Temperature dependence of the symmetry energy and neutron skins in Ni, Sn, and Pb isotopic chains

NASA Astrophysics Data System (ADS)

Antonov, A. N.; Kadrev, D. N.; Gaidarov, M. K.; Sarriguren, P.; de Guerra, E. Moya

2017-02-01

The temperature dependence of the symmetry energy for isotopic chains of even-even Ni, Sn, and Pb nuclei is investigated in the framework of the local density approximation (LDA). The Skyrme energy density functional with two Skyrme-class effective interactions, SkM* and SLy4, is used in the calculations. The temperature-dependent proton and neutron densities are calculated through the hfbtho code that solves the nuclear Skyrme-Hartree-Fock-Bogoliubov problem by using the cylindrical transformed deformed harmonic-oscillator basis. In addition, two other density distributions of 208Pb, namely the Fermi-type density determined within the extended Thomas-Fermi (TF) method and symmetrized-Fermi local density obtained within the rigorous density functional approach, are used. The kinetic energy densities are calculated either by the hfbtho code or, for a comparison, by the extended TF method up to second order in temperature (with T2 term). Alternative ways to calculate the symmetry energy coefficient within the LDA are proposed. The results for the thermal evolution of the symmetry energy coefficient in the interval T =0 -4 MeV show that its values decrease with temperature. The temperature dependence of the neutron and proton root-mean-square radii and corresponding neutron skin thickness is also investigated, showing that the effect of temperature leads mainly to a substantial increase of the neutron radii and skins, especially in the more neutron-rich nuclei, a feature that may have consequences on astrophysical processes and neutron stars.

Electrical Conductivity of HgTe at High Temperatures

NASA Technical Reports Server (NTRS)

Li, C.; Lehoczky, S. L.; Su, C.-H.; Scripa, R. N.

2004-01-01

The electrical conductivity of HgTe was measured using a rotating magnetic field method from 300 K to the melting point (943 K). A microscopic theory for electrical conduction was used to calculate the expected temperature dependence of the HgTe conductivity. A comparison between the measured and calculated conductivities was used to obtain the estimates of the temperature dependence of Gamma(sub 6)-Gamma(sub 8) energy gap from 300 K to 943 K. The estimated temperature coefficient for the energy gap was comparable to the previous results at lower temperatures (less than or equal to 300 K). A rapid increase in the conductivity just above 300 K and a subsequent decrease at 500 K is attributed to band crossover effects. This paper describes the experimental approach and some of the theoretical calculation details.

Theoretical studies of dissociative recombination

NASA Technical Reports Server (NTRS)

Guberman, S. L.

1985-01-01

The calculation of dissociative recombination rates and cross sections over a wide temperature range by theoretical quantum chemical techniques is described. Model calculations on electron capture by diatomic ions are reported which illustrate the dependence of the rates and cross sections on electron energy, electron temperature, and vibrational temperature for three model crossings of neutral and ionic potential curves. It is shown that cross sections for recombination to the lowest vibrational level of the ion can vary by several orders of magnitude depending upon the position of the neutral and ionic potential curve crossing within the turning points of the v = 1 vibrational level. A new approach for calculating electron capture widths is reported. Ab initio calculations are described for recombination of O2(+) leading to excited O atoms.

Temperature-dependent elastic stiffness constants of α- and θ-Al2O3 from first-principles calculations

NASA Astrophysics Data System (ADS)

Shang, Shun-Li; Zhang, Hui; Wang, Yi; Liu, Zi-Kui

2010-09-01

Temperature-dependent elastic stiffness constants (cijs), including both the isothermal and isoentropic ones, have been predicted for rhombohedral α-Al2O3 and monoclinic θ-Al2O3 in terms of a quasistatic approach, i.e., a combination of volume-dependent cijs determined by a first-principles strain versus stress method and direction-dependent thermal expansions obtained by first-principles phonon calculations. A good agreement is observed between the predictions and the available experiments for α-Al2O3, especially for the off-diagonal elastic constants. In addition, the temperature-dependent cijs predicted herein, in particular the ones for metastable θ-Al2O3, enable the stress analysis at elevated temperatures in thermally grown oxides containing α- and θ-Al2O3, which are crucial to understand the failure of thermal barrier coatings in gas-turbine engines.

Temperature-dependent magnetostriction as the key factor for martensite reorientation in magnetic field

NASA Astrophysics Data System (ADS)

L'vov, Victor A.; Kosogor, Anna

2016-09-01

The magnetic field application leads to spatially inhomogeneous magnetostriction of twinned ferromagnetic martensite. When the increasing field and magnetostrictive strain reach certain threshold values, the motion of twin boundaries and magnetically induced reorientation (MIR) of twinned martensite start. The MIR leads to giant magnetically induced deformation of twinned martensite. In the present article, the threshold field (TF) and temperature range of observability of MIR were calculated for the Ni-Mn-Ga martensite assuming that the threshold strain (TS) is temperature-independent. The calculations show that if the TS is of the order of 10-4, the TF strongly depends on temperature and MIR can be observed only above the limiting temperature (~220 K). If the TS is of the order of 10-6, the TF weakly depends on temperature and MIR can be observed at extremely low temperatures. The obtained theoretical results are in agreement with available experimental data.

Influence of emissivity on behavior of metallic dust particles in plasmas

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

Tanaka, Y.; Smirnov, R. D.; Pigarov, A. Yu.

Influence of thermal radiation emissivity on the lifetime of a dust particle in plasmas is investigated for different fusion relevant metals (Li, Be, Mo, and W). The thermal radiation is one of main cooling mechanisms of the dust in plasmas especially for dust with evaporation temperature higher than 2500 K. In this paper, the temperature- and radius-dependent emissivity of dust particles is calculated using Mie theory and temperature-dependent optical constants for the above metallic materials. The lifetime of a dust particle in uniform plasmas is estimated with the calculated emissivity using the dust transport code DUSTT[A. Pigarov et al., Physicsmore » of Plasmas 12, 122508 (2005)], considering other dust cooling and destruction processes such as physical and chemical sputtering, melting and evaporation, electron emission etc. The use of temperature-dependent emissivity calculated with Mie theory provides a longer lifetime of the refractory metal dust particle compared with that obtained using conventional emissivity constants in the literature. The dynamics of heavy metal dust particles are also presented using the calculated emissivity in a tokamak plasma.« less

Charmonium dissociation in collisions with ϕ mesons in hadronic matter

NASA Astrophysics Data System (ADS)

Ji, Shi-Tao; Xu, Xiao-Ming

2017-02-01

The ϕ-charmonium dissociation reactions in hadronic matter are studied. Unpolarised cross sections for , or , , , or , , or and are calculated in the Born approximation, in the quark-interchange mechanism and with a temperature-dependent quark potential. The potential leads to remarkable temperature dependence of the cross sections. With the cross sections and the ϕ distribution function we calculate the dissociation rates of the charmonia in interactions with the ϕ meson in hadronic matter. The dependence of the rates on temperature and charmonium momentum is relevant to the influence of ϕ mesons on charmonium suppression. Supported by National Natural Science Foundation of China (11175111)

The electrical transport properties of liquid Rb using pseudopotential theory

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

Patel, A. B., E-mail: amit07patel@gmail.com; Bhatt, N. K., E-mail: amit07patel@gmail.com; Thakore, B. Y., E-mail: amit07patel@gmail.com

2014-04-24

Certain electric transport properties of liquid Rb are reported. The electrical resistivity is calculated by using the self-consistent approximation as suggested by Ferraz and March. The pseudopotential due to Hasegawa et al for full electron-ion interaction, which is valid for all electrons and contains the repulsive delta function due to achieve the necessary s-pseudisation was used for the calculation. Temperature dependence of structure factor is considered through temperature dependent potential parameter in the pair potential. Finally, thermo-electric power and thermal conductivity are obtained. The outcome of the present study is discussed in light of other such results, and confirms themore » applicability of pseudopotential at very high temperature via temperature dependent pair potential.« less

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.

Semi-empirical anzatz for Helmholtz free energy calculation: Thermal properties of silver along shock Hugoniot

NASA Astrophysics Data System (ADS)

Joshi, R. H.; Thakore, B. Y.; Bhatt, N. K.; Vyas, P. R.; Jani, A. R.

2018-02-01

A density functional theory along with electronic contribution is used to compute quasiharmonic total energy for silver, whereas explicit phonon anharmonic contribution is added through perturbative term in temperature. Within the Mie-Grüneisen approach, we propose a consistent computational scheme for calculating various thermophysical properties of a substance, in which the required Grüneisen parameter γth is calculated from the knowledge of binding energy. The present study demonstrates that no separate relation for volume dependence for γth is needed, and complete thermodynamics under simultaneous high-temperature and high-pressure condition can be derived in a consistent manner. We have calculated static and dynamic equation of states and some important thermodynamic properties along the shock Hugoniot. A careful examination of temperature dependence of Grüneisen parameter reveals the importance of temperature-effect on various thermal properties.

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.

Buoyancy Suppression in Gases at High Temperatures

NASA Technical Reports Server (NTRS)

Kuczmarski, Maria A.; Gokoglu, Suleyman A.

2005-01-01

The computational fluid dynamics code FLUENT was used to study Rayleigh instability at large temperature differences in a sealed gas-filled enclosure with a cold top surface and a heated bottom wall (Benard problem). Both steady state and transient calculations were performed. The results define the boundaries of instability in a system depending on the geometry, temperature and pressure. It is shown that regardless of how fast the bottom-wall temperature can be ramped up to minimize the time spent in the unstable region of fluid motion, the eventual stability of the system depends on the prevailing final pressure after steady state has been reached. Calculations also show that the final state of the system can be different depending on whether the result is obtained via a steady-state solution or is reached by transient calculations. Changes in the slope of the pressure-versus-time curve are found to be a very good indicator of changes in the flow patterns in the system.

Using the Ab Initio Molecular Dynamics Method for Simulating the Peculiarities in the Temperature Dependence of Liquid Bismuth Properties

NASA Astrophysics Data System (ADS)

Yuryev, A. A.; Gelchinski, B. R.; Vatolin, N. A.

2018-03-01

The specific features pertinent to the temperature dependence of the electronic and atomic properties of liquid bismuth that have been observed in experiments are investigated according to the ab initio molecular dynamics method using the SIESTA open software package. The density of electronic states, the radial distribution function of atoms, and the self-diffusion coefficient are calculated for the temperature range from the melting point equal to 545 K to 1500 K. The calculated data are in good agreement with the experimental data. It is found that the position of the first peak in the radial distribution function of atoms and the self-diffusion coefficient are characterized by a nonmonotonic dependence under the conditions of superheating by approximately 150 K above the melting temperature. In the authors' opinion, this dependence feature is attributed to a change in the liquid short-range order structure.

Ab-initio study of high temperature lattice dynamics of BCC zirconium (β-Zr) and uranium (γ-U)

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

Ghosh, Partha S., E-mail: parthasarathi13@gmail.com; Arya, A., E-mail: parthasarathi13@gmail.com; Dey, G. K., E-mail: parthasarathi13@gmail.com

2014-04-24

Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.

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.

Gradient corrections to the exchange-correlation free energy

DOE PAGES

Sjostrom, Travis; Daligault, Jerome

2014-10-07

We develop the first-order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite-temperature density functional calculations. Based on this, we propose and implement a simple temperature-dependent extension for functionals beyond the local density approximation. These finite-temperature functionals show improvement over zero-temperature functionals, as compared to path-integral Monte Carlo calculations for deuterium equations of state, and perform without computational cost increase compared to zero-temperature functionals and so should be used for finite-temperature calculations. Furthermore, while the present functionals are valid at all temperatures including zero, non-negligible difference with zero-temperature functionals begins at temperatures abovemore » 10 000 K.« less

Simulation study of temperature-dependent diffusion behaviors of Ag/Ag(001) at low substrate temperature

NASA Astrophysics Data System (ADS)

Cai, Danyun; Mo, Yunjie; Feng, Xiaofang; He, Yingyou; Jiang, Shaoji

2017-06-01

In this study, a model based on the First Principles calculations and Kinetic Monte Carlo simulation were established to study the growth characteristic of Ag thin film at low substrate temperature. On the basis of the interaction between the adatom and nearest-neighbor atoms, some simplifications and assumptions were made to categorize the diffusion behaviors of Ag adatoms on Ag(001). Then the barriers of all possible diffusion behaviors were calculated using the Climbing Image Nudged Elastic Band method (CI-NEB). Based on the Arrhenius formula, the morphology variation, which is attributed to the surface diffusion behaviors during the growth, was simulated with a temperature-dependent KMC model. With this model, a non-monotonic relation between the surface roughness and the substrate temperature (decreasing from 300 K to 100 K) were discovered. The analysis of the temperature dependence on diffusion behaviors presents a theoretical explanation of diffusion mechanism for the non-monotonic variation of roughness at low substrate temperature.

THERMODYNAMIC PROPERTIES OF MC (M = V, Nb, Ta): FIRST-PRINCIPLES CALCULATIONS

NASA Astrophysics Data System (ADS)

Cao, Yong; Zhu, Jingchuan; Liu, Yong; Long, Zhishen

2013-07-01

Through the quasi-harmonic Debye model, the pressure and temperature dependences of linear expansion coefficient, bulk modulus, Debye temperature and heat capacity have been investigated. The calculated thermodynamic properties were compared with experimental data and satisfactory agreement is reached.

Equation of state in 2 + 1 flavor QCD at high temperatures

DOE PAGES

Bazavov, A.; Petreczky, P.; Weber, J. H.

2018-01-31

We calculate the Equation of State at high temperatures in 2+1 flavor QCD using the highly improved staggered quark (HISQ) action. We study the lattice spacing dependence of the pressure at high temperatures using lattices with temporal extent N(tau) = 6, 8, 10 and 12 and perform continuum extrapolations. We also give a continuum estimate for the Equation of State up to temperatures T = 2 GeV, which are then compared with results of the weak-coupling calculations. We find a reasonably good agreement with the weak-coupling calculations at the highest temperatures.

Equation of state in 2 + 1 flavor QCD at high temperatures

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

Bazavov, A.; Petreczky, P.; Weber, J. H.

We calculate the Equation of State at high temperatures in 2+1 flavor QCD using the highly improved staggered quark (HISQ) action. We study the lattice spacing dependence of the pressure at high temperatures using lattices with temporal extent N(tau) = 6, 8, 10 and 12 and perform continuum extrapolations. We also give a continuum estimate for the Equation of State up to temperatures T = 2 GeV, which are then compared with results of the weak-coupling calculations. We find a reasonably good agreement with the weak-coupling calculations at the highest temperatures.

Application of the compensated arrhenius formalism to dielectric relaxation.

PubMed

Petrowsky, Matt; Frech, Roger

2009-12-17

The temperature dependence of the dielectric rate constant, defined as the reciprocal of the dielectric relaxation time, is examined for several groups of organic solvents. Early studies of linear alcohols using a simple Arrhenius equation found that the activation energy was dependent on the chain length of the alcohol. This paper re-examines the earlier data using a compensated Arrhenius formalism that assumes the presence of a temperature-dependent static dielectric constant in the exponential prefactor. Scaling temperature-dependent rate constants to isothermal rate constants so that the dielectric constant dependence is removed results in calculated energies of activation E(a) in which there is a small increase with chain length. These energies of activation are very similar to those calculated from ionic conductivity data using compensated Arrhenius formalism. This treatment is then extended to dielectic relaxation data for n-alkyl bromides, n-nitriles, and n-acetates. The exponential prefactor is determined by dividing the temperature-dependent rate constants by the Boltzmann term exp(-E(a)/RT). Plotting the prefactors versus the static dielectric constant places the data on a single master curve for each group of solvents.

Effects of a temperature-dependent rheology on large scale continental extension

NASA Technical Reports Server (NTRS)

Sonder, Leslie J.; England, Philip C.

1988-01-01

The effects of a temperature-dependent rheology on large-scale continental extension are investigated using a thin viscous sheet model. A vertically-averaged rheology is used that is consistent with laboratory experiments on power-law creep of olivine and that depends exponentially on temperature. Results of the calculations depend principally on two parameters: the Peclet number, which describes the relative rates of advection and diffusion of heat, and a dimensionless activation energy, which controls the temperature dependence of the rheology. At short times following the beginning of extension, deformation occurs with negligible change in temperature, so that only small changes in lithospheric strength occur due to attenuation of the lithosphere. However, after a certain critical time interval, thermal diffusion lowers temperatures in the lithosphere, strongly increasing lithospheric strength and slowing the rate of extension. This critical time depends principally on the Peclet number and is short compared with the thermal time constant of the lithosphere. The strength changes cause the locus of high extensional strain rates to shift with time from regions of high strain to regions of low strain. Results of the calculations are compared with observations from the Aegean, where maximum extensional strains are found in the south, near Crete, but maximum present-day strain rates are largest about 300 km further north.

Temperature dependence of the formation of sulfate aerosols in the stratosphere

NASA Technical Reports Server (NTRS)

Yue, G. K.; Deepak, A.

1982-01-01

Classical nucleation theory is used in calculations of the temperature dependence of the characteristics and nucleation rates of sulfate aerosols in the binary H2SO4-H2O vapor mixture, in order to assess the influence of temperature on the formation of sulfate aerosols in the stratosphere, and to explore the possibility of new particle formation through homogeneous nucleation processes at regions where temperature is as low as -75 C, rather than the often-assumed -50 or -55 C. Calculation results indicate that the number of particles formed at a lower temperature is larger by several orders of magnitude than at higher temperatures, when water and sulfuric acid vapor concentrations are kept constant, and that large quantities of ultrafine particles which cannot be detected by conventional methods may exist at low-temperature stratospheric regions.

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.

Temperature effects on quasi-isolated conjugated polymers as revealed by temperature-dependent optical spectra of 16-mer oligothiophene diluted in a sold matrix.

PubMed

Kanemoto, Katsuichi; Akai, Ichiro; Sugisaki, Mitsuru; Hashimoto, Hideki; Karasawa, Tsutomu; Negishi, Nobukazu; Aso, Yoshio

2009-06-21

Temperature dependences (4-300 K) of photoluminescence (PL) and absorption spectra of 16-mer oligothiophene (16 T) extremely diluted in polypropylene (PP) have been investigated in order to clarify temperature effects on quasi-isolated conjugated polymers. The PL and absorption spectra are found to blueshift with increasing temperature. The reason for the blueshift is discussed by comparing models based on the refractive index of the solvent (PP) and on the thermal conformational change of 16 T. The blueshift is concluded to result from the thermal conformational change. Time-resolved PL spectra show a redshift of PL band following photoexcitation (spectral migration). The amount of the migration is shown to increase with increasing temperature. The increased migration is concluded to be due to the thermal conformational change. The temperature dependence of the effective conjugation length (ECL) of 16 T is calculated for the absorption and PL transitions. The calculation suggests that ECL is reduced at room temperature to two-thirds of the intrinsic chain length. The activation energy of the conformational change is estimated to be 22.4 meV from the temperature dependence of ECL. We demonstrate that the steady-state PL spectra are well reproduced by simple Franck-Condon analyses using a single Huang-Ryes factor over a wide temperature range. The analyses reveal features of temperature dependence in important spectral parameters such as the Stokes shift, linewidth, and Huang-Ryes factor.

Quark–hadron phase structure, thermodynamics, and magnetization of QCD matter

NASA Astrophysics Data System (ADS)

Nasser Tawfik, Abdel; Magied Diab, Abdel; Hussein, M. T.

2018-05-01

The SU(3) Polyakov linear-sigma model (PLSM) is systematically implemented to characterize the quark-hadron phase structure and to determine various thermodynamic quantities and the magnetization of quantum chromodynamic (QCD) matter. Using mean-field approximation, the dependence of the chiral order parameter on a finite magnetic field is also calculated. Under a wide range of temperatures and magnetic field strengths, various thermodynamic quantities including trace anomaly, speed of sound squared, entropy density, and specific heat are presented, and some magnetic properties are described as well. Where available these results are compared to recent lattice QCD calculations. The temperature dependence of these quantities confirms our previous finding that the transition temperature is reduced with the increase in the magnetic field strength, i.e. QCD matter is characterized by an inverse magnetic catalysis. Furthermore, the temperature dependence of the magnetization showing that QCD matter has paramagnetic properties slightly below and far above the pseudo-critical temperature is confirmed as well. The excellent agreement with recent lattice calculations proves that our QCD-like approach (PLSM) seems to possess the correct degrees of freedom in both the hadronic and partonic phases and describes well the dynamics deriving confined hadrons to deconfined quark-gluon plasma.

Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging.

PubMed

Mort, Brendan C; Autschbach, Jochen

2006-08-09

Vibrational corrections (zero-point and temperature dependent) of the H-D spin-spin coupling constant J(HD) for six transition metal hydride and dihydrogen complexes have been computed from a vibrational average of J(HD) as a function of temperature. Effective (vibrationally averaged) H-D distances have also been determined. The very strong temperature dependence of J(HD) for one of the complexes, [Ir(dmpm)Cp*H2]2 + (dmpm = bis(dimethylphosphino)methane) can be modeled simply by the Boltzmann average of the zero-point vibrationally averaged JHD of two isomers. For this complex and four others, the vibrational corrections to JHD are shown to be highly significant and lead to improved agreement between theory and experiment in most cases. The zero-point vibrational correction is important for all complexes. Depending on the shape of the potential energy and J-coupling surfaces, for some of the complexes higher vibrationally excited states can also contribute to the vibrational corrections at temperatures above 0 K and lead to a temperature dependence. We identify different classes of complexes where a significant temperature dependence of J(HD) may or may not occur for different reasons. A method is outlined by which the temperature dependence of the HD spin-spin coupling constant can be determined with standard quantum chemistry software. Comparisons are made with experimental data and previously calculated values where applicable. We also discuss an example where a low-order expansion around the minimum of a complicated potential energy surface appears not to be sufficient for reproducing the experimentally observed temperature dependence.

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.

Photodissociation in the atmosphere of Mars - Impact of high resolution, temperature-dependent CO2 cross-section measurements

NASA Technical Reports Server (NTRS)

Anbar, A. D.; Allen, M.; Nair, H. A.

1993-01-01

We have investigated the impact of high resolution, temperature-dependent CO2 cross-section measurements, reported by Lewis and Carver (1983), on calculations of photodissociation rate coefficients in the Martian atmosphere. We find that the adoption of 50 A intervals for the purpose of computational efficiency results in errors in the calculated values for photodissociation of CO2, H2O, and O2 which are generally not above 10 percent, but as large as 20 percent in some instances. These are acceptably small errors, especially considering the uncertainties introduced by the large temperature dependence of the CO2 cross section. The inclusion of temperature-dependent CO2 cross sections is shown to lead to a decrease in the diurnally averaged rate of CO2 photodissociation as large as 33 percent at some altitudes, and increases of as much as 950 percent and 80 percent in the photodissociation rate coefficients of H2O and O2, respectively. The actual magnitude of the changes depends on the assumptions used to model the CO2 absorption spectrum at temperatures lower than the available measurements, and at wavelengths longward of 1970 A.

Measurements of temperature characteristics and estimation of terahertz negative differential conductance in resonant-tunneling-diode oscillators

NASA Astrophysics Data System (ADS)

Asada, M.; Suzuki, S.; Fukuma, T.

