was performed using a grid size smaller than one-tenth of the R{sub 80–20} electron distal falloff distancemore » and number of particle histories was set at 500,000 per cm{sup 2}. Percent depth dose scans and beam profiles at dmax, d{sub 90} and d{sub 80} depths were measured for each cutout and energy with Wellhoffer (IBA) Blue Phantom{sup 2} scanning system and compared against eMC calculated doses. Results: The measured dose and output factors of incrementally reduced cutout sizes (to 3cm diameter) agreed with eMC calculated doses within ± 2.5%. The profile comparisons at dmax, d{sub 90} and d{sub 80} depths and percent depth doses at reduced field sizes agreed within 2.5% or 2mm. Conclusion: Our results indicate that the Monaco eMC algorithm can accurately predict depth doses, isodose distributions, and monitor units in homogeneous water phantom for field sizes as small as 3.0 cm diameter for energies in the 6 to 18 MeV range at 100 cm SSD. Consequently, the old rule of thumb to approximate limiting cutout size for an electron field determined by the lateral scatter equilibrium (E (MeV)/2.5 in centimeters of water) does not apply to Monaco eMC algorithm.« less

  13. Temperature relaxation in supernova remnants, revisited

    NASA Technical Reports Server (NTRS)

    Itoh, H.

    1984-01-01

    Some supernova remnants are expanding into a partially neutral medium. The neutral atoms which are engulfed by the fast blast shock are collisionally ionized to eject low-energy secondary electrons. Calculations are conducted of the temperature relaxation through Coulomb collisions among the secondary electrons, the shocked electrons, and the ions, assuming that the three species have Maxwellian velocity distributions. The results are applied to a self-similar blast wave. If the efficiency of collisionless electron heating at the shock front is high in young remnants such as Tycho, the secondary electrons may be much cooler than both the shocked electrons and the ions. In this case, the emergent X-ray continuum spectrum will have a two-temperature, or a power-law, appearance. This effect may have been observed in the bright rim of the remnant of SN 1006.

  14. Temperature Histories of Structural Steel Laser and Hybrid Laser-GMA Welds Calculated Using Multiple Constraints

    DTIC Science & Technology

    2015-12-10

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--15-9665 Temperature Histories of Structural Steel Laser and Hybrid Laser-GMA Welds ...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Temperature Histories of Structural Steel Laser and Hybrid Laser-GMA Welds Calculated Using Multiple...structures. These analyses provide parametric representations of weld temperature histories that can be adopted as input data to various types of

  15. Temperature dependence of electron impact ionization coefficient in bulk silicon

    NASA Astrophysics Data System (ADS)

    Ahmed, Mowfaq Jalil

    2017-09-01

    This work exhibits a modified procedure to compute the electron impact ionization coefficient of silicon for temperatures between 77 and 800K and electric fields ranging from 70 to 400 kV/cm. The ionization coefficients are computed from the electron momentum distribution function through solving the Boltzmann transport equation (BTE). The arrangement is acquired by joining Legendre polynomial extension with BTE. The resulting BTE is solved by differences-differential method using MATLAB®. Six (X) equivalent ellipsoidal and non-parabolic valleys of the conduction band of silicon are taken into account. Concerning the scattering mechanisms, the interval acoustic scattering, non-polar optical scattering and II scattering are taken into consideration. This investigation showed that the ionization coefficients decrease with increasing temperature. The overall results are in good agreement with previous experimental and theoretical reported data predominantly at high electric fields.

  16. Hot electron energy relaxation in lattice-matched InAlN/AlN/GaN heterostructures: The sum rules for electron-phonon interactions and hot-phonon effect

    NASA Astrophysics Data System (ADS)

    Zhang, J.-Z.; Dyson, A.; Ridley, B. K.