2017-11-01

The temperature dependences of output power, oscillation frequency, and current-voltage curve are measured for resonant-tunneling-diode terahertz (THz) oscillators. The output power largely changes with temperature owing to the change in Ohmic loss. In contrast to the output power, the oscillation frequency and current-voltage curve are almost insensitive to temperature. The measured temperature dependence of output power is compared with the theoretical calculation including the negative differential conductance (NDC) as a fitting parameter assumed to be independent of temperature. Very good agreement was obtained between the measurement and calculation, and the NDC in the THz frequency region is estimated. The results show that the absolute values of NDC in the THz region significantly decrease relative to that at DC, and increases with increasing frequency in the measured frequency range.

Analysis of temperature rise for piezoelectric transformer using finite-element method.

PubMed

Joo, Hyun-Woo; Lee, Chang-Hwan; Rho, Jong-Seok; Jung, Hyun-Kyo

2006-08-01

Analysis of heat problem and temperature field of a piezoelectric transformer, operated at steady-state conditions, is described. The resonance frequency of the transformer is calculated from impedance and electrical gain analysis using a finite-element method. Mechanical displacement and electric potential of the transformer at the calculated resonance frequency are used to calculate the loss distribution of the transformer. Temperature distribution using discretized heat transfer equation is calculated from the obtained losses of the transformer. Properties of the piezoelectric material, dependent on the temperature field, are measured to recalculate the losses, temperature distribution, and new resonance characteristics of the transformer. Iterative method is adopted to recalculate the losses and resonance frequency due to the changes of the material constants from temperature increase. Computed temperature distributions and new resonance characteristics of the transformer at steady-state temperature are verified by comparison with experimental results.

Statistical time-dependent model for the interstellar gas

NASA Technical Reports Server (NTRS)

Gerola, H.; Kafatos, M.; Mccray, R.

1974-01-01

We present models for temperature and ionization structure of low, uniform-density (approximately 0.3 per cu cm) interstellar gas in a galactic disk which is exposed to soft X rays from supernova outbursts occurring randomly in space and time. The structure was calculated by computing the time record of temperature and ionization at a given point by Monte Carlo simulation. The calculation yields probability distribution functions for ionized fraction, temperature, and their various observable moments. These time-dependent models predict a bimodal temperature distribution of the gas that agrees with various observations. Cold regions in the low-density gas may have the appearance of clouds in 21-cm absorption. The time-dependent model, in contrast to the steady-state model, predicts large fluctuations in ionization rate and the existence of cold (approximately 30 K), ionized (ionized fraction equal to about 0.1) regions.

A new theoretical approach to adsorption desorption behavior of Ga on GaAs surfaces

NASA Astrophysics Data System (ADS)

Kangawa, Y.; Ito, T.; Taguchi, A.; Shiraishi, K.; Ohachi, T.

2001-11-01

We propose a new theoretical approach for studying adsorption-desorption behavior of atoms on semiconductor surfaces. The new theoretical approach based on the ab initio calculations incorporates the free energy of gas phase; therefore we can calculate how adsorption and desorption depends on growth temperature and beam equivalent pressure (BEP). The versatility of the new theoretical approach was confirmed by the calculation of Ga adsorption-desorption transition temperatures and transition BEPs on the GaAs(0 0 1)-(4×2)β2 Ga-rich surface. This new approach is feasible to predict how adsorption and desorption depend on the growth conditions.

Role of temperature-dependent O-p-Fe-d hybridization parameter in the metal-insulator transition of Fe3O4: a theoretical study

NASA Astrophysics Data System (ADS)

Fauzi, A. D.; Majidi, M. A.; Rusydi, A.

2017-04-01

We propose a simple tight-binding based model for Fe3O4 that captures the preference of ferrimagnetic over ferromagnetic spin configuration of the system. Our model is consistent with previous theoretical and experimental studies suggesting that the system is half metallic, in which spin polarized electrons hop only among the Fe B sites. To address the metal-insulator transition (MIT) we propose that the strong correlation among electrons, which may also be influenced by the electron-phonon interactions, manifest as the temperature-dependence of the O-p-Fe-d hybridization parameter, particularly Fe-d belonging to one of the Fe B sites (denoted as {t}{{FeB}-{{O}}}(2)). By proposing that this parameter increases as the temperature decreases, our density-of-states calculation successfully captures a gap opening at the Fermi level, transforming the system from half metal to insulator. Within this model along with the corresponding choice of parameters and a certain profile of the temperature dependence of {t}{{FeB}-{{O}}}(2), we calculate the resistivity of the system as a function of temperature. Our calculation result reveals the drastic uprising trend of the resistivity profile as the temperature decreases, with the MIT transition temperature located around 100 K, which is in agreement with experimental data.

Temperature dependences of the retention indices of mono- and polyethylene glycol acetals and ethers on stationary phase DB-1 and enthalpies of their sorption from the gas phase

NASA Astrophysics Data System (ADS)

Zhabina, A. A.; Krasnykh, E. L.

2017-12-01

Gas chromatography is used to study the sorption characteristics and retention of a series of mono-, di-, and triethylene glycol ethers on nonpolar phase DB-1 in the temperature range of 70-180°C. Temperature dependences of the retention indices of the compounds are obtained and their linear character in the investigated range of temperatures is demonstrated. The enthalpies of sorption of the investigated compounds are calculated and analyzed, based on the temperature dependences of the retention factors.

New Examination of the Traditional Raman Lidar Technique II: Temperature Dependence Aerosol Scattering Ratio and Water Vapor Mixing Ratio Equations

NASA Technical Reports Server (NTRS)

Whiteman, David N.; Abshire, James B. (Technical Monitor)

2002-01-01

In a companion paper, the temperature dependence of Raman scattering and its influence on the Raman water vapor signal and the lidar equations was examined. New forms of the lidar equation were developed to account for this temperature sensitivity. Here we use those results to derive the temperature dependent forms of the equations for the aerosol scattering ratio, aerosol backscatter coefficient, extinction to backscatter ratio and water vapor mixing ratio. Pertinent analysis examples are presented to illustrate each calculation.

Temperature dependent barrier height and ideality factor of electrodeposited n-CdSe/Cu Schottky barrier diode

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

Mahato, S., E-mail: som.phy.ism@gmail.com; Shiwakoti, N.; Kar, A. K.

2015-06-24

This article reports the measurement of temperature-dependent barrier height and ideality factor of n-CdSe/Cu Schottky barrier diode. The Cadmium Selenide (CdSe) thin films have been deposited by simple electrodeposition technique. The XRD measurements ravels the deposited single phase CdSe films are highly oriented on (002) plane and the average particle size has been calculated to be ~18 nm. From SEM characterization, it is clear that the surface of CdSe thin films are continuous, homogeneous and the film is well adhered to the substrate and consists of fine grains which are irregular in shape and size. Current-Voltage characteristics have been measured atmore » different temperatures in the range (298 K – 353 K). The barrier height and ideality factor are found to be strongly temperature dependent. The inhomogenious barrier height increases and ideality factor decreases with increase in temperature. The expectation value has been calculated and its value is 0.30 eV.« less

Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

PubMed

Świderek, Katarzyna; Arafet, Kemel; Kohen, Amnon; Moliner, Vicent

2017-03-14

Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these processes. In this paper, the hydride-transfer step catalyzed by thymidylate synthase (TSase) is studied by examining hybrid quantum mechanics/molecular mechanics (QM/MM) potentials via multiple semiempirical methods and the M06-2X hybrid density functional. Calculations of protium and tritium transfer in these reactions across a range of temperatures allowed calculation of the temperature dependence of kinetic isotope effects (KIE). Dynamics and quantum-tunneling effects are revealed to have little effect on the reaction rate, but are significant in determining the KIEs and their temperature dependence. A good agreement with experiments is found, especially when computed for RM1/MM simulations. The small temperature dependence of quantum tunneling corrections and the quasiclassical contribution term cancel each other, while the recrossing transmission coefficient seems to be temperature-independent over the interval of 5-40 °C.

Nusselt number and bulk temperature in turbulent Rayleigh-Bénard convection

NASA Astrophysics Data System (ADS)

Bodenschatz, Eberhard; Weiss, Stephan; Shishkina, Olga; International CollaborationTurbulence Research Collaboration

2017-11-01

We present an algorithm to calculate the Nusselt number (Nu) in measurements of the heat transport in turbulent Rayleigh-Bénard convection under general non-Oberbeck-Boussinesq (NOB) conditions. We further critically analyze the different ways to evaluate the dependences of Nu over the Rayleigh number (Ra) and show the sensitivity of these dependences to the reference temperatures in the bulk, top and bottom boundary layers (BLs). Finally we propose a method to predict the bulk temperature and a way to calculate the reference temperatures of the top and bottom BLs and validate them against the Göttingen measurements. The work is supported by the Max Planck Society and the Deutsche Forschungsgemeinschaft (DFG) under the Grant Sh 405/4 - Heisenberg fellowship.

Transition to collapsed tetragonal phase in CaFe2As2 single crystals as seen by 57Fe Mössbauer spectroscopy

NASA Astrophysics Data System (ADS)

Bud'ko, Sergey L.; Ma, Xiaoming; Tomić, Milan; Ran, Sheng; Valentí, Roser; Canfield, Paul C.

2016-01-01

Temperature dependent measurements of 57Fe Mössbauer spectra on CaFe2As2 single crystals in the tetragonal and collapsed tetragonal phases are reported. Clear features in the temperature dependencies of the isomer shift, relative spectra area, and quadrupole splitting are observed at the transition from the tetragonal to the collapsed tetragonal phase. From the temperature dependent isomer shift and spectral area data, an average stiffening of the phonon modes in the collapsed tetragonal phase is inferred. The quadrupole splitting increases by ˜25 % on cooling from room temperature to ˜100 K in the tetragonal phase and is only weakly temperature dependent at low temperatures in the collapsed tetragonal phase, in agreement with the anisotropic thermal expansion in this material. In order to gain microscopic insight about these measurements, we perform ab initio density functional theory calculations of the electric field gradient and the electron density of CaFe2As2 in both phases. By comparing the experimental data with the calculations we are able to fully characterize the crystal structure of the samples in the collapsed-tetragonal phase through determination of the As z coordinate. Based on the obtained temperature dependent structural data we are able to propose charge saturation of the Fe-As bond region as the mechanism behind the stabilization of the collapsed-tetragonal phase at ambient pressure.

Calculations on the rate of the ion-molecule reaction between NH3(+) and H2

NASA Technical Reports Server (NTRS)

Herbst, Eric; Defrees, D. J.; Talbi, D.; Pauzat, F.; Koch, W.

1991-01-01

The rate coefficient for the ion-molecule reaction NH3(+) + H2 yields NH4(+) + H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state parameters used in the calculation have been taken from ab initio quantum chemical calculations. The calculated rate coefficient has been found to mimic the unusual temperature dependence measured in the laboratory, in which the rate coefficient decreases with decreasing temperature until 50-100 K and then increases at still lower temperatures. Quantitative agreement between experimental and theoretical rate coefficients is satisfactory given the uncertainties in the ab initio results and in the dynamics calculations. The rate coefficient for the unusual three-body process NH3(+) + H2 + He yields NH4(+) + H + He has also been calculated as a function of temperature and the result found to agree well with a previous laboratory determination.

Impurity concentration and temperature dependence of the refractive indices of Er3+ doped ceramic Y2O3.

PubMed

Joshi, A; Haynes, N D; Zelmon, D E; Stafsudd, O; Shori, R

2012-02-13

The refractive indices and thermo-optic coefficients for varying concentrations of Er3+ doped polycrystalline yttria were measured at a variety of wavelengths and temperatures. A Lorenz oscillator model was employed to model the room temperature indices and thermo-optic coefficients were calculated based on temperature dependent index measurements from 0.45 to 1.064 microns. Some consequences relating to thermal lensing are discussed.

Temperature-dependent kinetic measurements and quasi-classical trajectory studies for the OH(+) + H2/D2 → H2O(+)/HDO(+) + H/D reactions.

PubMed

Martinez, Oscar; Ard, Shaun G; Li, Anyang; Shuman, Nicholas S; Guo, Hua; Viggiano, Albert A

2015-09-21

We have measured the temperature-dependent kinetics for the reactions of OH(+) with H2 and D2 using a selected ion flow tube apparatus. Reaction occurs via atom abstraction to result in H2O(+)/HDO(+) + H/D. Room temperature rate coefficients are in agreement with prior measurements and resulting temperature dependences are T(0.11) for the hydrogen and T(0.25) for the deuterated reactions. This work is prompted in part by recent theoretical work that mapped a full-dimensional global potential energy surface of H3O(+) for the OH(+) + H2 → H + H2O(+) reaction [A. Li and H. Guo, J. Phys. Chem. A 118, 11168 (2014)], and reported results of quasi-classical trajectory calculations, which are extended to a wider temperature range and initial rotational state specification here. Our experimental results are in excellent agreement with these calculations which accurately predict the isotope effect in addition to an enhancement of the reaction rate constant due to the molecular rotation of OH(+). The title reaction is of high importance to astrophysical models, and the temperature dependence of the rate coefficients determined here should now allow for better understanding of this reaction at temperatures more relevant to the interstellar medium.

Simulation of the real efficiencies of high-efficiency silicon solar cells

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

Sachenko, A. V., E-mail: sach@isp.kiev.ua; Skrebtii, A. I.; Korkishko, R. M.

The temperature dependences of the efficiency η of high-efficiency solar cells based on silicon are calculated. It is shown that the temperature coefficient of decreasing η with increasing temperature decreases as the surface recombination rate decreases. The photoconversion efficiency of high-efficiency silicon-based solar cells operating under natural (field) conditions is simulated. Their operating temperature is determined self-consistently by simultaneously solving the photocurrent, photovoltage, and energy-balance equations. Radiative and convective cooling mechanisms are taken into account. It is shown that the operating temperature of solar cells is higher than the ambient temperature even at very high convection coefficients (~300 W/m{sup 2}more » K). Accordingly, the photoconversion efficiency in this case is lower than when the temperature of the solar cells is equal to the ambient temperature. The calculated dependences for the open-circuit voltage and the photoconversion efficiency of high-quality silicon solar cells under concentrated illumination are discussed taking into account the actual temperature of the solar cells.« less

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.

Finite element calculations of the time dependent thermal fluxes in the laser-heated diamond anvil cell

NASA Astrophysics Data System (ADS)

Montoya, Javier A.; Goncharov, Alexander F.

2012-06-01

The time-dependent temperature distribution in the laser-heated diamond anvil cell (DAC) is examined using finite element simulations. Calculations are carried out for the practically important case of a surface-absorbing metallic plate (coupler) surrounded by a thermally insulating transparent medium. The time scales of the heat transfer in the DAC cavity are found to be typically on the order of tens of microseconds depending on the geometrical and thermochemical parameters of the constituent materials. The use of much shorter laser pulses (e.g., on the order of tens of nanoseconds) creates sharp radial temperature gradients, which result in a very intense and abrupt axial conductive heat transfer that exceeds the radiative heat transfer by several orders of magnitude in the practically usable temperature range (<12 000 K). In contrast, the use of laser pulses with several μs duration provides sufficiently uniform spatial heating conditions suitable for studying the bulk sample. The effect of the latent heat of melting on the temperature distribution has been examined in the case of iron and hydrogen for both pulsed and continuous laser heating. The observed anomalies in temperature-laser power dependencies cannot be due to latent heat effects only. Finally, we examine the applicability of a modification to the plate geometry Ångström method for measurements of the thermal diffusivity in the DAC. The calculations show substantial effects of the thermochemical parameters of the insulating medium on the amplitude change and phase shift between the surface temperature variations of the front and back of the sample, which makes this method dependent on the precise knowledge of the properties of the medium.

Polaronic effects at finite temperatures in the B850 ring of the LH2 complex.

PubMed

Chorošajev, Vladimir; Rancova, Olga; Abramavicius, Darius

2016-03-21

Energy transfer and relaxation dynamics in the B850 ring of LH2 molecular aggregates are described, taking into account the polaronic effects, by a stochastic time-dependent variational approach. We explicitly include the finite temperature effects in the model by sampling the initial conditions of the vibrational states randomly. This is in contrast to previous applications of the variational approach, which consider only the zero-temperature case. The method allows us to obtain both the microscopic dynamics at the single-wavefunction level and the thermally averaged picture of excitation relaxation over a wide range of temperatures. Spectroscopic observables such as temperature dependent absorption and time-resolved fluorescence spectra are calculated. Microscopic wavefunction evolution is quantified by introducing the exciton participation (localization) length and the exciton coherence length. Their asymptotic temperature dependence demonstrates that the environmental polaronic effects range from exciton self-trapping and excitonic polaron formation at low temperatures to thermally induced state delocalization and decoherence at high temperatures. While the transition towards the polaronic state can be observed on the wavefunction level, it does not produce a discernible effect on the calculated spectroscopic observables.

Time-dependent deformation of titanium metal matrix composites

NASA Technical Reports Server (NTRS)

Bigelow, C. A.; Bahei-El-din, Y. A.; Mirdamadi, M.

1995-01-01

A three-dimensional finite element program called VISCOPAC was developed and used to conduct a micromechanics analysis of titanium metal matrix composites. The VISCOPAC program uses a modified Eisenberg-Yen thermo-viscoplastic constitutive model to predict matrix behavior under thermomechanical fatigue loading. The analysis incorporated temperature-dependent elastic properties in the fiber and temperature-dependent viscoplastic properties in the matrix. The material model was described and the necessary material constants were determined experimentally. Fiber-matrix interfacial behavior was analyzed using a discrete fiber-matrix model. The thermal residual stresses due to the fabrication cycle were predicted with a failed interface, The failed interface resulted in lower thermal residual stresses in the matrix and fiber. Stresses due to a uniform transverse load were calculated at two temperatures, room temperature and an elevated temperature of 650 C. At both temperatures, a large stress concentration was calculated when the interface had failed. The results indicate the importance of accuracy accounting for fiber-matrix interface failure and the need for a micromechanics-based analytical technique to understand and predict the behavior of titanium metal matrix composites.

THE DEPENDENCE OF ION AND ELECTRON MOBILITY UPON MOLECULAR STRUCTURE IN DIELECTRIC LIQUIDS (in German)

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

Adamczewski, I.

1961-09-01

The viscosity coefficient of dielectric liquids was found to be dependent upon molecular structure and temperature. From this a general formula for ion and electron mobility was derived. This formula includes the dependence of mobility upon molecular structure and temperature, thus making it possible to give a theoretical explanation of other published experimental results. In addition, the formula can be used to calculate ion mobility for a number of other liquids at various temperatures. (auth)

Structural, magnetic and magnetocaloric properties of Co-doped nanocrystalline La0.7Te0.3Mn0.7Co0.3O3

NASA Astrophysics Data System (ADS)

Meenakshi; Kumar, Amit; Mahato, Rabindra Nath

2018-02-01

Structural, magnetic and magnetocaloric properties of the nanocrystalline La0.7Te0.3Mn0.7Co0.3O3 perovskite manganite were investigated. X-ray diffraction pattern indicated that the nanocrystalline sample crystallized in orthorhombic crystal structure with Pbnm space group. The average particle size was calculated using scanning electron microscope and it was found to be ∼150 nm. Temperature dependence magnetization measurements revealed ferromagnetic-paramagnetic phase transition and the Curie temperature (TC) was found to be ∼201 K. Field dependence magnetization showed the hysteresis at low temperature with a coercive field of ∼0.34 T and linear dependence at high temperature corresponds to paramagnetic region. Based on the magnetic field dependence magnetization data, the maximum entropy change and relative cooling power (RCP) were estimated and the values were 1.002 J kg-1 K-1 and 90 J kg-1 for a field change of 5 T respectively. Temperature dependent resistivity ρ(T) data exhibited semiconducting-like behavior at high temperature and the electrical transport was well explained by Mott's variable-range hopping (VRH) conduction mechanism in the temperature range of 250 K-300 K. Using the VRH fit, the calculated hoping distance (Rh) at 300 K was 54.4 Å and density of states N(EF) at room temperature was 7.04 × 1018 eV-1 cm-3. These values were comparable to other semiconducting oxides.

Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation.

PubMed

Ludlow, Michelle K; Soudackov, Alexander V; Hammes-Schiffer, Sharon

2009-05-27

In this paper we present theoretical calculations on model biomimetic systems for quinol oxidation. In these model systems, an excited-state [Ru(bpy)(2)(pbim)](+) complex (bpy = 2,2'-dipyridyl, pbim = 2-(2-pyridyl)benzimidazolate) oxidizes a ubiquinol or plastoquinol analogue in acetonitrile. The charge transfer reaction occurs via a proton-coupled electron transfer (PCET) mechanism, in which an electron is transferred from the quinol to the Ru and a proton is transferred from the quinol to the pbim(-) ligand. The experimentally measured average kinetic isotope effects (KIEs) at 296 K are 1.87 and 3.45 for the ubiquinol and plastoquinol analogues, respectively, and the KIE decreases with temperature for plastoquinol but increases with temperature for ubiquinol. The present calculations provide a possible explanation for the differences in magnitudes and temperature dependences of the KIEs for the two systems and, in particular, an explanation for the unusual inverse temperature dependence of the KIE for the ubiquinol analogue. These calculations are based on a general theoretical formulation for PCET reactions that includes quantum mechanical effects of the electrons and transferring proton, as well as the solvent reorganization and proton donor-acceptor motion. The physical properties of the system that enable the inverse temperature dependence of the KIE are a stiff hydrogen bond, which corresponds to a high-frequency proton donor-acceptor motion, and small inner-sphere and solvent reorganization energies. The inverse temperature dependence of the KIE may be observed if the 0/0 pair of reactant/product vibronic states is in the inverted Marcus region, while the 0/1 pair of reactant/product vibronic states is in the normal Marcus region and is the dominant contributor to the overall rate. In this case, the free energy barrier for the dominant transition is lower for deuterium than for hydrogen because of the smaller splittings between the vibronic energy levels for deuterium, and the KIE increases with increasing temperature. The temperature dependence of the KIE is found to be very sensitive to the interplay among the driving force, the reorganization energy, and the vibronic coupling in this regime.

Temperature dependent electrical properties of rare-earth metal Er Schottky contact on p-type InP

NASA Astrophysics Data System (ADS)

Rao, L. Dasaradha; Reddy, N. Ramesha; Kumar, A. Ashok; Reddy, V. Rajagopal

2013-06-01

The current-voltage (I-V) characteristics of the Er/p-InP Schottky barrier diodes (SBDs) have been investigated in the temperature range of 300-400K in steps of 25K. The electrical parameters such as ideality factor (n) and zero-bias barrier height (Φbo) are found to be strongly temperature dependent. It is observed that ΦI-V decreases whereas n increases with decreasing temperature. The series resistance is also calculated from the forward I-V characteristics of Er/p-InP SBD and it is found to be strongly dependent on temperature. Further, the temperature dependence of energy distribution of interface state density (NSS) profiles is determined from the forward I-V measurements by taking into account the bias dependence of the effective barrier height and ideality factor. It is observed that the NSS values increase with a decrease in temperature.

HD in C₆₀: theoretical prediction of the inelastic neutron scattering spectrum and its temperature dependence.

PubMed

Xu, Minzhong; Ye, Shufeng; Lawler, Ronald; Turro, Nicholas J; Bačić, Zlatko

2013-09-13

We report rigorous quantum calculations of the inelastic neutron scattering (INS) spectra of HD@C₆₀, over a range of temperatures from 0 to 240 K and for two incident neutron wavelengths used in recent experimental investigations. The computations were performed using our newly developed methodology, which incorporates the coupled five-dimensional translation-rotation (T-R) eigenstates of the guest molecule as the initial and final states of the INS transitions, and yields highly detailed spectra. Depending on the incident neutron wavelength, the number of computed INS transitions varies from almost 500 to over 2000. The low-temperature INS spectra display the fingerprints of the coupling between the translational and rotational motions of the entrapped HD molecule, which is responsible for the characteristic splitting patterns of the T-R energy levels. INS transitions from the ground T-R state of HD to certain sublevels of excited T-R multiplets have zero intensity and are absent from the spectra. This surprising finding is explained by the new INS selection rule introduced here. The calculated spectra exhibit strong temperature dependence. As the temperature increases, numerous new peaks appear, arising from the transitions originating in excited T-R states which become populated. Our calculations show that the higher temperature features typically comprise two or more transitions close in energy and with similar intensities, interspersed with numerous other transitions whose intensities are negligible. This implies that accurately calculated energies and intensities of INS transitions which our methodology provides will be indispensable for reliable interpretation and assignment of the experimental spectra of HD@C₆₀ and related systems at higher temperatures.

Thermal Evolution of Charon and the Major Satellites of Uranus: Constraints on Early Differentiation

NASA Astrophysics Data System (ADS)

Spohn, T.; Multhaup, K.

2007-12-01

A thermal history model developed for medium-sized icy satellites containing silicate rock at low volume fractions is applied to Charon and the satellites of Uranus Ariel, Umbriel, Titania, Oberon and Miranda. The model assumes homogeneously accreted satellites. To calculate the initial temperature profile we assume that infalling planetesimals deposit a fraction h of their kinetic energy as heat at the instantaneous surface of the growing satellites. The parameter h is varied between models. The model continuously checks for convectively unstable shells in the interior by updating the temperature profile and calculating the Rayleigh number and the temperature-dependent viscosity. The viscosity parameter values are taken as those of ice I although the satellites under consideration likely contain admixtures of lighter constituents. Their effects and those of rock on the viscosity are discussed. Convective heat transport is calculated assuming the stagnant lid model for strongly temperature dependent viscosity. In convectively stable regions heat transfer is by conduction with a temperature dependent thermal conductivity. Thermal evolution calculations considering radiogenic heating by the long-lived radiogenic isotopes of U, Th, and K suggest that Ariel, Umbriel, Titania, Oberon and Charon may have started to differentiate after a few hundred million years of evolution. With short-lived isotopes -- if present in sizeable concentrations -- this time will move earlier. Results for Miranda -- the smallest satellite of Uranus -- indicate that it never convected or differentiated if heated by the said long-lived isotopes only. Miranda's interior temperature was found to be not even close to the melting temperatures of reasonable mixtures of water and ammonia. This finding is in contrast to its heavily modified surface and supports theories that propose alternative heating mechanisms such as the decay of short-lived isotopes or early tidal heating.

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.

Dependence of calculated postshock thermodynamic variables on vibrational equilibrium and input uncertainty

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

Campbell, Matthew Frederick; Owen, Kyle G.; Davidson, David F.

The purpose of this article is to explore the dependence of calculated postshock thermodynamic properties in shock tube experiments upon the vibrational state of the test gas and upon the uncertainties inherent to calculation inputs. This paper first offers a comparison between state variables calculated according to a Rankine–Hugoniot–equation-based algorithm, known as FROSH, and those derived from shock tube experiments on vibrationally nonequilibrated gases. It is shown that incorrect vibrational relaxation assumptions could lead to errors in temperature as large as 8% for 25% oxygen/argon mixtures at 3500 K. Following this demonstration, this article employs the algorithm to show themore » importance of correct vibrational equilibration assumptions, noting, for instance, that errors in temperature of up to about 2% at 3500 K may be generated for 10% nitrogen/argon mixtures if vibrational relaxation is not treated properly. Lastly, this article presents an extensive uncertainty analysis, showing that postshock temperatures can be calculated with root-of-sum-of-square errors of better than ±1% given sufficiently accurate experimentally measured input parameters.« less

Dependence of calculated postshock thermodynamic variables on vibrational equilibrium and input uncertainty

DOE PAGES

Campbell, Matthew Frederick; Owen, Kyle G.; Davidson, David F.; ...

2017-01-30

The purpose of this article is to explore the dependence of calculated postshock thermodynamic properties in shock tube experiments upon the vibrational state of the test gas and upon the uncertainties inherent to calculation inputs. This paper first offers a comparison between state variables calculated according to a Rankine–Hugoniot–equation-based algorithm, known as FROSH, and those derived from shock tube experiments on vibrationally nonequilibrated gases. It is shown that incorrect vibrational relaxation assumptions could lead to errors in temperature as large as 8% for 25% oxygen/argon mixtures at 3500 K. Following this demonstration, this article employs the algorithm to show themore » importance of correct vibrational equilibration assumptions, noting, for instance, that errors in temperature of up to about 2% at 3500 K may be generated for 10% nitrogen/argon mixtures if vibrational relaxation is not treated properly. Lastly, this article presents an extensive uncertainty analysis, showing that postshock temperatures can be calculated with root-of-sum-of-square errors of better than ±1% given sufficiently accurate experimentally measured input parameters.« less

Modeling of thermal lensing in a [1 1 1]-cut Nd:YAG rod with temperature-dependent parameters and different pumping profiles

NASA Astrophysics Data System (ADS)

Bričkus, D.; Dement'ev, A. S.

2017-05-01

Temperature dependences of the thermo-optical coefficients of YAG crystals are often neglected when thermal lensing in laser rods is investigated, though their influence is very significant. It is especially significant for transversally non-uniform thermal loading. An analytical solution of the heat transfer equation with only the radial heat flow is found in the integral form, which is very convenient for numerical simulations. Uniform, top-hat, parabolic, Gaussian, super-Gaussian and annular heat source distributions are used in the calculations. The generalization of the thermally-induced refractive index change for long enough [1 1 1]-cut YAG rods to the case of temperature-dependent YAG parameters is developed and applied to the calculation of the corresponding optical path differences. Different definitions of the optical power of the aberrated thermal lens (TL) are discussed in detail. It is shown that for each of the heat source distributions, the temperature dependences of the YAG parameters significantly increase (1.5-1.8 times) the paraxial optical power of the induced TL.

Warm Forming of Aluminum Alloys using a Coupled Thermo-Mechanical Anisotropic Material Model

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

Abedrabbo, Nader; Pourboghrat, Farhang; Carsley, John E.

Temperature-dependant anisotropic material models for two types of automotive aluminum alloys (5754-O and 5182-O) were developed and implemented in LS-Dyna as a user material subroutine (UMAT) for coupled thermo-mechanical finite element analysis (FEA) of warm forming of aluminum alloys. The anisotropy coefficients of the Barlat YLD2000 plane stress yield function for both materials were calculated for the range of temperatures 25 deg. C-260 deg. C. Curve fitting was used to calculate the anisotropy coefficients of YLD2000 and the flow stress as a function of temperature. This temperature-dependent material model was successfully applied to the coupled thermo-mechanical analysis of stretching ofmore » aluminum sheets and results were compared with experiments.« less

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu 3 N

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

Birkett, Max; Savory, Christopher N.; Fioretti, Angela N.

The temperature-dependence of the direct band gap and thermal expansion in the metastable anti-ReO 3 semiconductor Cu 3N are investigated between 4.2 and 300 K by Fourier-transform infrared spectroscopy and x-ray diffraction. Complementary refractive index spectra are determined by spectroscopic ellipsometry at 300K. A direct gap of 1.68eV is associated with the absorption onset at 300K, which strengthens continuously and reaches a magnitude of 3.5 x 10 5cm -1 at 2.7eV, suggesting potential for photovoltaic applications. Notably, the direct gap redshifts by just 24meV between 4.2 and 300K, giving an atypically small band-gap temperature coefficient dE g/dT of -0.082meV/K. Additionally,more » the band structure, dielectric function, phonon dispersion, linear expansion, and heat capacity are calculated using density functional theory; remarkable similarities between the experimental and calculated refractive index spectra support the accuracy of these calculations, which indicate beneficially low hole effective masses and potential negative thermal expansion below 50K. To assess the lattice expansion contribution to the band-gap temperature-dependence, a quasiharmonic model fit to the observed lattice contraction finds a monotonically decreasing linear expansion (descending past 10 -6K -1 below 80K), while estimating the Debye temperature, lattice heat capacity, and Gruneisen parameter. Accounting for lattice and electron-phonon contributions to the observed band-gap evolution suggests average phonon energies that are qualitatively consistent with predicted maxima in the phonon density of states. Furthermore, as band-edge temperature-dependence has significant consequences for device performance, copper nitride should be well suited for applications that require a largely temperature-invariant band gap.« less

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu 3 N

DOE PAGES

Birkett, Max; Savory, Christopher N.; Fioretti, Angela N.; ...

2017-03-06

The temperature-dependence of the direct band gap and thermal expansion in the metastable anti-ReO 3 semiconductor Cu 3N are investigated between 4.2 and 300 K by Fourier-transform infrared spectroscopy and x-ray diffraction. Complementary refractive index spectra are determined by spectroscopic ellipsometry at 300K. A direct gap of 1.68eV is associated with the absorption onset at 300K, which strengthens continuously and reaches a magnitude of 3.5 x 10 5cm -1 at 2.7eV, suggesting potential for photovoltaic applications. Notably, the direct gap redshifts by just 24meV between 4.2 and 300K, giving an atypically small band-gap temperature coefficient dE g/dT of -0.082meV/K. Additionally,more » the band structure, dielectric function, phonon dispersion, linear expansion, and heat capacity are calculated using density functional theory; remarkable similarities between the experimental and calculated refractive index spectra support the accuracy of these calculations, which indicate beneficially low hole effective masses and potential negative thermal expansion below 50K. To assess the lattice expansion contribution to the band-gap temperature-dependence, a quasiharmonic model fit to the observed lattice contraction finds a monotonically decreasing linear expansion (descending past 10 -6K -1 below 80K), while estimating the Debye temperature, lattice heat capacity, and Gruneisen parameter. Accounting for lattice and electron-phonon contributions to the observed band-gap evolution suggests average phonon energies that are qualitatively consistent with predicted maxima in the phonon density of states. Furthermore, as band-edge temperature-dependence has significant consequences for device performance, copper nitride should be well suited for applications that require a largely temperature-invariant band gap.« less

Size- and temperature-dependent Hamaker constants for heterogeneous systems of interacting nanoparticles

NASA Astrophysics Data System (ADS)

Pinchuk, P.; Pinchuk, A. O.

2016-09-01

Hamaker-Lifshitz constants are used to calculate van der Waals interaction forces between small particles in solution. Typically, these constants are size-independent and material specific. According to the Lifshitz theory, the Hamaker-Lifshitz constants can be calculated by taking integrals that include the dielectric permittivity, as a function of frequency, of the interacting particles and the medium around particles. The dielectric permittivity of interacting metal nanoparticles can be calculated using the free-electron Drude model for metals. For bulk metals, the Drude model does is size independent. However, the conducting electrons in small metal nanoparticles exhibit surface scattering, which changes the complex dielectric permittivity function. Additionally, the Drude model can be modified to include temperature dependence. That is, an increase in temperature leads to thermal volume expansion and increased phonon population, which affect the scattering rate of the electrons and the plasma frequency. Both of these terms contribute significantly to the Drude model for the dielectric permittivity of the particles. In this work, we show theoretically that scattering of the free conducting electrons inside noble metal nanoparticles with the size of 1 - 50 nm leads to size-dependent dielectric permittivity and Hamaker-Lifshitz constants. In addition, we calculate numerically the Hamaker-Lifshitz constants for a variety of temperatures. The results of the study might be of interest for understanding colloidal stability of metal nanoparticles.

Pressure effect on magnetic susceptibility of LaCoO3

NASA Astrophysics Data System (ADS)

Panfilov, A. S.; Grechnev, G. E.; Zhuravleva, I. P.; Lyogenkaya, A. A.; Pashchenko, V. A.; Savenko, B. N.; Novoselov, D.; Prabhakaran, D.; Troyanchuk, I. O.

2018-04-01

The effect of pressure on magnetic properties of LaCoO3 is studied experimentally and theoretically. The pressure dependence of magnetic susceptibility χ of LaCoO3 is obtained by precise measurements of χ as a function of the hydrostatic pressure P up to 2 kbar in the temperature range from 78 K to 300 K. A pronounced magnitude of the pressure effect is found to be negative in sign and strongly temperature dependent. The obtained experimental data are analysed by using a two-level model and DFT+U calculations of the electronic structure of LaCoO3. In particular, the fixed spin moment method was employed to obtain a volume dependence of the total energy difference Δ between the low spin and the intermediate spin states of LaCoO3. Analysis of the obtained experimental χ(P) dependence within the two-level model, as well as our DFT+U calculations, have revealed the anomalous large decrease in the energy difference Δ with increasing of the unit cell volume. This effect, taking into account a thermal expansion, can be responsible for the temperatures dependence of Δ, predicting its vanishing near room temperature.

Calculating the Magnetic Anisotropy of Rare-Earth-Transition-Metal Ferrimagnets

NASA Astrophysics Data System (ADS)

Patrick, Christopher E.; Kumar, Santosh; Balakrishnan, Geetha; Edwards, Rachel S.; Lees, Martin R.; Petit, Leon; Staunton, Julie B.

2018-03-01

Magnetocrystalline anisotropy, the microscopic origin of permanent magnetism, is often explained in terms of ferromagnets. However, the best performing permanent magnets based on rare earths and transition metals (RE-TM) are in fact ferrimagnets, consisting of a number of magnetic sublattices. Here we show how a naive calculation of the magnetocrystalline anisotropy of the classic RE-TM ferrimagnet GdCo5 gives numbers that are too large at 0 K and exhibit the wrong temperature dependence. We solve this problem by introducing a first-principles approach to calculate temperature-dependent magnetization versus field (FPMVB) curves, mirroring the experiments actually used to determine the anisotropy. We pair our calculations with measurements on a recently grown single crystal of GdCo5 , and find excellent agreement. The FPMVB approach demonstrates a new level of sophistication in the use of first-principles calculations to understand RE-TM magnets.

Calculating the Magnetic Anisotropy of Rare-Earth-Transition-Metal Ferrimagnets.

PubMed

Patrick, Christopher E; Kumar, Santosh; Balakrishnan, Geetha; Edwards, Rachel S; Lees, Martin R; Petit, Leon; Staunton, Julie B

2018-03-02

Magnetocrystalline anisotropy, the microscopic origin of permanent magnetism, is often explained in terms of ferromagnets. However, the best performing permanent magnets based on rare earths and transition metals (RE-TM) are in fact ferrimagnets, consisting of a number of magnetic sublattices. Here we show how a naive calculation of the magnetocrystalline anisotropy of the classic RE-TM ferrimagnet GdCo_{5} gives numbers that are too large at 0 K and exhibit the wrong temperature dependence. We solve this problem by introducing a first-principles approach to calculate temperature-dependent magnetization versus field (FPMVB) curves, mirroring the experiments actually used to determine the anisotropy. We pair our calculations with measurements on a recently grown single crystal of GdCo_{5}, and find excellent agreement. The FPMVB approach demonstrates a new level of sophistication in the use of first-principles calculations to understand RE-TM magnets.

Transition to collapsed tetragonal phase in CaFe 2As 2 single crystals as seen by 57Fe Mössbauer spectroscopy

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

Bud'ko, Sergey L.; Ma, Xiaoming; Tomić, Milan

Temperature dependent measurements of 57Fe Mössbauer spectra on CaFe 2As 2 single crystals in the tetragonal and collapsed tetragonal phases are reported. Clear features in the temperature dependencies of the isomer shift, relative spectra area, and quadrupole splitting are observed at the transition from the tetragonal to the collapsed tetragonal phase. From the temperature dependent isomer shift and spectral area data, an average stiffening of the phonon modes in the collapsed tetragonal phase is inferred. The quadrupole splitting increases by ~25% on cooling from room temperature to ~100 K in the tetragonal phase and is only weakly temperature dependent atmore » low temperatures in the collapsed tetragonal phase, in agreement with the anisotropic thermal expansion in this material. In order to gain microscopic insight about these measurements, we perform ab initio density functional theory calculations of the electric field gradient and the electron density of CaFe 2As 2 in both phases. By comparing the experimental data with the calculations we are able to fully characterize the crystal structure of the samples in the collapsed-tetragonal phase through determination of the As z coordinate. Furthermore, based on the obtained temperature dependent structural data we are able to propose charge saturation of the Fe-As bond region as the mechanism behind the stabilization of the collapsed-tetragonal phase at ambient pressure.« less

Hydrogen Donor-Acceptor Fluctuations from Kinetic Isotope Effects: A Phenomenological Model

PubMed Central

Roston, Daniel; Cheatum, Christopher M.; Kohen, Amnon

2012-01-01

Kinetic isotope effects (KIEs) and their temperature dependence can probe the structural and dynamic nature of enzyme-catalyzed proton or hydride transfers. The molecular interpretation of their temperature dependence requires expensive and specialized QM/MM calculations to provide a quantitative molecular understanding. Currently available phenomenological models use a non-adiabatic assumption that is not appropriate for most hydride and proton-transfer reactions, while others require more parameters than the experimental data justify. Here we propose a phenomenological interpretation of KIEs based on a simple method to quantitatively link the size and temperature dependence of KIEs to a conformational distribution of the catalyzed reaction. The present model assumes adiabatic hydrogen tunneling, and by fitting experimental KIE data, the model yields a population distribution for fluctuations of the distance between donor and acceptor atoms. Fits to data from a variety of proton and hydride transfers catalyzed by enzymes and their mutants, as well as non-enzymatic reactions, reveal that steeply temperature-dependent KIEs indicate the presence of at least two distinct conformational populations, each with different kinetic behaviors. We present the results of these calculations for several published cases and discuss how the predictions of the calculations might be experimentally tested. The current analysis does not replace molecular quantum mechanics/molecular mechanics (QM/MM) investigations, but it provides a fast and accessible way to quantitatively interpret KIEs in the context of a Marcus-like model. PMID:22857146

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.

Modeling of mid-infrared quantum cascade lasers: The role of temperature and operating field strength on the laser performance

NASA Astrophysics Data System (ADS)

Yousefvand, Hossein Reza

2017-07-01

In this paper a self-consistent numerical approach to study the temperature and bias dependent characteristics of mid-infrared (mid-IR) quantum cascade lasers (QCLs) is presented which integrates a number of quantum mechanical models. The field-dependent laser parameters including the nonradiative scattering times, the detuning and energy levels, the escape activation energy, the backfilling excitation energy and dipole moment of the optical transition are calculated for a wide range of applied electric fields by a self-consistent solution of Schrodinger-Poisson equations. A detailed analysis of performance of the obtained structure is carried out within a self-consistent solution of the subband population rate equations coupled with carrier coherent transport equations through the sequential resonant tunneling, by taking into account the temperature and bias dependency of the relevant parameters. Furthermore, the heat transfer equation is included in order to calculate the carrier temperature inside the active region levels. This leads to a compact predictive model to analyze the temperature and electric field dependent characteristics of the mid-IR QCLs such as the light-current (L-I), electric field-current (F-I) and core temperature-electric field (T-F) curves. For a typical mid-IR QCL, a good agreement was found between the simulated temperature-dependent L-I characteristic and experimental data, which confirms validity of the model. It is found that the main characteristics of the device such as output power and turn-on delay time are degraded by interplay between the temperature and Stark effects.

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.

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.

The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

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

Yang, Xiao-Yong; Lu, Yong; Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn

2015-04-28

The temperature-dependent diffusion coefficient of interstitial helium in zirconium carbide (ZrC) matrix is calculated based on the transition state theory. The microscopic parameters in the activation energy and prefactor are obtained from first-principles total energy and phonon frequency calculations including the all atoms. The obtained activation energy is 0.78 eV, consistent with experimental value. Besides, we evaluated the influence of C and Zr vacancies as the perturbation on helium diffusion, and found the C vacancy seems to confine the mobility of helium and the Zr vacancy promotes helium diffusion in some extent. These results provide a good reference to understand themore » behavior of helium in ZrC matrix.« less

On the possibility of negative activation energies in bimolecular reactions

NASA Technical Reports Server (NTRS)

Jaffe, R. L.

1978-01-01

The temperature dependence of the rate constants for model reacting systems was studied to understand some recent experimental measurements which imply the existence of negative activation energies. A collision theory model and classical trajectory calculations are used to demonstrate that the reaction probability can vary inversely with collision energy for bimolecular reactions occurring on attractive potential energy surfaces. However, this is not a sufficient condition to ensure that the rate constant has a negative temperature dependence. On the basis of these calculations, it seems unlikely that a true bimolecular reaction between neutral molecules will have a negative activation energy.

Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

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

Dahms, Rainer N.

2014-12-31

The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phasemore » components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of previous temperature-dependent expressions, remains well-defined at supercritical temperatures, and is fully suitable for calculations of general multi-component two-phase interfaces.« less

The air afterglow revisited

NASA Technical Reports Server (NTRS)

Kaufman, F.

1972-01-01

The air afterglow, 0 + NO2 chemiluminescence, is discussed in terms of fluorescence, photodissociation, and quantum theoretical calculations of NO2. The experimental results presented include pressure dependence, M-dependence, spectral dependence of P and M, temperature dependence, and infrared measurements. The NO2 energy transfer model is also discussed.

Temperature dependence of threshold current in GaAs/AlGaAs quantum well lasers

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

Blood, P.; Colak, S.; Kucharska, A.I.

1988-02-22

We have calculated the threshold current and its temperature (T) dependence in the range 200--400 K for AlGaAs quantum well lasers with 25-A-wide GaAs wells using a model which includes lifetime broadening of the transitions and broadening of the density of states function by fluctuations in the well width. The threshold current varies approximately linearly with T and the principal effect of broadening is to increase the threshold current causing a reduction in the fractional change of current with temperature. The apparent value of the parameter T/sub 0/ is increased to approx. =400 K, compared with approx. =320 K withoutmore » broadening. The calculations are compared with experimental data.« less

Quantitative verification of thin-film polyvinylidene fluoride (PVDF) transducer array performance up to 60 °C

NASA Astrophysics Data System (ADS)

Hakoda, Christopher; Ren, Baiyang; Lissenden, Cliff J.; Rose, Joseph L.

2017-02-01

Thin-film PVDF (polyvinylidene fluoride) transducers are appealing as low cost, light weight, durable, and flexible sensors for structural health monitoring applications in aircraft structures. However, due to the relatively low Curie temperature of PVDF, there is a concern that it's performance will drop below acceptable levels during elevated-temperature operating conditions. To verify acceptable performance in these environmental operating conditions, temperature history data were collected between 23-60 °C. The effect of temperature on the thin-film PVDF was investigated and a temperature-independent damage feature was assessed. The temperature dependence of the signal's peak amplitude was investigated in both the time domain and the spectral domain to get two damage features. It was found that the measurement of the incident guided wave by the thin-film PVDF transducer had a temperature dependence that varied with frequency. A third damage feature, the mode ratio, was also calculated in the spectral domain with the goal of defining a damage feature that is temperature independent. A comparison of how well these damage features performed when used to identify a notch in an aluminum plate was made using receiver operating characteristic curves and their respective area under the curve values. This result demonstrated that a temperature-independent damage feature can be calculated, to some degree, by using a mode ratio between two modes of similar temperature dependence.

Temperature and size-dependent Hamaker constants for metal nanoparticles

NASA Astrophysics Data System (ADS)

Jiang, K.; Pinchuk, P.