    2015-01-01

    Using the dielectric continuum (DC) and three-dimensional phonon (3DP) models, energy relaxation (ER) of the hot electrons in the quasi-two-dimensional channel of lattice-matched InAlN/AlN/GaN heterostructures is studied theoretically, taking into account non-equilibrium polar optical phonons, electron degeneracy, and screening from the mobile electrons. The electron power dissipation (PD) and ER time due to both half-space and interface phonons are calculated as functions of the electron temperature Te using a variety of phonon lifetime values from experiment, and then compared with those evaluated by the 3DP model. Thereby, particular attention is paid to examination of the 3DP model to use for the hot-electron relaxation study. The 3DP model yields very close results to the DC model: With no hot phonons or screening, the power loss calculated from the 3DP model is 5% smaller than the DC power dissipation, whereas slightly larger 3DP power loss (by less than 4% with a phonon lifetime from 0.1 to 1 ps) is obtained throughout the electron temperature range from room temperature to 2500 K after including both the hot-phonon effect (HPE) and screening. Very close results are obtained also for ER time with the two phonon models (within a 5% of deviation). However, the 3DP model is found to underestimate the HPE by 9%. The Mori-Ando sum rule is restored by which it is proved that the PD values obtained from the DC and 3DP models are in general different in the spontaneous phonon emission process, except when scattering with interface phonons is sufficiently weak, or when the degenerate modes condition is imposed, which is also consistent with Register's scattering rate sum rule. The discrepancy between the DC and 3DP results is found to be caused by how much the high-energy interface phonons contribute to the ER: their contribution is enhanced in the spontaneous emission process but is dramatically reduced after including the HPE. Our calculation with both phonon

  17. Self-energy matrices for electron transport calculations within the real-space finite-difference formalism

    NASA Astrophysics Data System (ADS)

    Tsukamoto, Shigeru; Ono, Tomoya; Hirose, Kikuji; Blügel, Stefan

    2017-03-01

    The self-energy term used in transport calculations, which describes the coupling between electrode and transition regions, is able to be evaluated only from a limited number of the propagating and evanescent waves of a bulk electrode. This obviously contributes toward the reduction of the computational expenses in transport calculations. In this paper, we present a mathematical formula for reducing the computational expenses further without using any approximation and without losing accuracy. So far, the self-energy term has been handled as a matrix with the same dimension as the Hamiltonian submatrix representing the interaction between an electrode and a transition region. In this work, through the singular-value decomposition of the submatrix, the self-energy matrix is handled as a smaller matrix, whose dimension is the rank number of the Hamiltonian submatrix. This procedure is practical in the case of using the pseudopotentials in a separable form, and the computational expenses for determining the self-energy matrix are reduced by 90% when employing a code based on the real-space finite-difference formalism and projector-augmented wave method. In addition, this technique is applicable to the transport calculations using atomic or localized basis sets. Adopting the self-energy matrices obtained from this procedure, we present the calculation of the electron transport properties of C20 molecular junctions. The application demonstrates that the electron transmissions are sensitive to the orientation of the molecule with respect to the electrode surface. In addition, channel decomposition of the scattering wave functions reveals that some unoccupied C20 molecular orbitals mainly contribute to the electron conduction through the molecular junction.

  18. Knight-shift anomalies in heavy-electron materials

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kim, E.; Cox, D.L.

    1998-08-01

    We have studied the Knight shift K({rvec r},T) and magnetic susceptibility {chi}(T) of heavy-electron materials, modeled by the infinite-U Anderson model with the noncrossing approximation method. A systematic study of K({rvec r},T) and {chi}(T) for different Kondo temperatures T{sub 0} (which depends on the hybridization width {Gamma}) shows a low-temperature anomaly (nonlinear relation between K and {chi}) which increases as the Kondo temperature T{sub 0} and distance r increase. We carried out an incoherent lattice sum by adding the K({rvec r}) of a few hundred shells of rare-earth atoms around a nucleus and compare the numerically calculated results with themore » experimental results. For CeSn{sub 3}, which is a concentrated heavy-electron material, both the {sup 119}Sn NMR Knight shift and positive muon Knight shift are studied. Also, lattice coherence effects by conduction-electron scattering at every rare-earth site are included using the average-T-matrix approximation. The calculated magnetic susceptibility and {sup 119}Sn NMR Knight shift show excellent agreement with experimental results for both incoherent and coherent calculations. The positive muon Knight shifts are calculated for both possible positions of muon (center of the cubic unit cell and middle of Ce-Ce bond axis). Our numerical results show a low-temperature anomaly for the muons of the correct magnitude but we can only find agreement with experiment if we take a weighted average of the two sites in a calculation with lattice coherence present. For YbCuAl, the measured {sup 27}Al NMR Knight shift shows an anomaly with opposite sign to the CeSn{sub 3} compound. Our calculations agree very well with the experiments. For the proposed quadrupolar Kondo alloy Y{sub 0.8}U{sub 0.2}Pd{sub 3}, our {sup 89}Y NMR Knight-shift calculation do not show the observed Knight-shift anomaly. {copyright} {ital 1998} {ital The American Physical Society}« less

  19. Theoretical calculation of CH3F/N2-broadening coefficients and their temperature dependence

    NASA Astrophysics Data System (ADS)

    Jellali, C.; Maaroufi, N.; Aroui, H.