2016-08-01

Theoretical values of the Hamaker constant have been calculated for metal nanoparticles using Lifshitz theory. The theory describes the Hamaker constant in terms of the permittivity of the interacting bodies. Metal nanoparticles exhibit an internal size effect that alters the dielectric permittivity of the particle when its size falls below the mean free path of the conducting electrons. This size dependence of the permittivity leads to size-dependence of the Hamaker constant for metal nanoparticles. Additionally, the electron damping and the plasma frequency used to model the permittivity of the particle exhibit temperature-dependence, which lead to temperature dependence of the Hamaker constant. In this work, both the size and temperature dependence for gold, silver, copper, and aluminum nanoparticles is demonstrated. The results of this study might be of interest for studying the colloidal stability of nanoparticles in solution.

Temperature and size-dependent Hamaker constants for metal nanoparticles.

PubMed

Jiang, K; Pinchuk, P

2016-08-26

Theoretical values of the Hamaker constant have been calculated for metal nanoparticles using Lifshitz theory. The theory describes the Hamaker constant in terms of the permittivity of the interacting bodies. Metal nanoparticles exhibit an internal size effect that alters the dielectric permittivity of the particle when its size falls below the mean free path of the conducting electrons. This size dependence of the permittivity leads to size-dependence of the Hamaker constant for metal nanoparticles. Additionally, the electron damping and the plasma frequency used to model the permittivity of the particle exhibit temperature-dependence, which lead to temperature dependence of the Hamaker constant. In this work, both the size and temperature dependence for gold, silver, copper, and aluminum nanoparticles is demonstrated. The results of this study might be of interest for studying the colloidal stability of nanoparticles in solution.

Line parameters for CO2 broadening in the ν2 band of HD16O

NASA Astrophysics Data System (ADS)

Devi, V. Malathy; Benner, D. Chris; Sung, Keeyoon; Crawford, Timothy J.; Gamache, Robert R.; Renaud, Candice L.; Smith, Mary Ann H.; Mantz, Arlan W.; Villanueva, Geronimo L.

2017-01-01

CO2-rich planetary atmospheres such as those of Mars and Venus require accurate knowledge of CO2 broadened HDO half-width coefficients and their temperature dependence exponents for reliable abundance determination. Although a few calculated line lists have recently been published on HDO-CO2 line shapes and their temperature dependences, laboratory measurements of those parameters are thus far non-existent. In this work, we report the first measurements of CO2-broadened half-width and pressure-shift coefficients and their temperature dependences for over 220 transitions in the ν2 band. First measurements of self-broadened half-width and self-shift coefficients at room temperature are also obtained for majority of these transitions. In addition, the first experimental determination of collisional line mixing has been reported for 11 transition pairs for HDO-CO2 and HDO-HDO systems. These results were obtained by analyzing ten high-resolution spectra of HDO and HDO-CO2 mixtures at various sample temperatures and pressures recorded with the Bruker IFS-125HR Fourier transform spectrometer at the Jet Propulsion Laboratory (JPL). Two coolable absorption cells with path lengths of 20.38 cm and 20.941 m were used to record the spectra. The various line parameters were retrieved by fitting all ten spectra simultaneously using a multispectrum nonlinear least squares fitting algorithm. The HDO transitions in the 1100-4100 cm-1 range were extracted from the HITRAN2012 database. For the ν2 and 2ν2 -ν2 bands there were 2245 and 435 transitions, respectively. Modified Complex Robert-Bonamy formalism (MCRB) calculations were made for the half-width coefficients, their temperature dependence and the pressure shift coefficients for the HDO-CO2 and HDO-HDO collision systems. MCRB calculations are compared with the measured values.

Study of thermal-field emission properties and investigation of temperature dependent noise in the field emission current from vertical carbon nanotube emitters

NASA Astrophysics Data System (ADS)

Kolekar, Sadhu; Patole, S. P.; Patil, Sumati; Yoo, J. B.; Dharmadhikari, C. V.

2017-10-01

We have investigated temperature dependent field electron emission characteristics of vertical carbon nanotubes (CNTs). The generalized expression for electron emission from well-defined cathode surface is given by Millikan and Lauritsen [1] for the combination of temperature and electric field effect. The same expression has been used to explain the electron emission characteristics from vertical CNT emitters. Furthermore, this has been applied to explain the electron emission for different temperatures ranging from room temperature to 1500 K. The real-time field electron emission images at room temperature and 1500 K are recorded by using Charge Coupled Device (CCD) in order to understand the effect of temperature on distribution of electron emission spots and ring like structures in Field Emission Microscope (FEM) image. The FEM images could be used to calculate the total number of emitters per cm2 for electron emission. The calculated number of emitters per cm2 from FEM image is typically, 4.5 × 107 and the actual number emitters per cm2 present as per Atomic Force Microscopy (AFM) data is 1.2 × 1012. The measured Current-Voltage (I-V) characteristics exhibit non linear Folwer-Nordheim (F-N) type behavior. The fluctuations in the emission current were recorded at different temperatures and Fast Fourier transformed into temperature dependent power spectral density. The latter was found to obey power law relation S(f) = A(Iδ/fξ), where δ and ξ are temperature dependent current and frequency exponents respectively.

Temperature profiles in the earth of importance to deep electrical conductivity models

NASA Astrophysics Data System (ADS)

Čermák, Vladimír; Laštovičková, Marcela

1987-03-01

Deep in the Earth, the electrical conductivity of geological material is extremely dependent on temperature. The knowledge of temperature is thus essential for any interpretation of magnetotelluric data in projecting lithospheric structural models. The measured values of the terrestrial heat flow, radiogenic heat production and thermal conductivity of rocks allow the extrapolation of surface observations to a greater depth and the calculation of the temperature field within the lithosphere. Various methods of deep temperature calculations are presented and discussed. Characteristic geotherms are proposed for major tectonic provinces of Europe and it is shown that the existing temperatures on the crust-upper mantle boundary may vary in a broad interval of 350 1,000°C. The present work is completed with a survey of the temperature dependence of electrical conductivity for selected crustal and upper mantle rocks within the interval 200 1,000°C. It is shown how the knowledge of the temperature field can be used in the evaluation of the deep electrical conductivity pattern by converting the conductivity-versustemperature data into the conductivity-versus-depth data.

On-the-fly Doppler broadening of unresolved resonance region cross sections

DOE PAGES

Walsh, Jonathan A.; Forget, Benoit; Smith, Kord S.; ...

2017-07-29

In this paper, two methods for computing temperature-dependent unresolved resonance region cross sections on-the-fly within continuous-energy Monte Carlo neutron transport simulations are presented. The first method calculates Doppler broadened cross sections directly from zero-temperature average resonance parameters. In a simulation, at each event that requires cross section values, a realization of unresolved resonance parameters is generated about the desired energy and temperature-dependent single-level Breit-Wigner resonance cross sections are computed directly via the analytical Ψ-x Doppler integrals. The second method relies on the generation of equiprobable cross section magnitude bands on an energy-temperature mesh. Within a simulation, the bands are sampledmore » and interpolated in energy and temperature to obtain cross section values on-the-fly. Both of the methods, as well as their underlying calculation procedures, are verified numerically in extensive code-to-code comparisons. Energy-dependent pointwise cross sections calculated with the newly-implemented procedures are shown to be in excellent agreement with those calculated by a widely-used nuclear data processing code. Relative differences at or below 0.1% are observed. Integral criticality benchmark results computed with the proposed methods are shown to reproduce those computed with a state-of-the-art processed nuclear data library very well. In simulations of fast spectrum systems which are highly-sensitive to the representation of cross section data in the unresolved region, k-eigenvalue and neutron flux spectra differences of <10 pcm and <1.0% are observed, respectively. The direct method is demonstrated to be well-suited to the calculation of reference solutions — against which results obtained with a discretized representation may be assessed — as a result of its treatment of the energy, temperature, and cross section magnitude variables as continuous. Also, because there is no pre-processed data to store (only temperature-independent average resonance parameters) the direct method is very memory-efficient. Typically, only a few kB of memory are needed to store all required unresolved region data for a single nuclide. However, depending on the details of a particular simulation, performing URR cross section calculations on-the-fly can significantly increase simulation times. Alternatively, the method of interpolating equiprobable probability bands is demonstrated to produce results that are as accurate as the direct reference solutions, to within arbitrary precision, with high computational efficiency in terms of memory requirements and simulation time. Analyses of a fast spectrum system show that interpolation on a coarse energy-temperature mesh can be used to reproduce reference k-eigenvalue results obtained with cross sections calculated continuously in energy and directly at an exact temperature to within <10 pcm. Probability band data on a mesh encompassing the range of temperatures relevant to reactor analysis usually require around 100 kB of memory per nuclide. Finally, relative to the case in which probability table data generated at a single, desired temperature are used, minor increases in simulation times are observed when probability band interpolation is employed.« less

Parametric Methods for Determining the Characteristics of Long-Term Metal Strength

NASA Astrophysics Data System (ADS)

Nikitin, V. I.; Rybnikov, A. I.

2018-06-01

A large number of parametric methods were proposed to calculate the characteristics of the long-term strength of metals. All of them are based on the fact that temperature and time are mutually compensating factors in the processes of metal degradation at high temperature under the action of a constant stress. The analysis of the well-known Larson-Miller, Dorn-Shcherby, Menson-Haferd, Graham-Wallace, and Trunin parametric equations is performed. The widely used Larson-Miller parameter was subjected to a detailed analysis. The application of this parameter to the calculation of ultimate long-term strength for steels and alloys is substantiated provided that the laws of exponential dependence on temperature and power dependence on strength for the heat resistance are observed. It is established that the coefficient C in the Larson- Miller equation is a characteristic of the heat resistance and is different for each material. Therefore, the use of a universal constant C = 20 in parametric calculations, as well as an a priori presetting of numerical C values for each individual group of materials, is unacceptable. It is shown in what manner it is possible to determine an exact value of coefficient C for any material of interest as well as to obtain coefficient C depending on stress in case such a dependence is manifested. At present, the calculation of long-term strength characteristics can be performed to a sufficient accuracy using Larson-Miller's parameter and its refinements described therein as well as on the condition that a linear law in logσ- P dependence is observed and calculations in the interpolation range is performed. The use of the presented recommendations makes it possible to obtain a linear parametric logσ- P dependence, which makes it possible to determine to a sufficient accuracy the values of ultimate long-term strength for different materials.

Blue and red shifted temperature dependence of implicit phonon shifts in graphene

NASA Astrophysics Data System (ADS)

Mann, Sarita; Jindal, V. K.

2017-07-01

We have calculated the implicit shift for various modes of frequency in a pure graphene sheet. Thermal expansion and Grüneisen parameter which are required for implicit shift calculation have already been studied and reported. For this calculation, phonon frequencies are obtained using force constants derived from dynamical matrix calculated using VASP code where the density functional perturbation theory (DFPT) is used in interface with phonopy software. The implicit phonon shift shows an unusual behavior as compared to the bulk materials. The frequency shift is large negative (red shift) for ZA and ZO modes and the value of negative shift increases with increase in temperature. On the other hand, blue shift arises for all other longitudinal and transverse modes with a similar trend of increase with increase in temperature. The q dependence of phonon shifts has also been studied. Such simultaneous red and blue shifts in transverse or out plane modes and surface modes, respectively leads to speculation of surface softening in out of plane direction in preference to surface melting.

Application of the compensated Arrhenius formalism to self-diffusion: implications for ionic conductivity and dielectric relaxation.

PubMed

Petrowsky, Matt; Frech, Roger

2010-07-08

Self-diffusion coefficients are measured from -5 to 80 degrees C in a series of linear alcohols using pulsed field gradient NMR. The temperature dependence of these data is studied using a compensated Arrhenius formalism that assumes an Arrhenius-like expression for the diffusion coefficient; however, this expression includes a dielectric constant dependence in the exponential prefactor. Scaling temperature-dependent diffusion coefficients to isothermal diffusion coefficients so that the exponential prefactors cancel results in calculated energies of activation E(a). The exponential prefactor is determined by dividing the temperature-dependent diffusion coefficients by the Boltzmann term exp(-E(a)/RT). Plotting the prefactors versus the dielectric constant places the data on a single master curve. This procedure is identical to that previously used to study the temperature dependence of ionic conductivities and dielectric relaxation rate constants. The energies of activation determined from self-diffusion coefficients in the series of alcohols are strikingly similar to those calculated for the same series of alcohols from both dielectric relaxation rate constants and ionic conductivities of dilute electrolytes. The experimental results are described in terms of an activated transport mechanism that is mediated by relaxation of the solution molecules. This microscopic picture of transport is postulated to be common to diffusion, dielectric relaxation, and ionic transport.

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.

Temperature Dependence of the Thermal Conductivity of Single Wall Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Osman, Mohamed A.; Srivastava, Deepak

2000-01-01

The thermal conductivity of several single wall carbon nanotubes (CNT) has been calculated over a temperature range of 100-500 K using molecular dynamics simulations with Tersoff-Brenner potential for C-C interactions. In all cases, starting from similar values at 100K, thermal conductivities show a peaking behavior before falling off at higher temperatures. The peak position shifts to higher temperatures for nanotubes of larger diameter, and no significant dependence on the tube chirality is observed. It is shown that this phenomenon is due to onset of Umklapp scattering, which shifts to higher temperatures for nanotubes of larger diameter.

Measuring temperature-dependent activation energy in thermally activated processes: a 2D Arrhenius plot method.

PubMed

Li, Jian V; Johnston, Steven W; Yan, Yanfa; Levi, Dean H

2010-03-01

Thermally activated processes are characterized by two key quantities, activation energy (E(a)) and pre-exponential factor (nu(0)), which may be temperature dependent. The accurate measurement of E(a), nu(0), and their temperature dependence is critical for understanding the thermal activation mechanisms of non-Arrhenius processes. However, the classic 1D Arrhenius plot-based methods cannot unambiguously measure E(a), nu(0), and their temperature dependence due to the mathematical impossibility of resolving two unknown 1D arrays from one 1D experimental data array. Here, we propose a 2D Arrhenius plot method to solve this fundamental problem. Our approach measures E(a) at any temperature from matching the first and second moments of the data calculated with respect to temperature and rate in the 2D temperature-rate plane, and therefore is able to unambiguously solve E(a), nu(0), and their temperature dependence. The case study of deep level emission in a Cu(In,Ga)Se(2) solar cell using the 2D Arrhenius plot method reveals clear temperature dependent behavior of E(a) and nu(0), which has not been observable by its 1D predecessors.

Temperature Dependence of Electrical and Thermal Conduction in Single Silver Nanowire

DTIC Science & Technology

2015-06-02

Methods section. After knowing the geometrical sizes of the films, the electrical resistivity can be calculated . The temper- ature dependent electrical...plane spacing for peaks (111), (220) and (311) are 2.3616 Å, 1.4518 Å and 1.2287 Å respectively. The corresponding lattice constant can be calculated ...21 nm). So the upper limit of the thermal conductivity ( C vl 3ph vκ = /, ) is calculated as 12.3 W/K·m at 36 K. The phonon mean free path should

FP-LAPW calculations of equation of state and elastic properties of α and β phases of tungsten carbide at high pressure

NASA Astrophysics Data System (ADS)

Mishra, Vinayak; Chaturvedi, Shashank

2013-03-01

Tungsten carbide is used in high pressure devices therefore knowledge of its elastic properties and their pressure dependence is of utmost practical importance. In this paper we present first principles results of equation of state and elastic properties of α and β phases of tungsten carbide and compare our results with the available reported experimental results. These calculations have been performed using the FPLAPW method within the framework of density functional theory. Enthalpies of α and β phases of WC have been compared up to 350 GPa to investigate possibility of structural transformation. Density-dependent Grüneisen parameter has been deduced from P-V isotherm using the well-known Slater's formula. High pressure elastic constants of α and β phases of WC have been calculated by applying various distortions to the original crystal structure. The elastic properties such as bulk, shear and Young's moduli have been derived from the calculated elastic constants. Pressure-dependent longitudinal velocity, shear velocity, Debye temperature and melting temperature have been deduced from the elastic properties. These calculated properties are in good agreement with the available experimental results.

Quantum close coupling calculation of transport and relaxation properties for Hg-H2 system

NASA Astrophysics Data System (ADS)

Nemati-Kande, Ebrahim; Maghari, Ali

2016-11-01

Quantum mechanical close coupling calculation of the state-to-state transport and relaxation cross sections have been done for Hg-H2 molecular system using a high-level ab initio potential energy surface. Rotationally averaged cross sections were also calculated to obtain the energy dependent Senftleben-Beenakker cross sections at the energy range of 0.005-25,000 cm-1. Boltzmann averaging of the energy dependent Senftleben-Beenakker cross sections showed the temperature dependency over a wide temperature range of 50-2500 K. Interaction viscosity and diffusion coefficients were also calculated using close coupling cross sections and full classical Mason-Monchick approximation. The results were compared with each other and with the available experimental data. It was found that Mason-Monchick approximation for viscosity is more reliable than diffusion coefficient. Furthermore, from the comparison of the experimental diffusion coefficients with the result of the close coupling and Mason-Monchick approximation, it was found that the Hg-H2 potential energy surface used in this work can reliably predict diffusion coefficient data.

A Time Dependent Model of HD209458b

NASA Astrophysics Data System (ADS)

Iro, N.; Bézard, B.; Guillot, T.

2004-12-01

We developed a time-dependent radiative model for the atmosphere of HD209458b to investigate its thermal structure and chemical composition. Time-dependent temperature profiles were calculated, using a uniform zonal wind modelled as a solid body rotation. We predict day/night temperature variations of 600K around 0.1 bar, for a 1 km/s wind velocity, in good agreement with the predictions by Showman & Guillot (2002). On the night side, the low temperature allows the sodium to condense. Depletion of sodium in the morning limb may explain the lower than expected abundance found by Charbonneau et al. (2002).

Temperature dependent electrical characteristics of Zn/ZnSe/n-GaAs/In structure

NASA Astrophysics Data System (ADS)

Sağlam, M.; Güzeldir, B.

2016-04-01

We have reported a study of the I-V characteristics of Zn/ZnSe/n-GaAs/In sandwich structure in a wide temperature range of 80-300 K by a step of 20 K, which are prepared by Successive Ionic Layer Adsorption and Reaction (SILAR) method. The main electrical parameters, such as ideality factor and zero-bias barrier height determined from the forward bias I-V characteristics were found strongly depend on temperature and when the increased, the n decreased with increasing temperature. The ideality factor and barrier height values as a function of the sample temperature have been attributed to the presence of the lateral inhomogeneities of the barrier height. Furthermore, the series resistance have been calculated from the I-V measurements as a function of temperature dependent.

Anisotropic electrodynamics of type-II Weyl semimetal candidate WTe 2

DOE PAGES

Frenzel, A. J.; Homes, C. C.; Gibson, Q. D.; ...

2017-06-30

We investigated the ab-plane optical properties of single crystals of WTe 2 for light polarized parallel and perpendicular to the W-chain axis over a broad range of frequency and temperature. At far-infrared frequencies, we observed a striking dependence of the reflectance edge on light polarization, corresponding to anisotropy of the carrier effective masses. We quantitatively studied the temperature dependence of the plasma frequency, revealing a modest increase of the effective mass anisotropy in the ab plane upon cooling. We also found strongly anisotropic interband transitions persisting to high photon energies. These results were analyzed by comparison with ab initio calculations.more » The calculated and measured plasma frequencies agree to within 10% for both polarizations, while the calculated interband conductivity shows excellent agreement with experiment.« less

New Examination of the Traditional Raman Lidar Technique II: Evaluating the Ratios for Water Vapor and Aerosols

NASA Technical Reports Server (NTRS)

Whiteman, David N.

2003-01-01

In a companion paper, the temperature dependence of Raman scattering and its influence on the Raman and Rayleigh-Mie lidar equations was examined. New forms of the lidar equation were developed to account for this temperature sensitivity. Here those results are used to derive the temperature dependent forms of the equations for the water vapor mixing ratio, aerosol scattering ratio, aerosol backscatter coefficient, and extinction to backscatter ratio (Sa). The error equations are developed, the influence of differential transmission is studied and different laser sources are considered in the analysis. The results indicate that the temperature functions become significant when using narrowband detection. Errors of 5% and more can be introduced in the water vapor mixing ratio calculation at high altitudes and errors larger than 10% are possible for calculations of aerosol scattering ratio and thus aerosol backscatter coefficient and extinction to backscatter ratio.

Communication: Rigorous quantum dynamics of O + O{sub 2} exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients

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

Li, Yaqin; Sun, Zhigang, E-mail: zsun@dicp.ac.cn, E-mail: dawesr@mst.edu, E-mail: hguo@unm.edu; Center for Advanced Chemical Physics, University of Science and Technology of China, 96 Jinzhai Road, Hefei 230026

2014-08-28

The kinetics and dynamics of several O + O{sub 2} isotope exchange reactions have been investigated on a recently determined accurate global O{sub 3} potential energy surface using a time-dependent wave packet method. The agreement between calculated and measured rate coefficients is significantly improved over previous work. More importantly, the experimentally observed negative temperature dependence of the rate coefficients is for the first time rigorously reproduced theoretically. This negative temperature dependence can be attributed to the absence in the new potential energy surface of a submerged “reef” structure, which was present in all previous potential energy surfaces. In addition, contributionsmore » of rotational excited states of the diatomic reactant further accentuate the negative temperature dependence.« less

Thermal modeling of lesion growth with radiofrequency ablation devices

PubMed Central

Chang, Isaac A; Nguyen, Uyen D

2004-01-01

Background Temperature is a frequently used parameter to describe the predicted size of lesions computed by computational models. In many cases, however, temperature correlates poorly with lesion size. Although many studies have been conducted to characterize the relationship between time-temperature exposure of tissue heating to cell damage, to date these relationships have not been employed in a finite element model. Methods We present an axisymmetric two-dimensional finite element model that calculates cell damage in tissues and compare lesion sizes using common tissue damage and iso-temperature contour definitions. The model accounts for both temperature-dependent changes in the electrical conductivity of tissue as well as tissue damage-dependent changes in local tissue perfusion. The data is validated using excised porcine liver tissues. Results The data demonstrate the size of thermal lesions is grossly overestimated when calculated using traditional temperature isocontours of 42°C and 47°C. The computational model results predicted lesion dimensions that were within 5% of the experimental measurements. Conclusion When modeling radiofrequency ablation problems, temperature isotherms may not be representative of actual tissue damage patterns. PMID:15298708

History dependent crystallization of Zr41Ti14Cu12Ni10Be23 melts

NASA Astrophysics Data System (ADS)

Schroers, Jan; Johnson, William L.

2000-07-01

The crystallization of Zr41Ti14Cu12Ni10Be23 (Vit 1) melts during constant heating is investigated. (Vit 1) melts are cooled with different rates into the amorphous state and the crystallization temperature upon subsequent heating is studied. In addition, Vit 1 melts are cooled using a constant rate to different temperatures and subsequently heated from this temperature with a constant rate. We investigate the influence of the temperature to which the melt was cooled on the crystallization temperature measured upon heating. In both cases the onset temperature of crystallization shows strong history dependence. This can be explained by an accumulating process during cooling and heating. An attempt is made to consider this process in a simple model by steady state nucleation and subsequent growth of the nuclei which results in different crystallization kinetics during cooling or heating. Calculations show qualitative agreement with the experimental results. However, calculated and experimental results differ quantitatively. This difference can be explained by a decomposition process leading to a nonsteady nucleation rate which continuously increases with decreasing temperature.

Polynomial coefficients for calculating O2 Schumann-Runge cross sections at 0.5/cm resolution

NASA Technical Reports Server (NTRS)

Minschwaner, K.; Anderson, G. P.; Hall, L. A.; Yoshino, K.

1992-01-01

O2 cross sections from 49,000 to 57,000/cm have been fitted with temperature dependent polynomial expressions, providing an accurate and efficient means of determining Schumann-Runge band cross sections for temperatures between 130 and 500 K. The least squares fits were carried out on a 0.5/cm spectral grid, using cross sections obtained from a Schumann-Runge line-by-line model that incorporates the most recent spectroscopic data. The O2 cross sections do not include the underlying Herzberg continuum, but they do contain contributions from the temperature dependent Schumann-Runge continuum. The cross sections are suitable for use in UV transmission calculations at high spectral resolution. They should also prove useful for updating existing parameterizations of ultraviolet transmission and O2 photolysis.

Improved Multi-Axial, Temperature and Time Dependent (MATT) Failure Model

NASA Technical Reports Server (NTRS)

Richardson, D. E.; Anderson, G. L.; Macon, D. J.

2002-01-01

An extensive effort has recently been completed by the Space Shuttle's Reusable Solid Rocket Motor (RSRM) nozzle program to completely characterize the effects of multi-axial loading, temperature and time on the failure characteristics of three filled epoxy adhesives (TIGA 321, EA913NA, EA946). As part of this effort, a single general failure criterion was developed that accounted for these effects simultaneously. This model was named the Multi- Axial, Temperature, and Time Dependent or MATT failure criterion. Due to the intricate nature of the failure criterion, some parameters were required to be calculated using complex equations or numerical methods. This paper documents some simple but accurate modifications to the failure criterion to allow for calculations of failure conditions without complex equations or numerical techniques.

The role of electron-phonon interactions on the coherence lifetime of monolayer transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Stevens, C. E.; Dey, P.; Paul, J.; Wang, Z.; Zhang, H.; Romero, A. H.; Shan, J.; Hilton, D. J.; Karaiskaj, D.

2017-10-01

We investigate the excitonic dephasing of transition metal dichalcogenides, namely MoS2, MoSe2 and WSe2 atomic monolayer thick and bulk crystals, in order to understand the factors that determine the optical coherence in these materials. Coherent nonlinear optical spectroscopy, temperature dependent absorption combined with theoretical calculations of the phonon spectra, reveal the important role electron-phonon interactions plat in dephasing process. The temperature dependence of the electronic band gap and the excitonic linewidth combined with 'ab initio' calculations of the phonon energies and the phonon density of state reveal strong interaction with the E‧ and E″ phonon modes.

The role of electron-phonon interactions on the coherence lifetime of monolayer transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Stevens, C. E.; Dey, P.; Paul, J.; Wang, Z.; Zhang, H.; Romero, A. H.; Shan, J.; Hilton, D. J.; Karaiskaj, D.

2017-06-01

We investigate the excitonic dephasing of transition metal dichalcogenides, namely MoS2, MoSe2 and WSe2 atomic monolayer thick and bulk crystals, in order to understand the factors that determine the optical coherence in these materials. Coherent nonlinear optical spectroscopy, temperature dependent absorption combined with theoretical calculations of the phonon spectra, reveal the important role electron-phonon interactions plat in dephasing process. The temperature dependence of the electronic band gap and the excitonic linewidth combined with ‘ab initio’ calculations of the phonon energies and the phonon density of state reveal strong interaction with the E’ and E” phonon modes.

Temperature evolution of the structural properties of monodomain ferroelectric thin film

NASA Astrophysics Data System (ADS)

Janolin, Pierre-Eymeric; Le Marrec, Françoise; Chevreul, Jacques; Dkhil, Brahim

2007-05-01

The structural evolution of epitaxial monodomain (only 180° domains) ferroelectric PbTiO3 thin film has been investigated, using high-resolution, temperature-dependent, x-ray diffraction. The full set of lattice parameters was obtained from room temperature up to 850K. It allowed the calculation of the different strains stored in the film at room temperature, underlying the difference between the mechanical strain and the misfit strain. The evolution of the misfit strain as a function of temperature was also calculated and was found to be consistent with the theoretical temperature-misfit strain phase diagram. These data strongly suggest that the film remains ferroelectric and tetragonal up to 940K.

Sorption Properties of Iron-Magnesium and Nickel-Magnesium Mg2FeH6 and Mg2NiH4 Hydrides

NASA Astrophysics Data System (ADS)

Matysina, Z. A.; Zaginaichenko, S. Yu.; Shchur, D. V.; Gabdullin, M. T.

2016-06-01

Based on molecular-kinetic representations, theory of hydrogen absorption-desorption processes in binary Mg-Fe and Mg-Ni alloys is developed. Free energies of hydrides of these alloys are calculated. Equations of their thermodynamically equilibrium state determining the P-T-c diagrams are derived. A temperature dependence of the desorbed hydrogen concentration is established. A maximal desorption temperature is estimated. The state diagrams determining the concentration dependence of the maximal desorption temperature are constructed. Isopleths and isotherms of hydrogen solubility in the alloys are calculated. The possibility of manifestation of the hysteresis effect in hydrogen solubility isotherms is revealed and the decrease of the width and length of a hysteresis loop with increasing temperature is demonstrated together with the influence of the magnesium hydrate MgH2 in Mg2FeH6 samples and running of chemical reactions on the behavior of the isotherms and the occurrence of bends and jumps in them. All established functional dependences of the sorption properties of the examined alloys are compared with experimental data available from the literature.

A first-principles study of elastic and diffusion properties of magnesium based alloys

NASA Astrophysics Data System (ADS)

Ganeshan, Swetha

2011-12-01

In this thesis, the influence of alloying elements on the elastic and diffusion properties of Magnesium (Mg) has been studied based on first-principles density functional theory. The stress-strain method has been used to predict the elastic constants of the Mg based alloys studied herein. This method involves calculating the resultant change in stress due to application of strain. The validity of this method has been successfully tested for both 0K as well as at finite temperatures. The elastic constants predicted in this work have been correlated to ductility, fracture toughness, stiffness, elastic anisotropy and bond directionality, thus providing a better understanding of the influence of alloying elements on the mechanical and physical properties of Mg. Elastic constants, as a function of temperature have been predicted using first-principles quasi-static approximation. In this approach elastic stiffness coefficients calculated with respect to volume (cij( V)) have been correlated to the equilibrium volume as a function of temperature V(T) from phonon calculations to obtain temperature dependence of elastic stiffness coefficients cij(T). To compare our calculated temperature dependent elastic constants with that of experiments an isentropic correction term has been introduced. It is seen that the influence of this isentropic correction term on the elastic constants becomes significant at high temperatures. The quasi-static approximation has been primarily applied to calculate temperature dependent elastic constants of Mg2Ge, Mg2Si, Mg 2Sn and Mg2Pb. In the case of dilute Mg alloys, a 36 atom supercell with 35 atoms of Mg and one atom of the alloying impurity has been used for calculating the corresponding elastic constants. It is seen that there is a direct correspondence between the trends in the elastic constants and the lattice parameters of all the Mg based alloys studied herein. Elements that cause a decrease (increase) in the lattice constants result in an increase (decrease) in the bulk modulus. Self-diffusion calculations of Mg have been performed within both LDA and GGA. It is seen that, in the absence of surface corrections, while results of the two approximations (i.e. LDA and GGA) bound experimental data, better agreement is seen with respect to results from LDA, in comparison with experimental measurements. The effect of thermal expansion on the diffusivity of Mg has been studied using both HA and QHA. It is seen that the influence of anharmonicity on the diffusivity of Mg is negligible. Self-diffusion of Mg is faster in the basal plane than between adjacent basal planes. Partial correlation factors corresponding to the diffusion of a Mg atom from one basal plane to the adjacent basal plane, i.e. fBx and fBz, decrease with temperature whereas the partial correlation factor corresponding to the diffusion of Mg atom within the basal plane, i.e. fAx , increases with temperature. The ratio of jump frequencies w⊥/w∥ for self-diffusion of Mg increase with increase in temperature. The method used to calculate self-diffusion coefficients has been extended to compute impurity diffusion coefficients of Al, Ca, Sn and Zn in Mg. For these calculations, a 36 atom supercell with 1 vacant site and 1 impurity has been used. The 8-frequencey model has been implemented to obtain the different atom jump frequencies in order to calculate impurity diffusion coefficients in Mg. The trend in the impurity diffusion coefficients, with the exception of DZn-Mg is as follows: D Mg-Ca>DMg>DMg-Sn> DMg-Al. For impurity diffusion of Zn in Mg, at high temperatures DMg-Zn overlaps with that of DMg-Al , while at low temperatures it overlaps with that of D Mg-Sn. The different atom jump frequencies computed during the diffusion calculations are seen to be temperature dependent, increasing with increase in temperature. The correlation factors for all the alloy systems considered herein, is close to 1. This is expected to be due to the close packing of Mg lattice. (Abstract shortened by UMI.)

Thermodynamics of spin ice in staggered and direct (along the [111] axis) fields in the cluster approximation

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

Zinenko, V. I., E-mail: zvi@iph.krasn.ru; Pavlovskii, M. S.

We have analyzed the low-temperature thermodynamic properties of spin ice in the staggered and direct (acting along the [111] axis) fields for rare-earth oxides with the chalcolamprite structure and general formula Re{sub 2}{sup 3+}Me{sub 2}{sup 4+}O{sub 7}{sup 2-}. Calculations have been performed in the cluster approximation. The results have been compared with experimental temperature dependences of heat capacity and entropy for Dy{sub 2}Ti{sub 2}O{sub 7} compound for different values of the external field in the [111] direction. The experimental data and calculated results have also been compared for the Pr{sub 2}Ru{sub 2}O{sub 7} compound with the antiferromagnetic ordering of magneticmore » moments of ruthenium ions, which gives rise to the staggered field acting on the system of rare-earth ions. The calculated temperature dependences of heat capacity and entropy are in good agreement with experimental data.« less

A computer program for calculating relative-transmissivity input arrays to aid model calibration

USGS Publications Warehouse

Weiss, Emanuel

1982-01-01

A program is documented that calculates a transmissivity distribution for input to a digital ground-water flow model. Factors that are taken into account in the calculation are: aquifer thickness, ground-water viscosity and its dependence on temperature and dissolved solids, and permeability and its dependence on overburden pressure. Other factors affecting ground-water flow are indicated. With small changes in the program code, leakance also could be calculated. The purpose of these calculations is to provide a physical basis for efficient calibration, and to extend rational transmissivity trends into areas where model calibration is insensitive to transmissivity values.

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

Yu, Dae Jung; Lee, Dong-Hun; Kim, Kihong

We study theoretically the linear mode conversion between electromagnetic waves and Langmuir waves in warm, stratified, and unmagnetized plasmas, using a numerically precise calculation based on the invariant imbedding method. We verify that the principle of reciprocity for the forward and backward mode conversion coefficients holds precisely regardless of temperature. We also find that the temperature dependence of the mode conversion coefficient is substantially stronger than that previously reported. Depending on the wave frequency and the incident angle, the mode conversion coefficient is found to increase or decrease with the increase of temperature.

On the magnon interaction in Haematite. 2: Magnon energy of the acoustical mode and magnetic critical fields

NASA Technical Reports Server (NTRS)

Bonavito, N. L.; Nagai, O.; Tanaka, T.

1975-01-01

Previous spin wave theories of the antiferromagnet hematite were extended. The behavior of thermodynamic quantities around the Morin transition temperature was studied, and the latent heat of the Morin transition was calculated. The temperature dependence of the antiferromagnetic resonance frequency and the parallel and perpendicular critical spin-flop magnetic fields were calculated. It was found that the theory agrees well with experiment.

Temperature dependence of thermal pressure for NaCl

NASA Astrophysics Data System (ADS)

Singh, Chandra K.; Pande, Brijesh K.; Pandey, Anjani K.

2018-05-01

Engineering applications of the materials can be explored upto the desired limit of accuracy with the better knowledge of its mechanical and thermal properties such as ductility, brittleness and Thermal Pressure. For the resistance to fracture (K) and plastic deformation (G) the ratio K/G is treated as an indication of ductile or brittle character of solids. In the present work we have tested the condition of ductility and brittleness with the calculated values of K/G for the NaCl. It is concluded that the nature of NaCl can be predicted upto high temperature simply with the knowledge of its elastic stiffness constant only. Thermoelastic properties of materials at high temperature is directly related to thermal pressure and volume expansion of the materials. An expression for the temperature dependence of thermal pressure is formulated using basic thermodynamic identities. It is observed that thermal pressure ΔPth calculated for NaCl by using Kushwah formulation is in good agreement with the experimental values also the thermal pressure increases with the increase in temperature.

Inverse temperature dependence in the diastereoselective addition of Grignard reagents to a tetrahydrofurfural.

PubMed

Mowat, Jeffrey; Kang, Baldip; Fonovic, Branden; Dudding, Travis; Britton, Robert

2009-05-21

A remarkable example of inverse-temperature-dependent diastereoselectivity was uncovered while investigating the addition of Grignard reagents to a 3-hydroxytetrahydrofurfural. The free hydroxyl group in the tetrahydrofurfural was found to play a key role in these processes, a result corroborated through a series of DFT calculations that also highlighted an entropic preference for the formation of one diastereomer.

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.

High-temperature magnetostructural transition in van der Waals-layered α - MoCl 3

DOE PAGES

McGuire, Michael A.; Yan, Jiaqiang; Lampen-Kelley, Paula; ...

2017-11-07

Here, the crystallographic and magnetic properties of the cleavable 4d 3 transition metal compound α–MoCl 3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using temperature dependent x-ray diffraction, Raman spectroscopy, and magnetization measurements. A structural phase transition occurs near 585 K, at which the Mo-Mo dimers present at room temperature are broken. A nearly regular honeycomb net of Mo is observed above the transition, and an optical phonon associated with the dimerization instability is identified in the Raman data and in first-principles calculations. The crystals are diamagneticmore » at room temperature in the dimerized state, and the magnetic susceptibility increases sharply at the structural transition. Moderately strong paramagnetism in the high-temperature structure indicates the presence of local moments on Mo. This is consistent with results of spin-polarized density functional theory calculations using the low- and high-temperature structures. Above the magnetostructural phase transition the magnetic susceptibility continues to increase gradually up to the maximum measurement temperature of 780 K, with a temperature dependence that suggests two-dimensional antiferromagnetic correlations.« less

High-temperature magnetostructural transition in van der Waals-layered α -MoCl3

NASA Astrophysics Data System (ADS)

McGuire, Michael A.; Yan, Jiaqiang; Lampen-Kelley, Paula; May, Andrew F.; Cooper, Valentino R.; Lindsay, Lucas; Puretzky, Alexander; Liang, Liangbo; KC, Santosh; Cakmak, Ercan; Calder, Stuart; Sales, Brian C.

2017-11-01

The crystallographic and magnetic properties of the cleavable 4 d3 transition metal compound α -MoCl3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using temperature dependent x-ray diffraction, Raman spectroscopy, and magnetization measurements. A structural phase transition occurs near 585 K, at which the Mo-Mo dimers present at room temperature are broken. A nearly regular honeycomb net of Mo is observed above the transition, and an optical phonon associated with the dimerization instability is identified in the Raman data and in first-principles calculations. The crystals are diamagnetic at room temperature in the dimerized state, and the magnetic susceptibility increases sharply at the structural transition. Moderately strong paramagnetism in the high-temperature structure indicates the presence of local moments on Mo. This is consistent with results of spin-polarized density functional theory calculations using the low- and high-temperature structures. Above the magnetostructural phase transition the magnetic susceptibility continues to increase gradually up to the maximum measurement temperature of 780 K, with a temperature dependence that suggests two-dimensional antiferromagnetic correlations.

Characteristics of energy harvesting using BaTiO3/Cu laminates with changes in temperature

NASA Astrophysics Data System (ADS)

Mori, K.; Takeuchi, H.; Narita, F.

2018-03-01

The energy harvesting characteristics of piezoelectric/copper (BaTiO3/Cu) laminates rising from sharp temperature changes were investigated both numerically and experimentally. First, a phase field simulation was performed to determine the temperature-dependent piezoelectric coefficient and permittivity values. Then, the output voltages of the BaTiO3/Cu laminates were calculated for variations from room temperature to either a cryogenic temperature (77 K) or a higher temperature (333 K) using a 3D finite element simulation with the properties calculated from the phase field simulation. Finally, the output voltages of the piezoelectric BaTiO3/Cu laminates were measured for the same temperature changes and were compared to the simulation results.

On the temperature dependence of flammability limits of gases.

PubMed

Kondo, Shigeo; Takizawa, Kenji; Takahashi, Akifumi; Tokuhashi, Kazuaki

2011-03-15

Flammability limits of several combustible gases were measured at temperatures from 5 to 100 °C in a 12-l spherical flask basically following ASHRAE method. The measurements were done for methane, propane, isobutane, ethylene, propylene, dimethyl ether, methyl formate, 1,1-difluoroethane, ammonia, and carbon monoxide. As the temperature rises, the lower flammability limits are gradually shifted down and the upper limits are shifted up. Both the limits shift almost linearly to temperature within the range examined. The linear temperature dependence of the lower flammability limits is explained well using a limiting flame temperature concept at the lower concentration limit (LFL)--'White's rule'. The geometric mean of the flammability limits has been found to be relatively constant for many compounds over the temperature range studied (5-100 °C). Based on this fact, the temperature dependence of the upper flammability limit (UFL) can be predicted reasonably using the temperature coefficient calculated for the LFL. However, some compounds such as ethylene and dimethyl ether, in particular, have a more complex temperature dependence. Copyright © 2011 Elsevier B.V. All rights reserved.

Determination of the electromechanical coupling factor of gallium orthophosphate (GaPO4) and its influence on resonance-frequency temperature dependencies.

PubMed

Nosek, Jaroslav; Pustka, Martin

2006-01-01

The quartz homeotype gallium orthophosphate (GaPO4) is a representative of piezoelectric single crystals of large electromechanical coupling factor. It is known that its coupling factor kappa26 associated with the resonators vibrating in the thickness-shear mode is approximately two times greater than that of quartz. This property increases the spacing between the series and parallel resonance frequencies of resonators, as well as the difference between the resonance frequency temperature dependencies of the fundamental and harmonic resonance frequencies of resonators vibrating in the thickness-shear mode. In this paper, the methods for determination of the coupling factor kappa26 are presented, and the computed values are compared with the measured ones. The influence of the coupling factor to the resonance-frequency temperature dependencies of the fundamental and third harmonics of selected rotated Y-cut GaPO4 resonators vibrating in the thickness-shear mode is presented. The purely elastic case for a laterally unbounded plate, which corresponds closely to the limiting case of high harmonic resonance frequency-temperature behavior was assumed for the calculations. The computed temperature coefficients for the Y-cut orientation and calculated turnover point temperatures TTP for different (YX1) orientations are presented.

Forward Current Transport Mechanisms of Ni/Au—InAlN/AlN/GaN Schottky Diodes

NASA Astrophysics Data System (ADS)

Wang, Xiao-Feng; Shao, Zhen-Guang; Chen, Dun-Jun; Lu, Hai; Zhang, Rong; Zheng, You-Dou

2014-05-01

We fabricate two Ni/Au-In0.17Al0.83N/AlN/GaN Schottky diodes on substrates of sapphire and Si, respectively, and investigate their forward-bias current transport mechanisms by temperature-dependent current-voltage measurements. In the temperature range of 300-485 K, the Schottky barrier heights (SBHs) calculated by using the conventional thermionic-emission (TE) model are strongly positively dependent on temperature, which is in contrast to the negative-temperature-dependent characteristic of traditional semiconductor Schottky diodes. By fitting the forward-bias I-V characteristics using different current transport models, we find that the tunneling current model can describe generally the I-V behaviors in the entire measured range of temperature. Under the high forward bias, the traditional TE mechanism also gives a good fit to the measured I-V data, and the actual barrier heights calculated according to the fitting TE curve are 1.434 and 1.413 eV at 300K for InAlN/AlN/GaN Schottky diodes on Si and the sapphire substrate, respectively, and the barrier height shows a slightly negative temperature coefficient. In addition, a formula is given to estimate SBHs of Ni/Au—InAlN/AlN/GaN Schottky diodes taking the Fermi-level pinning effect into account.

Analysis Method of Friction Torque and Weld Interface Temperature during Friction Process of Steel Friction Welding

NASA Astrophysics Data System (ADS)

Kimura, Masaaki; Inoue, Haruo; Kusaka, Masahiro; Kaizu, Koichi; Fuji, Akiyoshi

This paper describes an analysis method of the friction torque and weld interface temperature during the friction process for steel friction welding. The joining mechanism model of the friction welding for the wear and seizure stages was constructed from the actual joining phenomena that were obtained by the experiment. The non-steady two-dimensional heat transfer analysis for the friction process was carried out by calculation with FEM code ANSYS. The contact pressure, heat generation quantity, and friction torque during the wear stage were calculated using the coefficient of friction, which was considered as the constant value. The thermal stress was included in the contact pressure. On the other hand, those values during the seizure stage were calculated by introducing the coefficient of seizure, which depended on the seizure temperature. The relationship between the seizure temperature and the relative speed at the weld interface in the seizure stage was determined using the experimental results. In addition, the contact pressure and heat generation quantity, which depended on the relative speed of the weld interface, were solved by taking the friction pressure, the relative speed and the yield strength of the base material into the computational conditions. The calculated friction torque and weld interface temperatures of a low carbon steel joint were equal to the experimental results when friction pressures were 30 and 90 MPa, friction speed was 27.5 s-1, and weld interface diameter was 12 mm. The calculation results of the initial peak torque and the elapsed time for initial peak torque were also equal to the experimental results under the same conditions. Furthermore, the calculation results of the initial peak torque and the elapsed time for initial peak torque at various friction pressures were equal to the experimental results.

Temperature Dependence in the Terahertz Spectrum of Nicotinamide: Anharmonicity and Hydrogen-Bonded Network.

PubMed

Takahashi, Masae; Okamura, Nubuyuki; Fan, Xinyi; Shirakawa, Hitoshi; Minamide, Hiroaki

2017-04-06

We have investigated the terahertz-spectral property of nicotinamide focusing on the temperature dependence in the range of 14-300 K. We observed that almost all peaks in the terahertz spectrum of the nicotinamide crystal showed a remarkable shift with temperature, whereas the lowest-frequency peak at 34.8 cm -1 showed a negligible shift with temperature. By analyzing the terahertz spectrum with the dispersion-corrected density functional theory calculations, we found that the difference in the temperature dependence of the peak shift is well understood in terms of the presence/absence of stretching vibration of the intermolecular hydrogen bond in the mode and the change of cell parameters. The anharmonicity in the dissociation potential energy of very weak intermolecular hydrogen bonding causes the remarkable peak shift with temperature in the terahertz spectrum of nicotinamide. This finding suggests that the assignment and identification of peaks in the terahertz spectrum are systematically enabled by temperature-dependent measurements.

Measured and predicted air temperatures at basin to regional scales in the southern Appalachian mountains

Treesearch

Paul V. Bolstad; Lloyd Swift; Fred Collins; Jacques Regniere

1998-01-01

Landscape and temporal patterns of temperature were observed for local (13 station) and regional (35 station) networks in the Southern Appalachian mountains of North America. Temperatures decreased with altitude at mean rates of 7EC/km (maximum temperature) and 3EC/km (minimum temperature). Daily lapse rates depended on the method and stations used in the calculations...