    2018-07-01

    Using Robert and Bonamy formalism (with parabolic and exact trajectories) based on the semi-classical impact theory, N2-broadening coefficients of methyl fluoride CH3F were calculated for transitions belonging to the PP-, PQ-, PR-, RP-, RQ- and RR- sub-branches of the ν6 perpendicular band near 8.5 μm. The calculations showed the predominance of the dipole-quadruple interaction. The J and K rotational quantum numbers dependencies of the computed coefficients that are consistent with previous measurements were clearly observed in this study. For a fixed value of J, we noticed a decrease in the broadening coefficients, which was more significant at lower J values. In order to deduce the temperature exponent, the N2-broadening coefficients of CH3F were calculated at various temperatures of atmospheric interest between 183 and 296 K with J ≤ 60 and K ≤ 10. These exponents were, in general, J-dependent and K-independent, except for K close to J.

  20. Winter nighttime ion temperatures and energetic electrons from OGO 6 plasma measurements

    NASA Technical Reports Server (NTRS)

    Sanatani, S.; Breig, E. L.

    1981-01-01

    In the reported investigation, ion temperature and suprathermal electron flux data were acquired with the retarding potential analyzer on board the OGO 6 satellite when it was in solar eclipse. Attention is given to measurements in the 400- to 800-km height interval between midnight and predawn in the northern winter nonpolar ionosphere. Statistical analysis of data recorded during a 1 month time span permits a decoupling of horizontal and altitude effects. A distinct longitudinal variation is observed for ion temperature above 500 km, with a significant relative enhancement over the western North Atlantic. Altitude distributions of ion temperature are compatible with Millstone Hill profiles within the common region of this enhancement. Large fluxes of energetic electrons are observed and extend to much lower geomagnetic latitudes in the same longitude sector.

  1. Observation of Flat Electron Temperature Profiles in the Lithium Tokamak Experiment

    DOE PAGES

    Boyle, D. P.; Majeski, R.; Schmitt, J. C.; ...

    2017-07-05

    It has been predicted for over a decade that low-recycling plasma-facing components in fusion devices would allow high edge temperatures and flat or nearly flat temperature profiles. In recent experiments with lithium wall coatings in the Lithium Tokamak Experiment (LTX), a hot edge ( > 200 eV ) and flat electron temperature profiles have been measured following the termination of external fueling. In this work, reduced recycling was demonstrated by retention of ~ 60% of the injected hydrogen in the walls following the discharge. Electron energy confinement followed typical Ohmic confinement scaling during fueling, but did not decrease with densitymore » after fueling terminated, ultimately exceeding the scaling by ~ 200% . Lastly, achievement of the low-recycling, hot edge regime has been an important goal of LTX and lithium plasma-facing component research in general, as it has potentially significant implications for the operation, design, and cost of fusion devices.« less

  2. Observation of Flat Electron Temperature Profiles in the Lithium Tokamak Experiment

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Boyle, D. P.; Majeski, R.; Schmitt, J. C.

    It has been predicted for over a decade that low-recycling plasma-facing components in fusion devices would allow high edge temperatures and flat or nearly flat temperature profiles. In recent experiments with lithium wall coatings in the Lithium Tokamak Experiment (LTX), a hot edge ( > 200 eV ) and flat electron temperature profiles have been measured following the termination of external fueling. In this work, reduced recycling was demonstrated by retention of ~ 60% of the injected hydrogen in the walls following the discharge. Electron energy confinement followed typical Ohmic confinement scaling during fueling, but did not decrease with densitymore » after fueling terminated, ultimately exceeding the scaling by ~ 200% . Lastly, achievement of the low-recycling, hot edge regime has been an important goal of LTX and lithium plasma-facing component research in general, as it has potentially significant implications for the operation, design, and cost of fusion devices.« less

  3. Improving temperature monitoring in the vaccine cold chain at the periphery: an intervention study using a 30-day electronic refrigerator temperature logger (Fridge-tag).