Have the temperature time series a structural change after 1998?

NASA Astrophysics Data System (ADS)

Werner, Rolf; Valev, Dimitare; Danov, Dimitar

2012-07-01

The global and hemisphere temperature GISS and Hadcrut3 time series were analysed for structural changes. We postulate the continuity of the preceding temperature function depending from the time. The slopes are calculated for a sequence of segments limited by time thresholds. We used a standard method, the restricted linear regression with dummy variables. We performed the calculations and tests for different number of thresholds. The thresholds are searched continuously in determined time intervals. The F-statistic is used to obtain the time points of the structural changes.

Temperature shift of intraband absorption peak in tunnel-coupled QW structure

NASA Astrophysics Data System (ADS)

Akimov, V.; Firsov, D. A.; Duque, C. A.; Tulupenko, V.; Balagula, R. M.; Vinnichenko, M. Ya.; Vorobjev, L. E.

2017-04-01

An experimental study of the intersubband light absorption by the 100-period GaAs/Al0.25Ga0.75As double quantum well heterostructure doped with silicon is reported and interpreted. Small temperature redshift of the 1-3 intersubband absorption peak is detected. Numerical calculations of the absorption coefficient including self-consistent Hartree calculations of the bottom of the conduction band show good agreement with the observed phenomena. The temperature dependence of energy gap of the material and the depolarization shift should be accounted for to explain the shift.

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).

Enzymology below 200 K: The kinetics and thermodynamics of the photochemistry catalyzed by protochlorophyllide oxidoreductase

PubMed Central

Heyes, Derren J.; Ruban, Alexander V.; Wilks, Helen M.; Hunter, C. Neil

2002-01-01

The chlorophyll biosynthesis enzyme protochlorophyllide reductase (POR) catalyzes the light-dependent reduction of protochlorophyllide (Pchlide) into chlorophyllide in the presence of NADPH. As POR is light-dependent, catalysis can be initiated by illumination of the enzyme-substrate complex at low temperatures, making it an attractive model for studying aspects of biological proton and hydride transfers. The early stages in the photoreduction, involving Pchlide binding and an initial photochemical reaction, have been studied in vitro by using low-temperature fluorescence and absorbance measurements. Formation of the ternary POR-NADPH-Pchlide complex produces red shifts in the fluorescence and absorbance maxima of Pchlide, allowing the dissociation constant for Pchlide binding to be measured. We demonstrate that the product of an initial photochemical reaction, which can occur below 200 K, is a nonfluorescent intermediate with a broad absorbance band at 696 nm (A696) that is suggested to represent an ion radical complex. The temperature dependence of the rate of A696 formation has allowed the activation energy for the photochemical step to be calculated and has shown that POR catalysis can proceed at much lower temperatures than previously thought. Calculations of differences in free energy between various reaction intermediates have been calculated; these, together with the quantum efficiency for Pchlide conversion, suggest a quantitative model for the thermodynamics of the light-driven step of Pchlide reduction. PMID:12177453

Temperature dependence of electrical characteristics of Pt/GaN Schottky diode fabricated by UHV e-beam evaporation.

PubMed

Kumar, Ashish; Arafin, Shamsul; Amann, Markus Christian; Singh, Rajendra

2013-11-15

Temperature-dependent electrical characterization of Pt/n-GaN Schottky barrier diodes prepared by ultra high vacuum evaporation has been done. Analysis has been made to determine the origin of the anomalous temperature dependence of the Schottky barrier height, the ideality factor, and the Richardson constant calculated from the I-V-T characteristics. Variable-temperature Hall effect measurements have been carried out to understand charge transport at low temperature. The modified activation energy plot from the barrier inhomogeneity model has given the value of 32.2 A/(cm2 K2) for the Richardson constant A** in the temperature range 200 to 380 K which is close to the known value of 26.4A/(cm2 K2) for n-type GaN.

The spatial variability of coastal surface water temperature during upwelling. [in Lake Superior

NASA Technical Reports Server (NTRS)

Scarpace, F. L.; Green, T., III

1979-01-01

Thermal scanner imagery acquired during a field experiment designed to study an upwelling event in Lake Superior is investigated. Temperature data were measured by the thermal scanner, with a spatial resolution of 7 m. These data were correlated with temperatures measured from boats. One- and two-dimensional Fourier transforms of the data were calculated and temperature variances as a function of wavenumber were plotted. A k-to-the-minus-three dependence of the temperature variance on wavenumber was found in the wavenumber range of 1-25/km. At wavenumbers greater than 25/km, a k-to-the-minus-five-thirds dependence was found.

Semi-empirical calculations of line-shape parameters and their temperature dependences for the ν6 band of CH3D perturbed by N2

NASA Astrophysics Data System (ADS)

Dudaryonok, A. S.; Lavrentieva, N. N.; Buldyreva, J.

2018-06-01

(J, K)-line broadening and shift coefficients with their temperature-dependence characteristics are computed for the perpendicular (ΔK = ±1) ν6 band of the 12CH3D-N2 system. The computations are based on a semi-empirical approach which consists in the use of analytical Anderson-type expressions multiplied by a few-parameter correction factor to account for various deviations from Anderson's theory approximations. A mathematically convenient form of the correction factor is chosen on the basis of experimental rotational dependencies of line widths, and its parameters are fitted on some experimental line widths at 296 K. To get the unknown CH3D polarizability in the excited vibrational state v6 for line-shift calculations, a parametric vibration-state-dependent expression is suggested, with two parameters adjusted on some room-temperature experimental values of line shifts. Having been validated by comparison with available in the literature experimental values for various sub-branches of the band, this approach is used to generate massive data of line-shape parameters for extended ranges of rotational quantum numbers (J up to 70 and K up to 20) typically requested for spectroscopic databases. To obtain the temperature-dependence characteristics of line widths and line shifts, computations are done for various temperatures in the range 200-400 K recommended for HITRAN and least-squares fit procedures are applied. For the case of line widths strong sub-branch dependence with increasing K is observed in the R- and P-branches; for the line shifts such dependence is stated for the Q-branch.

Minimization of material inter-diffusion for thermally stable quaternary-capped InAs quantum dot via strain modification

NASA Astrophysics Data System (ADS)

Ghadi, Hemant; Sehara, Navneet; Murkute, Punam; Chakrabarti, Subhananda

2017-05-01

In this study, a theoretical model is developed for investigating the effect of thermal annealing on a single-layer quaternary-capped (In0.21Al0.21Ga0.58As) InAs quantum dot heterostructure (sample A) and compared to a conventional GaAs-capped sample (sample B). Strain, an interfacial property, aids in dot formation; however, it hinders interdiffusion (up to 650 °C), rendering thermal stability to heterostructures. Three diffusing species In/Al/Ga intermix because of the concentration gradient and temperature variation, which is modeled by Fick's law of diffusion. Ground-state energy for both carriers (electron and holes) is calculated by the Schrodinger equation at different annealing temperatures, incorporating strain computed by the concentration-dependent model. Change in activation energy due to strain decreases particle movement, thereby resulting in thermally stable structures at low annealing temperatures. At low temperature, the conduction band near the dot edge slightly decreases, attributed to the comparatively high strain. Calculated results are consistent with the experimental blue-shift i.e. towards lower wavelength of photoluminescence peak on the same sample with increasing annealing temperatures. Cross-sectional transmission microscopy (TEM) images substantiate the existence of dot till 800 °C for sample (A). With increasing annealing temperature, interdiffusion and dot sublimation are observed in XTEM images of samples A and B. Strain calculated from high-resolution X-ray diffraction (HRXRD) peaks and its decline with increasing temperature are in agreement with that calculated by the model. For highlighting the benefits of quaternary capping, InAlGaAs capping is theoretically and experimentally compared to GaAs capping. Concentration-dependent strain energy is calculated at every point and is further used for computing material interdiffusion, band profiles, and photoluminescence peak wavelength, which can provide better insights into strain energy behavior with temperature and help in the better understanding of thermal annealing.

Joint distribution of temperature and precipitation in the Mediterranean, using the Copula method

NASA Astrophysics Data System (ADS)

Lazoglou, Georgia; Anagnostopoulou, Christina

2018-03-01

This study analyses the temperature and precipitation dependence among stations in the Mediterranean. The first station group is located in the eastern Mediterranean (EM) and includes two stations, Athens and Thessaloniki, while the western (WM) one includes Malaga and Barcelona. The data was organized in two time periods, the hot-dry period and the cold-wet one, composed of 5 months, respectively. The analysis is based on a new statistical technique in climatology: the Copula method. Firstly, the calculation of the Kendall tau correlation index showed that temperatures among stations are dependant during both time periods whereas precipitation presents dependency only between the stations located in EM or WM and only during the cold-wet period. Accordingly, the marginal distributions were calculated for each studied station, as they are further used by the copula method. Finally, several copula families, both Archimedean and Elliptical, were tested in order to choose the most appropriate one to model the relation of the studied data sets. Consequently, this study achieves to model the dependence of the main climate parameters (temperature and precipitation) with the Copula method. The Frank copula was identified as the best family to describe the joint distribution of temperature, for the majority of station groups. For precipitation, the best copula families are BB1 and Survival Gumbel. Using the probability distribution diagrams, the probability of a combination of temperature and precipitation values between stations is estimated.

Finite-temperature time-dependent variation with multiple Davydov states

NASA Astrophysics Data System (ADS)

Wang, Lu; Fujihashi, Yuta; Chen, Lipeng; Zhao, Yang

2017-03-01

The Dirac-Frenkel time-dependent variational approach with Davydov Ansätze is a sophisticated, yet efficient technique to obtain an accurate solution to many-body Schrödinger equations for energy and charge transfer dynamics in molecular aggregates and light-harvesting complexes. We extend this variational approach to finite temperature dynamics of the spin-boson model by adopting a Monte Carlo importance sampling method. In order to demonstrate the applicability of this approach, we compare calculated real-time quantum dynamics of the spin-boson model with that from numerically exact iterative quasiadiabatic propagator path integral (QUAPI) technique. The comparison shows that our variational approach with the single Davydov Ansätze is in excellent agreement with the QUAPI method at high temperatures, while the two differ at low temperatures. Accuracy in dynamics calculations employing a multitude of Davydov trial states is found to improve substantially over the single Davydov Ansatz, especially at low temperatures. At a moderate computational cost, our variational approach with the multiple Davydov Ansatz is shown to provide accurate spin-boson dynamics over a wide range of temperatures and bath spectral densities.

Effect of tumor properties on energy absorption, temperature mapping, and thermal dose in 13.56-MHz radiofrequency hyperthermia.

PubMed

Prasad, Bibin; Kim, Subin; Cho, Woong; Kim, Suzy; Kim, Jung Kyung

2018-05-01

Computational techniques can enhance personalized hyperthermia-treatment planning by calculating tissue energy absorption and temperature distribution. This study determined the effect of tumor properties on energy absorption, temperature mapping, and thermal dose distribution in mild radiofrequency hyperthermia using a mouse xenograft model. We used a capacitive-heating radiofrequency hyperthermia system with an operating frequency of 13.56 MHz for in vivo mouse experiments and performed simulations on a computed tomography mouse model. Additionally, we measured the dielectric properties of the tumors and considered temperature dependence for thermal properties, metabolic heat generation, and perfusion. Our results showed that dielectric property variations were more dominant than thermal properties and other parameters, and that the measured dielectric properties provided improved temperature-mapping results relative to the property values taken from previous study. Furthermore, consideration of temperature dependency in the bio heat-transfer model allowed elucidation of precise thermal-dose calculations. These results suggested that this method might contribute to effective thermoradiotherapy planning in clinics. Copyright © 2018 Elsevier Ltd. All rights reserved.

High-Resolution Mapping of Thermal History in Polymer Nanocomposites: Gold Nanorods as Microscale Temperature Sensors.

PubMed

Kennedy, W Joshua; Slinker, Keith A; Volk, Brent L; Koerner, Hilmar; Godar, Trenton J; Ehlert, Gregory J; Baur, Jeffery W

2015-12-23

A technique is reported for measuring and mapping the maximum internal temperature of a structural epoxy resin with high spatial resolution via the optically detected shape transformation of embedded gold nanorods (AuNRs). Spatially resolved absorption spectra of the nanocomposites are used to determine the frequencies of surface plasmon resonances. From these frequencies the AuNR aspect ratio is calculated using a new analytical approximation for the Mie-Gans scattering theory, which takes into account coincident changes in the local dielectric. Despite changes in the chemical environment, the calculated aspect ratio of the embedded nanorods is found to decrease over time to a steady-state value that depends linearly on the temperature over the range of 100-200 °C. Thus, the optical absorption can be used to determine the maximum temperature experienced at a particular location when exposure times exceed the temperature-dependent relaxation time. The usefulness of this approach is demonstrated by mapping the temperature of an internally heated structural epoxy resin with 10 μm lateral spatial resolution.

Theoretical investigation of exchange and recombination reactions in O(3P)+NO(2Π) collisions

NASA Astrophysics Data System (ADS)

Ivanov, M. V.; Zhu, H.; Schinke, R.

2007-02-01

We present a detailed dynamical study of the kinetics of O(P3)+NO(Π2) collisions including O atom exchange reactions and the recombination of NO2. The classical trajectory calculations are performed on the lowest A'2 and A″2 potential energy surfaces, which were calculated by ab initio methods. The calculated room temperature exchange reaction rate coefficient, kex, is in very good agreement with the measured one. The high-pressure recombination rate coefficient, which is given by the formation rate coefficient and to a good approximation equals 2kex, overestimates the experimental data by merely 20%. The pressure dependence of the recombination rate, kr, is described within the strong-collision model by assigning a stabilization probability to each individual trajectory. The measured falloff curve is well reproduced over five orders of magnitude by a single parameter, i.e., the strong-collision stabilization frequency. The calculations also yield the correct temperature dependence, kr∝T-1.5, of the low-pressure recombination rate coefficient. The dependence of the rate coefficients on the oxygen isotopes are investigated by incorporating the difference of the zero-point energies between the reactant and product NO radicals, ΔZPE, into the potential energy surface. Similar isotope effects as for ozone are predicted for both the exchange reaction and the recombination. Finally, we estimate that the chaperon mechanism is not important for the recombination of NO2, which is in accord with the overall T-1.4 dependence of the measured recombination rate even in the low temperature range.

Molecular Dynamics Modeling of Thermal Properties of Aluminum Near Melting Line

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

Karavaev, A. V.; Dremov, V. V.; Sapozhnikov, F. A.

2006-08-03

In this work we present results of calculations of thermal properties of solid and liquid phases of aluminum at different densities and temperatures using classical molecular dynamics with EAM potential function. Dependencies of heat capacity CV on temperature and density have been analyzed. It was shown that when temperature increases, heat capacity CV behavior deviates from that by Dulong-Petit law. It may be explained by influence of anharmonicity of crystal lattice vibrations. Comparison of heat capacity CV of liquid phase with Grover's model has been performed. Dependency of aluminum melting temperature on pressure has been acquired.

Temperature dependent energy levels of methylammonium lead iodide perovskite

NASA Astrophysics Data System (ADS)

Foley, Benjamin J.; Marlowe, Daniel L.; Sun, Keye; Saidi, Wissam A.; Scudiero, Louis; Gupta, Mool C.; Choi, Joshua J.

2015-06-01

Temperature dependent energy levels of methylammonium lead iodide are investigated using a combination of ultraviolet photoemission spectroscopy and optical spectroscopy. Our results show that the valence band maximum and conduction band minimum shift down in energy by 110 meV and 77 meV as temperature increases from 28 °C to 85 °C. Density functional theory calculations using slab structures show that the decreased orbital splitting due to thermal expansion is a major contribution to the experimentally observed shift in energy levels. Our results have implications for solar cell performance under operating conditions with continued sunlight exposure and increased temperature.

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.

Thermal Analysis of ZPPR High Pu Content Stored Fuel

DOE PAGES

Solbrig, Charles W.; Pope, Chad L.; Andrus, Jason P.

2014-09-17

The Zero Power Physics Reactor (ZPPR) operated from April 18, 1969, until 1990. ZPPR operated at low power for testing nuclear reactor designs. This paper examines the temperature of Pu content ZPPR fuel while it is in storage. Heat is generated in the fuel due to Pu and Am decay and is a concern for possible cladding damage. Damage to the cladding could lead to fuel hydriding and oxidizing. A series of computer simulations were made to determine the range of temperatures potentially occuring in the ZPPR fuel. The maximum calculated fuel temperature is 292°C (558°F). Conservative assumptions in themore » model intentionally overestimate temperatures. The stored fuel temperatures are dependent on the distribution of fuel in the surrounding storage compartments, the heat generation rate of the fuel, and the orientation of fuel. Direct fuel temperatures could not be measured but storage bin doors, storage sleeve doors, and storage canister temperatures were measured. Comparison of these three temperatures to the calculations indicates that the temperatures calculated with conservative assumptions are, as expected, higher than the actual temperatures. The maximum calculated fuel temperature with the most conservative assumptions is significantly below the fuel failure criterion of 600°C (1,112°F).« less

Effect of Internal Solitary Waves on Underwater Acoustic Propagation

DTIC Science & Technology

2010-01-01

and 760 m from an expendable bathyther- mograph and one temperature profile below 760 m from the Navy’s Gen- eralized Digital Environment Model ( GDEM ...To calculate sound speed, the GDEM (average of July and August) salinity profile (nearest to CMB) was used. The sound speeds calculated from the GDEM ...from the GDEM sa- linity profile and 424 temperature pro- files generated the range-dependent SSPs (Figure 6). Comparison of the acoustic propagation

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

Khamzin, A. A., E-mail: airat.khamzin@rambler.ru; Sitdikov, A. S.; Nikitin, A. S.

An original method for calculating the moment of inertia of the collective rotation of a nucleus on the basis of the cranking model with the harmonic-oscillator Hamiltonian at arbitrary frequencies of rotation and finite temperature is proposed. In the adiabatic limit, an oscillating chemical-potential dependence of the moment of inertia is obtained by means of analytic calculations. The oscillations of the moment of inertia become more pronounced as deformations approach the spherical limit and decrease exponentially with increasing temperature.

Investigation of dielectric properties of polymer composites reinforced with carbon nanotubes in the frequency band of 0.01 Hz - 10 MHz

NASA Astrophysics Data System (ADS)

Goshev, A. A.; Eseev, M. K.; Kapustin, S. N.; Vinnik, L. N.; Volkov, A. S.

2016-08-01

The goal of this work is experimental study of dielectric properties of polymer nanocomposites reinforced with multiwalled carbon nanotubes (MWCNTs) in alternating electric field in low frequency band of 0.01 Hz - 10 MHz. We investigated the influence, functionalization degree, aspect ratio, concentration of carbon nanotubes (CNTs) on dielectric properties of polymer sample. We also studied the dependence of dielectric properties on the polymerization temperature. The dependence of CNTs agglomeration on sample polymerization temperature and temperature's influence on conductivity has been shown. We conducted model calculation of percolation threshold and figured out its dependence on CNTs aspect ratio.

Quasipermanent magnets of high temperature superconductor - Temperature dependence

NASA Technical Reports Server (NTRS)

Chen, In-Gann; Liu, Jianxiong; Ren, Yanru; Weinstein, Roy; Kozlowski, Gregory; Oberly, Charles E.

1993-01-01

We report on persistent field in quasi-permanent magnets of high temperature superconductors. Magnets composed of irradiated Y(1+)Ba2Cu3O7 trapped field Bt = 1.52 T at 77 K and 1.9 T at lower temperature. However, the activation magnet limited Bt at lower temperature. We present data on Jc(H,T) for unirradiated materials, and calculate Bt at various T. Based upon data at 65 K, we calculate Bt in unirradiated single grains at 20 K and find that 5.2 T will be trapped for grain diameter d about 1.2 cm, and 7.9 T for d = 2.3 cm. Irradiated grains will trap four times these values.

Effect of temperature- and frequency-dependent dynamic properties of rail pads on high-speed vehicle-track coupled vibrations

NASA Astrophysics Data System (ADS)

Wei, Kai; Wang, Feng; Wang, Ping; Liu, Zi-xuan; Zhang, Pan

2017-03-01

The soft under baseplate pad of WJ-8 rail fastener frequently used in China's high-speed railways was taken as the study subject, and a laboratory test was performed to measure its temperature and frequency-dependent dynamic performance at 0.3 Hz and at -60°C to 20°C with intervals of 2.5°C. Its higher frequency-dependent results at different temperatures were then further predicted based on the time-temperature superposition (TTS) and Williams-Landel-Ferry (WLF) formula. The fractional derivative Kelvin-Voigt (FDKV) model was used to represent the temperature- and frequency-dependent dynamic properties of the tested rail pad. By means of the FDKV model for rail pads and vehicle-track coupled dynamic theory, high-speed vehicle-track coupled vibrations due to temperature- and frequency-dependent dynamic properties of rail pads was investigated. Finally, further combining with the measured frequency-dependent dynamic performance of vehicle's rubber primary suspension, the high-speed vehicle-track coupled vibration responses were discussed. It is found that the storage stiffness and loss factor of the tested rail pad are sensitive to low temperatures or high frequencies. The proposed FDKV model for the frequency-dependent storage stiffness and loss factors of the tested rail pad can basically meet the fitting precision, especially at ordinary temperatures. The numerical simulation results indicate that the vertical vibration levels of high-speed vehicle-track coupled systems calculated with the FDKV model for rail pads in time domain are higher than those calculated with the ordinary Kelvin-Voigt (KV) model for rail pads. Additionally, the temperature- and frequency-dependent dynamic properties of the tested rail pads would alter the vertical vibration acceleration levels (VALs) of the car body and bogie in 1/3 octave frequencies above 31.5 Hz, especially enlarge the vertical VALs of the wheel set and rail in 1/3 octave frequencies of 31.5-100 Hz and above 315 Hz, which are the dominant frequencies of ground vibration acceleration and rolling noise (or bridge noise) caused by high-speed railways respectively. Since the fractional derivative value of the adopted rubber primary suspension, unlike the tested rail pad, is very close to 1, its frequency-dependent dynamic performance has little effect on high-speed vehicle-track coupled vibration responses.

Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

NASA Astrophysics Data System (ADS)

Merker, L.; Costi, T. A.

2012-08-01

We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat Cimp to be calculated accurately from local static correlation functions; specifically via Cimp=(∂Eionic)/(∂T)+(1)/(2)(∂Ehyb)/(∂T), where Eionic and Ehyb are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to Cimp. For the nondegenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high-temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two-state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The approach could also be of interest within other impurity solvers, for example, within quantum Monte Carlo techniques.

First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase.

PubMed

Bandura, Andrei V; Evarestov, Robert A

2012-07-05

The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO(3) crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO(3) rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory. Copyright © 2012 Wiley Periodicals, Inc.

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.

Moving Forward to Constrain the Shear Viscosity of QCD Matter

DOE PAGES

Denicol, Gabriel; Monnai, Akihiko; Schenke, Björn

2016-05-26

In this work, we demonstrate that measurements of rapidity differential anisotropic flow in heavy-ion collisions can constrain the temperature dependence of the shear viscosity to entropy density ratio η/s of QCD matter. Comparing results from hydrodynamic calculations with experimental data from the RHIC, we find evidence for a small η/s ≈ 0.04 in the QCD crossover region and a strong temperature dependence in the hadronic phase. A temperature independent η/s is disfavored by the data. We further show that measurements of the event-by-event flow as a function of rapidity can be used to independently constrain the initial state fluctuations inmore » three dimensions and the temperature dependent transport properties of QCD matter.« less

HIGH-TEMPERATURE GEOTHERMAL RESOURCES IN HYDROTHERMAL CONVECTION SYSTEMS IN THE UNITED STATES.