    PubMed

    Kartoğlu, Umit; Nelaj, Erida; Maire, Denis

    2010-05-28

    This intervention study was conducted in Albania to establish the superiority of the Fridge-tag (30-day electronic refrigerator temperature logger) against thermometers. Intervention sites used Fridge-tag and a modified temperature control record sheet, while control sites continued with their routine operation with thermometers. All refrigerators in both groups were equipped with downloadable electronic data loggers to record temperatures for reference. Focus group sessions were conducted with involved staff to discuss temperature monitoring, Fridge-tag use and its user-friendliness. Significant discrepancies were observed between thermometer readings and the electronic data loggers in control sites, while all alarms from Fridge-tag were confirmed in the intervention group. Thermometers are not sufficient to monitor temperatures in refrigerators since they miss the great majority of low and high alarms. Fridge-tag has proven to be an effective tool in providing health workers with the information they need to take the necessary actions when there are refrigerator temperature variations. (c) 2010 Elsevier Ltd. All rights reserved.

  4. Monte Carlo method for calculating the radiation skyshine produced by electron accelerators

    NASA Astrophysics Data System (ADS)

    Kong, Chaocheng; Li, Quanfeng; Chen, Huaibi; Du, Taibin; Cheng, Cheng; Tang, Chuanxiang; Zhu, Li; Zhang, Hui; Pei, Zhigang; Ming, Shenjin

    2005-06-01

    Using the MCNP4C Monte Carlo code, the X-ray skyshine produced by 9 MeV, 15 MeV and 21 MeV electron linear accelerators were calculated respectively with a new two-step method combined with the split and roulette variance reduction technique. Results of the Monte Carlo simulation, the empirical formulas used for skyshine calculation and the dose measurements were analyzed and compared. In conclusion, the skyshine dose measurements agreed reasonably with the results computed by the Monte Carlo method, but deviated from computational results given by empirical formulas. The effect on skyshine dose caused by different structures of accelerator head is also discussed in this paper.

  5. Validations of calibration-free measurements of electron temperature using double-pass Thomson scattering diagnostics from theoretical and experimental aspects

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tojo, H., E-mail: tojo.hiroshi@qst.go.jp; Hiratsuka, J.; Yatsuka, E.

    2016-09-15

    This paper evaluates the accuracy of electron temperature measurements and relative transmissivities of double-pass Thomson scattering diagnostics. The electron temperature (T{sub e}) is obtained from the ratio of signals from a double-pass scattering system, then relative transmissivities are calculated from the measured T{sub e} and intensity of the signals. How accurate the values are depends on the electron temperature (T{sub e}) and scattering angle (θ), and therefore the accuracy of the values was evaluated experimentally using the Large Helical Device (LHD) and the Tokyo spherical tokamak-2 (TST-2). Analyzing the data from the TST-2 indicates that a high T{sub e} andmore » a large scattering angle (θ) yield accurate values. Indeed, the errors for scattering angle θ = 135° are approximately half of those for θ = 115°. The method of determining the T{sub e} in a wide T{sub e} range spanning over two orders of magnitude (0.01–1.5 keV) was validated using the experimental results of the LHD and TST-2. A simple method to provide relative transmissivities, which include inputs from collection optics, vacuum window, optical fibers, and polychromators, is also presented. The relative errors were less than approximately 10%. Numerical simulations also indicate that the T{sub e} measurements are valid under harsh radiation conditions. This method to obtain T{sub e} can be considered for the design of Thomson scattering systems where there is high-performance plasma that generates harsh radiation environments.« less

  6. Ab initio calculation of the ion feature in x-ray Thomson scattering.

    PubMed

    Plagemann, Kai-Uwe; Rüter, Hannes R; Bornath, Thomas; Shihab, Mohammed; Desjarlais, Michael P; Fortmann, Carsten; Glenzer, Siegfried H; Redmer, Ronald

    2015-07-01

    The spectrum of x-ray Thomson scattering is proportional to the dynamic structure factor. An important contribution is the ion feature which describes elastic scattering of x rays off electrons. We apply an ab initio method for the calculation of the form factor of bound electrons, the slope of the screening cloud of free electrons, and the ion-ion structure factor in warm dense beryllium. With the presented method we can calculate the ion feature from first principles. These results will facilitate a better understanding of x-ray scattering in warm dense matter and an accurate measurement of ion temperatures which would allow determining nonequilibrium conditions, e.g., along shock propagation.

  7. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, elect