USGS Publications Warehouse

Nathenson, Manuel

1983-01-01

The calculation of high-temperature geothermal resources ( greater than 150 degree C) in the United States has been done by estimating the temperature, area, and thickness of each identified system. These data, along with a general model for recoverability of geothermal energy and a calculation that takes account of the conversion of thermal energy to electricity, yielded an estimate of 23,000 MW//e for 30 years. The undiscovered component was estimated based on multipliers of the identified resource as either 72,000 or 127,000 MW//e for 30 years depending on the model chosen for the distribution of undiscovered energy as a function of temperature.

Calculation of gas temperature at the outlet of the combustion chamber and in the air-gas channel of a gas-turbine unit by data of acceptance tests in accordance with ISO

NASA Astrophysics Data System (ADS)

Kostyuk, A. G.; Karpunin, A. P.

2016-01-01

This article describes a high accuracy method enabling performance of the calculation of real values of the initial temperature of a gas turbine unit (GTU), i.e., the gas temperature at the outlet of the combustion chamber, in a situation where manufacturers do not disclose this information. The features of the definition of the initial temperature of the GTU according to ISO standards were analyzed. It is noted that the true temperatures for high-temperature GTUs is significantly higher than values determined according to ISO standards. A computational procedure for the determination of gas temperatures in the air-gas channel of the gas turbine and cooling air consumptions over blade rims is proposed. As starting equations, the heat balance equation and the flow mixing equation for the combustion chamber are assumed. Results of acceptance GTU tests according to ISO standards and statistical dependencies of required cooling air consumptions on the gas temperature and the blade metal are also used for calculations. An example of the calculation is given for one of the units. Using a developed computer program, the temperatures in the air-gas channel of certain GTUs are calculated, taking into account their design features. These calculations are performed on the previously published procedure for the detailed calculation of the cooled gas turbine subject to additional losses arising because of the presence of the cooling system. The accuracy of calculations by the computer program is confirmed by conducting verification calculations for the GTU of the Mitsubishi Comp. and comparing results with published data of the company. Calculation data for temperatures were compared with the experimental data and the characteristics of the GTU, and the error of the proposed method is estimated.

Nanoscale size dependence parameters on lattice thermal conductivity of Wurtzite GaN nanowires

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

Mamand, S.M., E-mail: soran.mamand@univsul.net; Omar, M.S.; Muhammad, A.J.

2012-05-15

Graphical abstract: Temperature dependence of calculated lattice thermal conductivity of Wurtzite GaN nanowires. Highlights: Black-Right-Pointing-Pointer A modified Callaway model is used to calculate lattice thermal conductivity of Wurtzite GaN nanowires. Black-Right-Pointing-Pointer A direct method is used to calculate phonon group velocity for these nanowires. Black-Right-Pointing-Pointer 3-Gruneisen parameter, surface roughness, and dislocations are successfully investigated. Black-Right-Pointing-Pointer Dislocation densities are decreases with the decrease of wires diameter. -- Abstract: A detailed calculation of lattice thermal conductivity of freestanding Wurtzite GaN nanowires with diameter ranging from 97 to 160 nm in the temperature range 2-300 K, was performed using a modified Callaway model.more » Both longitudinal and transverse modes are taken into account explicitly in the model. A method is used to calculate the Debye and phonon group velocities for different nanowire diameters from their related melting points. Effect of Gruneisen parameter, surface roughness, and dislocations as structure dependent parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the experimentally measured curves. It was observed that Gruneisen parameter will decrease with decreasing nanowire diameters. Scattering of phonons is assumed to be by nanowire boundaries, imperfections, dislocations, electrons, and other phonons via both normal and Umklapp processes. Phonon confinement and size effects as well as the role of dislocation in limiting thermal conductivity are investigated. At high temperatures and for dislocation densities greater than 10{sup 14} m{sup -2} the lattice thermal conductivity would be limited by dislocation density, but for dislocation densities less than 10{sup 14} m{sup -2}, lattice thermal conductivity would be independent of that.« less

Rotational and vibrational nonequilibrium effects in rarefied, hypersonic flow

NASA Technical Reports Server (NTRS)

Boyd, Iain D.

1989-01-01

Results are reported for an investigation into the methods by which energy transfer is calculated in the Direct Simulation Monte Carlo method. Description is made of a recently developed energy exchange model that deals with the translational and rotational modes. A new model for simulating the transfer of energy between the translational and vibrational modes is also explained. This model allows the vibrational relaxation time to follow the temperature dependence predicted by the Landau-Teller theory at moderate temperatures. For temperatures in excess of about 8000K the vibrational model is extended to include an empirical result for the relaxation time. The effect of introducing these temperature dependent collision numbers into the DSMC technique is assessed by making calculations representative of the stagnation streamline of a hypersonic space vehicle. Both thermal and chemical nonequilibrium effects are included while the flow conditions have been chosen such that ionization and radiation may be neglected. The introduction of these new models is found to significantly affect the degree of thermal nonequilibrium observed in the flowfield. Larger, and more widely ranging, differences in the results obtained with the different energy exchange probabilities are found when a significant amount of internal energy is included in the calculation of chemical nonequilibrium.

Line mixing calculation in the ν 6Q-branches of N 2-broadened CH 3Br at low temperatures

NASA Astrophysics Data System (ADS)

Gomez, L.; Tran, H.; Jacquemart, D.

2009-07-01

In an early study [H. Tran, D. Jacquemart, J.Y. Mandin, N. Lacome, JQSRT 109 (2008) 119-131], line mixing effects of the ν 6 band of methyl bromide were observed and modeled at room temperature. In the present work, line mixing effects have been considered at low temperatures using state-to-state collisional rates which were modeled by a fitting law based on the energy gap and a few fitting parameters. To validate the model, several spectra of methyl bromide perturbed by nitrogen have been recorded at various temperatures (205-299 K) and pressures (230-825 hPa). Comparisons between measured spectra and calculations using both direct calculation from relaxation operator and Rosenkranz profile have been performed showing improvement compared to the usual Lorentz profile. Note that the temperature dependence of the spectroscopic parameters has been taken into account using results of previous studies.

Surface tension and density of liquid In-Sn-Zn alloys

NASA Astrophysics Data System (ADS)

Pstruś, Janusz

2013-01-01

Using the dilatometric method, measurements of the density of liquid alloys of the ternary system In-Sn-Zn in four sections with a constant ratio Sn:In = 24:1, 3:1, 1:1, 1:3, for various Zn additions (5, 10, 14, 20, 3 5, 50 and 75 at.% Zn) were performed at the temperature ranges of 500-1150 K. Density decreases linearly for all compositions. The molar volume calculated from density data exhibits close to ideal dependence on composition. Measurements of the surface tension of liquid alloys have been conducted using the method of maximum pressure in the gas bubbles. There were observed linear dependences on temperature with a negative gradients dσ/dT. Generally, with two exceptions, there was observed the increase of surface tension with increasing content of zinc. Using the Butler's model, the surface tension isotherms were calculated for temperatures T = 673 and 1073 K. Calculations show that only for high temperatures and for low content of zinc (up to about 35 at.%), the modeling is in very good agreement with experiment. Using the mentioned model, the composition of the surface phase was defined at two temperatures T = 673 and 973 K. Regardless of the temperature and of the defined section, the composition of the bulk is very different in comparison with the composition of the surface.

Temperature dependence of metal-enhanced fluorescence of photosystem I from Thermosynechococcus elongatus.

PubMed

Ashraf, Imran; Konrad, Alexander; Lokstein, Heiko; Skandary, Sepideh; Metzger, Michael; Djouda, Joseph M; Maurer, Thomas; Adam, Pierre M; Meixner, Alfred J; Brecht, Marc

2017-03-23

We report the temperature dependence of metal-enhanced fluorescence (MEF) of individual photosystem I (PSI) complexes from Thermosynechococcus elongatus (T. elongatus) coupled to gold nanoparticles (AuNPs). A strong temperature dependence of shape and intensity of the emission spectra is observed when PSI is coupled to AuNPs. For each temperature, the enhancement factor (EF) is calculated by comparing the intensity of individual AuNP-coupled PSI to the mean intensity of 'uncoupled' PSI. At cryogenic temperature (1.6 K) the average EF was 4.3-fold. Upon increasing the temperature to 250 K the EF increases to 84-fold. Single complexes show even higher EFs up to 441.0-fold. At increasing temperatures the different spectral pools of PSI from T. elongatus become distinguishable. These pools are affected differently by the plasmonic interactions and show different enhancements. The remarkable increase of the EFs is explained by a rate model including the temperature dependence of the fluorescence yield of PSI and the spectral overlap between absorption and emission spectra of AuNPs and PSI, respectively.

Calculation and research of electrical characteristics of induction crucible furnaces with unmagnetized conductive crucible

NASA Astrophysics Data System (ADS)

Fedin, M. A.; Kuvaldin, A. B.; Kuleshov, A. O.; Zhmurko, I. Y.; Akhmetyanov, S. V.

2018-01-01

Calculation methods for induction crucible furnaces with a conductive crucible have been reviewed and compared. The calculation method of electrical and energy characteristics of furnaces with a conductive crucible has been developed and the example of the calculation is shown below. The calculation results are compared with experimental data. Dependences of electrical and power characteristics of the furnace on frequency, inductor current, geometric dimensions and temperature have been obtained.

Temperature dependence of spontaneous emission in GaAs-AlGaAs quantum well lasers

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

Blood, P.; Kucharska, A.I.; Foxon, C.T.

1989-09-18

Using quantum well laser devices with a window in the {ital p}-type contact, we have measured the relative change of spontaneous emission intensity at threshold with temperature for 58-A-wide GaAs wells. Over the range 250--340 K the data are in good agreement with the linear relation obtained from a gain-current calculation which includes transition broadening. This linear behavior contrasts with the stronger temperature dependence of the total measured threshold current of the same devices which includes nonradiative barrier recombination processes.

Photoconduction in amorphous thin films of Se90Sb10-xAgx glassy alloys

NASA Astrophysics Data System (ADS)

Sharma, Suresh Kumar; Shukla, R. K.; Dwivedi, Prabhat K.; Kumar, A.

2017-10-01

The present paper reports the steady state photoconductivity and photosensitivity response of thermally evaporated amorphous thin films of Se90Sb10-xAgx(x = 2, 4, 6, 8, 10). Temperature dependence of dark conductivity is studied and activation energy is calculated for different samples. Temperature dependence of photoconductivity is also studied at different intensities. From temperature dependence of photoconductivity activation energy is computed at different intensities which are found to vary from 0.26 to 0.47 eV. Intensity dependence of photoconductivity has also been studied at different temperatures. These curves are plotted on logarithmic scale and found to be straight lines which show that photoconductivity follows a power law with intensity. Composition dependence of dark conductivity, activation energy of DC conduction and photosensitivity show that these parameters are highly. composition dependent and show a discontinuity at a particular composition when Ag concentration becomes 6 at. %. This is explained in terms of transition from floppy state to mechanically stabilized state at this composition.

History dependent crystallization of Zr{sub 41}Ti{sub 14}Cu{sub 12}Ni{sub 10}Be{sub 23} melts

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

Schroers, Jan; Johnson, William L.

The crystallization of Zr{sub 41}Ti{sub 14}Cu{sub 12}Ni{sub 10}Be{sub 23} (Vit 1) melts during constant heating is investigated. (Vit 1) melts are cooled with different rates into the amorphous state and the crystallization temperature upon subsequent heating is studied. In addition, Vit 1 melts are cooled using a constant rate to different temperatures and subsequently heated from this temperature with a constant rate. We investigate the influence of the temperature to which the melt was cooled on the crystallization temperature measured upon heating. In both cases the onset temperature of crystallization shows strong history dependence. This can be explained by anmore » accumulating process during cooling and heating. An attempt is made to consider this process in a simple model by steady state nucleation and subsequent growth of the nuclei which results in different crystallization kinetics during cooling or heating. Calculations show qualitative agreement with the experimental results. However, calculated and experimental results differ quantitatively. This difference can be explained by a decomposition process leading to a nonsteady nucleation rate which continuously increases with decreasing temperature. (c) 2000 American Institute of Physics.« less

Zirconium-nickel crystals—hydrogen accumulators: Dissolution and penetration of hydrogen atoms in alloys

NASA Astrophysics Data System (ADS)

Matysina, Z. A.; Zaginaichenko, S. Yu.; Shchur, D. V.; Gabdullin, M. T.; Kamenetskaya, E. A.

2016-07-01

The calculation of the free energy, thermodynamic equilibrium equations, and kinetic equations of the intermetallic compound Zr2NiH x has been carried out based on molecular-kinetic concepts. The equilibrium hydrogen concentration depending on the temperature, pressure, and energy parameters has been calculated. The absorption-desorption of hydrogen has been studied, and the possibility of the realization of the hysteresis effect has been revealed. The kinetics of the dissolution and permeability of hydrogen is considered, the time dependence of these values has been found, and conditions for the extremum character of their time dependence have been determined. Relaxation times of the dissolution and permeability of hydrogen into the alloy have been calculated. The calculation results are compared with the experimental data available in the literature.

Thermal conductivity of graphene mediated by strain and size

DOE PAGES

Kuang, Youdi; Shi, Sanqiang; Wang, Xinjiang; ...

2016-06-09

Based on first-principles calculations and full iterative solution of the linearized Boltzmann–Peierls transport equation for phonons, we systematically investigate effects of strain, size and temperature on the thermal conductivity k of suspended graphene. The calculated size-dependent and temperature-dependent k for finite samples agree well with experimental data. The results show that, contrast to the convergent room-temperature k = 5450 W/m-K of unstrained graphene at a sample size ~8 cm, k of strained graphene diverges with increasing the sample size even at high temperature. Out-of-plane acoustic phonons are responsible for the significant size effect in unstrained and strained graphene due tomore » their ultralong mean free path and acoustic phonons with wavelength smaller than 10 nm contribute 80% to the intrinsic room temperature k of unstrained graphene. Tensile strain hardens the flexural modes and increases their lifetimes, causing interesting dependence of k on sample size and strain due to the competition between boundary scattering and intrinsic phonon–phonon scattering. k of graphene can be tuned within a large range by strain for the size larger than 500 μm. These findings shed light on the nature of thermal transport in two-dimensional materials and may guide predicting and engineering k of graphene by varying strain and size.« less

Estimation of the Temperature-Dependent Nitrogen Solubility in Stainless Fe-Cr-Mn-Ni-Si-C Steel Melts During Processing

NASA Astrophysics Data System (ADS)

Wendler, Marco; Hauser, Michael; Sandig, Eckhard Frank; Volkova, Olena

2018-04-01

The influence of chemical composition, temperature, and pressure on the nitrogen solubility of various high alloy stainless steel grades, namely Fe-14Cr-(0.17-7.77)Mn-6Ni-0.5Si-0.03C [wt pct], Fe-15Cr-3Mn-4Ni-0.5Si-0.1C [wt pct], and Fe-19Cr-3Mn-4Ni-0.5Si-0.15C [wt pct], was studied in the melt. The temperature-dependent N-solubility was determined using an empirical approach proposed by Wada and Pehlke. The thus calculated N-concentrations overestimate the actual N-solubility of all the studied Fe-Cr-Mn-Ni-Si-C steel melts at a given temperature and pressure. Consequently, the calculation model has to be modified by Si and C because both elements are not recognized in the original equation. The addition of the 1st and 2nd order interaction parameters for Si and C to the model by Wada and Pehlke allows a precise estimation of the temperature-dependent nitrogen solubility in the liquid steel bath, and fits very well with the measured nitrogen concentrations during processing of the steels. Moreover, the N-solubility enhancing effect of Cr- and Mn-additions has been demonstrated.

The Seebeck Coefficient and Phonon Drag in Silicon

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

Mahan, Gerald; Lindsay, Lucas R.; Broido, David

2014-12-29

We present a theory of the phonon-drag Seebeck coe cient in nondegenerate semiconductors, and apply it to silicon for temperatures 30 < T < 300K. Our calculation uses only parameters from the literature, and previous calculations of the phonon lifetime. We nd excellent agreement with the measurements of Geballe and Hull [Phys.Rev. 98, 940 (1955)]. The phonon-drag term dominates at low temperature, and shows an important dependence on the dimensions of the experimental sample.

Regional Contrasts of the Warming Rate over Land Significantly Depend on the Calculation Methods of Mean Air Temperature

NASA Astrophysics Data System (ADS)

Wang, Kaicun; Zhou, Chunlüe

2016-04-01

Global analyses of surface mean air temperature (Tm) are key datasets for climate change studies and provide fundamental evidences for global warming. However, the causes of regional contrasts in the warming rate revealed by such datasets, i.e., enhanced warming rates over the northern high latitudes and the "warming hole" over the central U.S., are still under debate. Here we show these regional contrasts depends on the calculation methods of Tm. Existing global analyses calculated Tm from daily minimum and maximum temperatures (T2). We found that T2 has a significant standard deviation error of 0.23 °C/decade in depicting the regional warming rate from 2000 to 2013 but can be reduced by two-thirds using Tm calculated from observations at four specific times (T4), which samples diurnal cycle of land surface air temperature more often. From 1973 to 1997, compared with T4, T2 significantly underestimated the warming rate over the central U.S. and overestimated the warming rate over the northern high latitudes. The ratio of the warming rate over China to that over the U.S. reduces from 2.3 by T2 to 1.4 by T4. This study shows that the studies of regional warming can be substantially improved by T4 instead of T2.

Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water.

PubMed

Piskulich, Zeke A; Mesele, Oluwaseun O; Thompson, Ward H

2017-10-07

General approaches for directly calculating the temperature dependence of dynamical quantities from simulations at a single temperature are presented. The method is demonstrated for self-diffusion and OH reorientation in liquid water. For quantities which possess an activation energy, e.g., the diffusion coefficient and the reorientation time, the results from the direct calculation are in excellent agreement with those obtained from an Arrhenius plot. However, additional information is obtained, including the decomposition of the contributions to the activation energy. These results are discussed along with prospects for additional applications of the direct approach.

Mathematical Model of Heat Transfer in the Catalyst Granule with Point Reaction Centers

NASA Astrophysics Data System (ADS)

Derevich, I. V.; Fokina, A. Yu.

2018-01-01

This paper considers a catalyst granule with a porous ceramic chemically inert base and active point centers, at which an exothermic reaction of synthesis takes place. The rate of a chemical reaction depends on temperature by the Arrhenius law. The heat is removed from the catalyst granule surface to the synthesis products by heat transfer. Based on the idea of self-consistent field, a closed system of equations is constructed for calculating the temperatures of the active centers. As an example, a catalyst granule of the Fischer-Tropsch synthesis with active metallic cobalt particles is considered. The stationary temperatures of the active centers are calculated by the timedependent technique by solving a system of ordinary differential equations. The temperature distribution inside the granule has been found for the local centers located on one diameter of the granule and distributed randomly in the granule's volume. The existence of the critical temperature inside the reactor has been established, the excess of which leads to substantial superheating of local centers. The temperature distribution with local reaction centers differs qualitatively from the granule temperature calculated in the homogeneous approximation. The results of calculations are given.

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.

Characterization of hot dense plasma with plasma parameters

NASA Astrophysics Data System (ADS)

Singh, Narendra; Goyal, Arun; Chaurasia, S.

2018-05-01

Characterization of hot dense plasma (HDP) with its parameters temperature, electron density, skin depth, plasma frequency is demonstrated in this work. The dependence of HDP parameters on temperature and electron density is discussed. The ratio of the intensities of spectral lines within HDP is calculated as a function of electron temperature. The condition of weakly coupled for HDP is verified by calculating coupling constant. Additionally, atomic data such as transition wavelength, excitation energies, line strength, etc. are obtained for Be-like ions on the basis of MCDHF method. In atomic data calculations configuration interaction and relativistic effects QED and Breit corrections are newly included for HDP characterization and this is first result of HDP parameters from extreme ultraviolet (EUV) radiations.

Characterisation of retention properties of charge-trapping memory cells at low temperatures

NASA Astrophysics Data System (ADS)

Yurchuk, E.; Bollmann, J.; Mikolajick, T.

2009-09-01

The density of states of deep level centers in silicon oxynitride layer of SONOS memory cells are calculated from temperature dependent retention measurement. The dominating charge loss mechanisms are direct trap-to-band tunneling (TB) and thermally stimulated emission (TE). Retention measurements at low temperatures (80 - 300K) will be dominated by TE from more "shallow" traps with energies below 1eV and by TB. Taking into account both independent and rival processes the density of states could be calculated self consisting. The results are in excellent agreement with elsewhere published data.

The ignition delay times of hydrogen/silan/air mixtures at low temperatures

NASA Astrophysics Data System (ADS)

Tropin, D. A.; Bochenkov, E. S.; Fedorov, A. V.

2018-03-01

In the paper the ignition delay times of hydrogen-silane-air mixtures at low pressures from 0.4 atm to 1 atm and mixture temperatures from 300 K to 900 K using the detailed kinetic mechanisms were calculated. It was shown that dependencies of ignition delay time on temperature are non-monotonic. In these dependences a region of "negative temperature coefficient" is presented. The effect of the mixture pressure and the silane concentration in the mixture on the length of this region was revealed. It was shown that the increasing of the silane concentration in the mixture, as well as the increasing the mixture pressure, leads to increasing of the "negative temperature coefficient" region length.

First-principles calculation of the polarization-dependent force driving the Eg mode in bismuth under optical excitation.

NASA Astrophysics Data System (ADS)

Murray, Eamonn; Fahy, Stephen

2014-03-01

Using first principles electronic structure methods, we calculate the induced force on the Eg (zone centre transverse optical) phonon mode in bismuth immediately after absorption of polarized light. When radiation with polarization perpendicular to the c-axis is absorbed in bismuth, the distribution of excited electrons and holes breaks the three-fold rotational symmetry and leads to a net force on the atoms in the direction perpendicular to the axis. We calculate the initial excited electronic distribution as a function of photon energy and polarization and find the resulting transverse and longitudinal forces experienced by the atoms. Using the measured, temperature-dependent rate of decay of the transverse force[2], we predict the approximate amplitude of induced atomic motion in the Eg mode as a function of temperature and optical fluence. This work is supported by Science Foundation Ireland and a Marie Curie International Incoming Fellowship.

Line parameters for CO2- and self-broadening in the ν3 band of HD16O

NASA Astrophysics Data System (ADS)

Devi, V. Malathy; Benner, D. Chris; Sung, Keeyoon; Crawford, Timothy J.; Gamache, Robert R.; Renaud, Candice L.; Smith, Mary Ann H.; Mantz, Arlan W.; Villanueva, Geronimo L.

2017-12-01

Pressure-broadened line shape parameters of transitions in the ν3 band of HDO (ν0 = 3707.4 cm-1) were measured from spectra of HDO and mixtures of HDO and CO2 for application to accurate retrievals of HDO abundances and D/H ratios for CO2-rich planetary atmospheres of Mars and Venus. A few calculated line lists have recently been published on HDO-CO2 line shapes and their temperature dependences, but the present study represents the first laboratory measurements of those parameters in the ν3 band; Measurements for nearly 100 transitions in the ν3 band have been made. Room temperature measurements of self-broadened width and shift coefficients for all of these transitions, line mixing via off-diagonal relaxation matrix element coefficients and quadratic speed dependence parameter were measured for the majority of these transitions. All these measurements were made by simultaneously fitting eleven high-resolution spectra of HDO and HDO-CO2 mixtures at various temperatures and pressures recorded with the Bruker Fourier transform spectrometer at the Jet Propulsion Laboratory. Two specially built coolable absorption cells with path lengths of 20.38 cm and 20.941 m were used to contain the sample mixtures. Multispectrum nonlinear least squares fitting algorithm was employed in the analysis. Calculations using the Modified Complex Robert-Bonamy formalism (MCRB) were made for the half-width coefficients, their temperature dependences and pressure shift coefficients for the HDO-CO2 and HDO-HDO collision systems. The calculations were made for all ν3 band transitions in the 1100-4100 cm-1 region on the HITRAN2012 database. Present measurements are compared with the MCRB calculations and other literature values.

Size-dependent magnetic anisotropy of PEG coated Fe3O4 nanoparticles; comparing two magnetization methods

NASA Astrophysics Data System (ADS)

Nayek, C.; Manna, K.; Imam, A. A.; Alqasrawi, A. Y.; Obaidat, I. M.

2018-02-01

Understanding the size dependent magnetic anisotropy of iron oxide nanoparticles is essential for the successful application of these nanoparticles in several technological and medical fields. PEG-coated iron oxide (Fe3O4) nanoparticles with core diameters of 12 nm, 15 nm, and 16 nm were synthesized by the usual co-precipitation method. The morphology and structure of the nanoparticles were investigated using transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED), and X-ray diffraction (XRD). Magnetic measurements were conducted using a SQUID. The effective magnetic anisotropy was calculated using two methods from the magnetization measurements. In the first method the zero-field-cooled magnetization versus temperature measurements were used at several applied magnetic fields. In the second method we used the temperature-dependent coercivity curves obtained from the zero-field-cooled magnetization versus magnetic field hysteresis loops. The role of the applied magnetic field on the effective magnetic anisotropy, calculated form the zero-field-cooled magnetization versus temperature measurements, was revealed. The size dependence of the effective magnetic anisotropy constant Keff obtained by the two methods are compared and discussed.

First-Principles Study of Thermodynamic and Magnetic Properties of Alloys

NASA Astrophysics Data System (ADS)

Zhuravlev, Ivan

The standard theoretical framework for predicting phase diagrams and other thermodynamic properties of alloys requires an adequate representation of the formation enthalpy. An important part of the formation enthalpy in size-mismatched alloys comes from atomic relaxations. The harmonic Kanzaki-Krivoglaz-Khachaturyan model of strain-induced interaction is generalized to concentrated size-mismatched alloys and adapted to first-principles calculations. The configuration dependence of both Kanzaki forces and force constants is represented by real-space cluster expansions that can be constructed based on the calculated forces. Developed configuration-dependent lattice deformation model is implemented for the fcc lattice and applied to Cu1-x Aux and Fe1-x Ptx alloys for concentrations x = 0.25, 0.5, and 0.75. The model is further adapted to concentration wave analysis and Monte Carlo. Good agreement with experiment is found for all systems except CuAu3 and FePt3. The structural and ordering energetics are studied in Au-Fe alloys by combining DFT calculations with effective Hamiltonian techniques: a cluster expansion with structural filters, and CLDM. The phase separation tendency in Au-Fe persists even if the fcc-bcc decomposition is suppressed. The relative stability of disordered bcc and fcc phases observed in nanoparticles is reproduced, but the fully ordered L10 AuFe, L12 Au3Fe, and L1 2 AuFe3 structures are unstable in DFT. Effects of magnetism on the chemical ordering are also discussed. Magnetocrystalline anisotropy is one of the key properties of a magnetic material. Understanding of its temperature and concentration dependence is a challenging theoretical problem with implications for the design of better materials for permanent magnets and other applications. The origins of the anomalous temperature dependence of magnetocrystalline anisotropy in (Fe 1-xCox)2B alloys are elucidated using first-principles calculations within the disordered local moment model. Excellent agreement with experimental data is obtained. Electronic structure calculations are used to examine the magnetic properties of Fe2P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is found that at elevated temperatures the magnetic interaction in pure Fe2P develops a pronounced two-dimensional character. Co-alloying of Fe2P with Co (or Ni) and Si is suggested as a strategy for maximizing the magnetocrystalline anisotropy above room temperature.

Investigation of instability of displacement front in non-isothermal flow problems

NASA Astrophysics Data System (ADS)

Syulyukina, Natalia; Pergament, Anna

2012-11-01

In this paper, we investigate the issues of front instability arising in non-isothermal flow displacement processes. The problem of two-phase flow of immiscible fluids, oil and water, is considered, including sources and dependence of viscosity on temperature. Three-dimensional problem with perturbation close to the injection well was considered to find the characteristic scale of the instability. As a result of numerical calculations, theoretical studies on the development of the instability due to the fact that the viscosity of the displacing fluid is less than the viscosity of the displaced have been confirmed. The influence of temperature on the evolution of the instability was considered. For this purpose, the dependence of oil viscosity on temperature has been added to the problem. Numerical calculations were carried out for different values of temperature and it was shown that with increasing of production rate. Thus, it has been demonstrated that the selection of the optimal temperature for injected fluids a possible way for stimulation of oil production also delaying the field water-flooding. This work was supporting by the RFBR grant 12-01-00793-a.

Chemical potentials and thermodynamic characteristics of ideal Bose- and Fermi-gases in the region of quantum degeneracy

NASA Astrophysics Data System (ADS)

Sotnikov, A. G.; Sereda, K. V.; Slyusarenko, Yu. V.

2017-01-01

Calculations of chemical potentials for ideal monatomic gases with Bose-Einstein and Fermi-Dirac statistics as functions of temperature, across the temperature region that is typical for the collective quantum degeneracy effect, are presented. Numerical calculations are performed without any additional approximations, and explicit dependences of the chemical potentials on temperature are constructed at a fixed density of gas particles. Approximate polynomial dependences of chemical potentials on temperature are obtained that allow for the results to be used in further studies without re-applying the involved numerical methods. The ease of using the obtained representations is demonstrated on examples of deformation of distribution for a population of energy states at low temperatures, and on the impact of quantum statistics (exchange interaction) on the equations of state for ideal gases and some of the thermodynamic properties thereof. The results of this study essentially unify two opposite limiting cases in an intermediate region that are used to describe the equilibrium states of ideal gases, which are well known from university courses on statistical physics, thus adding value from an educational point of view.

Temperature dependence of surface tension of molten iron under reducing gas atmosphere

NASA Astrophysics Data System (ADS)

Ozawa, S.; Takahashi, S.; Fukuyama, H.; Watanabe, M.

2011-12-01

Surface tension of molten iron was measured under Ar-He-5vol.%H2 gas by oscillating droplet method using electromagnetic levitation furnace in consideration of the temperature dependence of oxygen partial pressure, Po2, of the gas. For comparison, the measurement was carried under Ar-He atmosphere to fix the Po2 of the inlet gas at 10-2Pa. The surface tension was successfully measured over a wide temperature range of about 780K including undercooling condition. When Po2 is fixed at 10-2 Pa, the surface tension increased and then decreased with increasing temperature like a boomerang shape. When the measurement was carried out under the H2-containing gas atmosphere, the temperature dependence of the surface tension shows unique kink at around 1810K instead of liner relationship due to competition between the temperature dependence of the Po2 and that of the equilibrium constant of oxygen adsorption reaction. The relationship between the calculated lnKad with respect to inverse temperature using Szyszkowski model was different between the atmospheric gases.

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.

BC8 Silicon (Si-III) is a Narrow-Gap Semiconductor

NASA Astrophysics Data System (ADS)

Zhang, Haidong; Liu, Hanyu; Wei, Kaya; Kurakevych, Oleksandr O.; Le Godec, Yann; Liu, Zhenxian; Martin, Joshua; Guerrette, Michael; Nolas, George S.; Strobel, Timothy A.

2017-04-01

Large-volume, phase-pure synthesis of BC8 silicon (I a 3 ¯ , c I 16 ) has enabled bulk measurements of optical, electronic, and thermal properties. Unlike previous reports that conclude BC8-Si is semimetallic, we demonstrate that this phase is a direct band gap semiconductor with a very small energy gap and moderate carrier concentration and mobility at room temperature, based on far- and midinfrared optical spectroscopy, temperature-dependent electrical conductivity, Seebeck and heat capacity measurements. Samples exhibit a plasma wavelength near 11 μ m , indicating potential for infrared plasmonic applications. Thermal conductivity is reduced by 1-2 orders of magnitude depending on temperature as compared with the diamond cubic (DC-Si) phase. The electronic structure and dielectric properties can be reproduced by first-principles calculations with hybrid functionals after adjusting the level of exact Hartree-Fock (HF) exchange mixing. These results clarify existing limited and controversial experimental data sets and ab initio calculations.

Numerical calculations of temperature dependence of dielectric constant for an ordered assembly of BaTiO3 nanocubes with small tilt angles

NASA Astrophysics Data System (ADS)

Yasui, Kyuichi; Mimura, Ken-ichi; Izu, Noriya; Kato, Kazumi

2018-03-01

The dielectric constant of an ordered assembly of BaTiO3 nanocubes is numerically calculated as a function of temperature assuming a distribution of tilt angles of attached nanocubes. As the phase transition temperature from the tetragonal crystal structure to the cubic crystal structure of a BaTiO3 nanocube decreases as the tilt angle increases, the temperature at the peak of the dielectric constant of an ordered assembly is considerably lower than the Curie temperature of a free-standing BaTiO3 crystal. The peak of the dielectric constant as a function of temperature for an ordered assembly becomes considerably broader than that for a single crystal owing to the contribution of nanocubes with various tilt angles.

Nuclear relaxation and critical fluctuations in membranes containing cholesterol

NASA Astrophysics Data System (ADS)

McConnell, Harden

2009-04-01

Nuclear resonance frequencies in bilayer membranes depend on lipid composition. Our calculations describe the combined effects of composition fluctuations and diffusion on nuclear relaxation near a miscibility critical point. Both tracer and gradient diffusion are included. The calculations involve correlation functions and a correlation length ξ =ξ0T/(T -Tc), where T -Tc is temperature above the critical temperature and ξ0 is a parameter of molecular length. Several correlation functions are examined, each of which is related in some degree to the Ising model correlation function. These correlation functions are used in the calculation of transverse deuterium relaxation rates in magic angle spinning and quadrupole echo experiments. The calculations are compared with experiments that report maxima in deuterium and proton nuclear relaxation rates at the critical temperature [Veatch et al., Proc. Nat. Acad. Sci. U.S.A. 104, 17650 (2007)]. One Ising-model-related correlation function yields a maximum 1/T2 relaxation rate at the critical temperature for both magic angle spinning and quadrupole echo experiments. The calculated rates at the critical temperature are close to the experimental rates. The rate maxima involve relatively rapid tracer diffusion in a static composition gradient over distances of up to 10-100 nm.

On the Enthalpy and Entropy of Point Defect Formation in Crystals

NASA Astrophysics Data System (ADS)

Kobelev, N. P.; Khonik, V. A.

2018-03-01

A standard way to determine the formation enthalpy H and entropy S of point defect formation in crystals consists in the application of the Arrhenius equation for the defect concentration. In this work, we show that a formal use of this method actually gives the effective (apparent) values of these quantities, which appear to be significantly overestimated. The underlying physical reason lies in temperature-dependent formation enthalpy of the defects, which is controlled by temperature dependence of the elastic moduli. We present an evaluation of the "true" H- and S-values for aluminum, which are derived on the basis of experimental data by taking into account temperature dependence of the formation enthalpy related to temperature dependence of the elastic moduli. The knowledge of the "true" activation parameters is needed for a correct calculation of the defect concentration constituting thus an issue of major importance for different fundamental and application issues of condensed matter physics and chemistry.

Modifying the baricity of local anesthetics for spinal anesthesia by temperature adjustment: model calculations.

PubMed

Heller, Axel R; Zimmermann, Katrin; Seele, Kristin; Rössel, Thomas; Koch, Thea; Litz, Rainer J

2006-08-01

Although local anesthetics (LAs) are hyperbaric at room temperature, density drops within minutes after administration into the subarachnoid space. LAs become hypobaric and therefore may cranially ascend during spinal anesthesia in an uncontrolled manner. The authors hypothesized that temperature and density of LA solutions have a nonlinear relation that may be described by a polynomial equation, and that conversion of this equation may provide the temperature at which individual LAs are isobaric. Density of cerebrospinal fluid was measured using a vibrating tube densitometer. Temperature-dependent density data were obtained from all LAs commonly used for spinal anesthesia, at least in triplicate at 5 degrees, 20 degrees, 30 degrees, and 37 degrees C. The hypothesis was tested by fitting the obtained data into polynomial mathematical models allowing calculations of substance-specific isobaric temperatures. Cerebrospinal fluid at 37 degrees C had a density of 1.000646 +/- 0.000086 g/ml. Three groups of local anesthetics with similar temperature (T, degrees C)-dependent density (rho) characteristics were identified: articaine and mepivacaine, rho1(T) = 1.008-5.36 E-06 T2 (heavy LAs, isobaric at body temperature); L-bupivacaine, rho2(T) = 1.007-5.46 E-06 T2 (intermediate LA, less hypobaric than saline); bupivacaine, ropivacaine, prilocaine, and lidocaine, rho3(T) = 1.0063-5.0 E-06 T (light LAs, more hypobaric than saline). Isobaric temperatures (degrees C) were as follows: 5 mg/ml bupivacaine, 35.1; 5 mg/ml L-bupivacaine, 37.0; 5 mg/ml ropivacaine, 35.1; 20 mg/ml articaine, 39.4. Sophisticated measurements and mathematic models now allow calculation of the ideal injection temperature of LAs and, thus, even better control of LA distribution within the cerebrospinal fluid. The given formulae allow the adaptation on subpopulations with varying cerebrospinal fluid density.

Evaluation of Surface Fatigue Strength Based on Surface Temperature

NASA Astrophysics Data System (ADS)

Deng, Gang; Nakanishi, Tsutomu

Surface temperature is considered to be an integrated index that is dependent on not only the load and the dimensions at the contact point but also the sliding velocity, rolling velocity, surface roughness, and lubrication conditions. Therefore, the surface durability of rollers and gears can be evaluated more exactly and simply by the use of surface temperature rather than Hertzian stress. In this research, surface temperatures of rollers under different rolling and sliding conditions are measured using a thermocouple. The effects of load P, mean velocity Vm and sliding velocity Vs on surface temperature are clarified. An experimental formula, which expresses the linear relationship between surface temperature and the P0.86Vs1.31Vm-0.83 value, is used to determine surface temperature. By comparing calculated and measured temperature on the tooth surface of a gear, this formula is confirmed to be applicable for gear tooth surface temperature calculation.

Viscosity of TiO2-FeO-Ti2O3-SiO2-MgO-CaO-Al2O3 for High-Titania Slag Smelting Process

NASA Astrophysics Data System (ADS)

Hu, Kai; Lv, Xuewei; Li, Shengping; Lv, Wei; Song, Bing; Han, Kexi

2018-05-01

The present study demonstrates the dependence of viscosity on chemical composition and temperature of high-titania slag, a very important raw material for producing titanium dioxide. The results indicated that completely molten high-titania slag exhibits a viscosity of less than 1 dPa s with negligible dependence on temperature. However, it increases dramatically with decreasing temperature slightly below the critical temperature, i.e., the solidus temperature of the slag. Above the critical temperature, the slag samples displayed the same order of viscosity at 0.6 dPa s, regardless of their compositional variation. However, the FeO, CaO, and MgO were confirmed to decrease viscosity, while SiO2 and Ti2O3 increase it. The apparent activation energy for viscosity-temperature relation and liquidus temperature based on experiments and thermodynamic calculations are also presented. Conclusively, the critical temperatures of the slags are on average 15 K below their corresponding calculated liquidus temperatures. The increase in FeO content was found to considerably lower the critical temperature, while the increase in both Ti2O3 and TiO2 contents increases it. The main phases of the slag in solid state, as indicated by X-ray diffraction, are (Fe, Mg) x Ti y O5 (x + y = 3, pseudobrookite) and rutile.

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.

ASSESSMENT OF HIGH-TEMPERATURE GEOTHERMAL RESOURCES IN HYDROTHERMAL CONVECTION SYSTEMS IN THE UNITED STATES.

USGS Publications Warehouse

Nathenson, Manuel

1984-01-01

The amount of thermal energy in high-temperature geothermal systems (>150 degree C) in the United States has been calculated by estimating the temperature, area, and thickness of each identified system. These data, along with a general model for recoverability of geothermal energy and a calculation that takes account of the conversion of thermal energy to electricity, yield a resource estimate of 23,000 MWe for 30 years. The undiscovered component was estimated based on multipliers of the identified resource as either 72,000 or 127,000 MWe for 30 years depending on the model chosen for the distribution of undiscovered energy as a function of temperature.

High-temperature unimolecular decomposition of ethyl propionate

NASA Astrophysics Data System (ADS)

Giri, Binod Raj; AlAbbad, Mohammed; Farooq, Aamir

2016-11-01

This work reports rate coefficients of the thermal unimolecular decomposition reaction of ethyl propionate (EP) behind reflected shock waves over the temperature range of 976-1300 K and pressures of 825-1875 Torr. The reaction progress was monitored by detecting C2H4 near 10.532 μm using CO2 gas laser absorption. In addition, G3//MP2/aug-cc-pVDZ and master equation calculations were performed to assess the pressure- and temperature-dependence of the reaction. Our calculations revealed that C2H4 elimination occurs via a six-centered retro-ene transition state. Our measured rate data are close to the high-pressure limit and showed no discernable temperature fall off.

The effective temperature for the thermal fluctuations in hot Brownian motion

NASA Astrophysics Data System (ADS)

Srivastava, Mayank; Chakraborty, Dipanjan

2018-05-01

We revisit the effective parameter description of hot Brownian motion—a scenario where a colloidal particle is kept at an elevated temperature than the ambient fluid. Due to the time scale separation between heat diffusion and particle motion, a stationary halo of hot fluid is carried along with the particle resulting in a spatially varying comoving temperature and viscosity profile. The resultant Brownian motion in the overdamped limit can be well described by a Langevin equation with effective parameters such as effective temperature THBM and friction coefficient ζHBM that quantifies the thermal fluctuations and the diffusivity of the particle. These parameters can exactly be calculated using the framework of fluctuating hydrodynamics and require the knowledge of the complete flow field and the temperature field around the particle. Additionally, it was also observed that configurational and kinetic degrees of freedom admit to different effective temperatures, THB M x and THB M v, respectively, with the former predicted accurately from fluctuating hydrodynamics. A more rigorous calculation by Falasco et al. [Phys. Rev. E 90, 032131-10 (2014)] extends the overdamped description to a generalized Langevin equation where the effective temperature becomes frequency dependent and consequently, for any temperature measurement from a Brownian trajectory requires the knowledge of this frequency dependence. We use this framework to expand on the earlier work and look at the first order correction to the limiting values in the hydrodynamic limit and the kinetic limit. We use the linearized Stokes equation and a constant viscosity approximation to calculate the dissipation function in the fluid. The effective temperature is calculated from the weighted average of the temperature field with the dissipation function. Further, we provide a closed form analytical result for effective temperature in the small as well as high frequency limit. Since hot Brownian motion can be used to probe the local environment in complex systems, we have also calculated the effective diffusivity of the particle in the small frequency limit. To look into the kinetic temperature, the velocity autocorrelation function is computed from the generalized Langevin equation and the Wiener-Khinchine theorem and numerically integrated to evaluate THB M v as a function of the ratio of particle density and fluid density ρP/ρ0. The two limiting cases of ρP/ρ0 → 0 and ρP/ρ0 → ∞ is also discussed.

Pressure dependence of the electron-phonon interaction and the normal-state resistivity

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

Rapp, O.; Sundqvist, B.

1981-07-01

Accurate measurements of the electrical resistance as a function of temperature and pressure are reported for Sn, Zr, dhcp La, and V. These measurements cover a temperature region around room temperature and pressures up to 1.3 GPa. From these data, including also our previous measurements for Al and published results for Pb, the pressure dependence of drho/dT (the resistivity-temperature derivative) is obtained. This quantity is found to be a significant factor in the pressure dependence of the electron-phonon interaction parameter lambda. For the nontransition metals the relative pressure dependence of drho/dT is much larger than the compressibility. Therefore the pressuremore » dependence of the superconducting T/sub c/ is quantitatively well accounted for by the resistance data for these metals. For the transition metals the pressure dependence of drho/dT is relatively smaller and T/sub c/(p) calculated from the resistance data is, at the best, only qualitatively correct. These differences are discussed. Estimates for the pressure dependence of the plasma frequency are obtained.« less

Thermodynamic Functions of Yttrium Trifluoride and Its Dimer in the Gas Phase

NASA Astrophysics Data System (ADS)

Osina, E. L.; Kovtun, D. M.

2018-05-01

New calculations of the functions for YF3 and Y2F6 in the gas phase using quantum-chemical calculations by MP2 and CCSD(T) methods are performed in connection with the ongoing work on obtaining reliable thermodynamic data of yttrium halides. The obtained values are entered in the database of the IVTANTERMO software complex. Equations approximating the temperature dependence of the reduced Gibbs energy in the T = 298.15-6000 K range of temperatures are presented.

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.

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.

Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)(1-x)(ZnO)(x).

PubMed

Liu, Jian; Pedroza, Luana S; Misch, Carissa; Fernández-Serra, Maria V; Allen, Philip B

2014-07-09

We present total energy and force calculations for the (GaN)1-x(ZnO)x alloy. Site-occupancy configurations are generated from Monte Carlo (MC) simulations, on the basis of a cluster expansion model proposed in a previous study. Local atomic coordinate relaxations of surprisingly large magnitude are found via density-functional calculations using a 432-atom periodic supercell, for three representative configurations at x = 0.5. These are used to generate bond-length distributions. The configurationally averaged composition- and temperature-dependent short-range order (SRO) parameters of the alloys are discussed. The entropy is approximated in terms of pair distribution statistics and thus related to SRO parameters. This approximate entropy is compared with accurate numerical values from MC simulations. An empirical model for the dependence of the bond length on the local chemical environments is proposed.

Ab Initio Calculations of Transport Properties of Vanadium Oxides

NASA Astrophysics Data System (ADS)

Lamsal, Chiranjivi; Ravindra, N. M.

2018-04-01

The temperature-dependent transport properties of vanadium oxides have been studied near the Fermi energy using the Kohn-Sham band structure approach combined with Boltzmann transport equations. V2O5 exhibits significant thermoelectric properties, which can be attributed to its layered structure and stability. Highly anisotropic electrical conduction in V2O5 is clearly manifested in the calculations. Due to specific details of the band structure and anisotropic electron-phonon interactions, maxima and crossovers are also seen in the temperature-dependent Seebeck coefficient of V2O5. During the phase transition of VO2, the Seebeck coefficient changes by 18.9 µV/K, which is close to (within 10% of) the observed discontinuity of 17.3 µV/K.

Nonlinear temperature dependent failure analysis of finite width composite laminates

NASA Technical Reports Server (NTRS)

Nagarkar, A. P.; Herakovich, C. T.

1979-01-01

A quasi-three dimensional, nonlinear elastic finite element stress analysis of finite width composite laminates including curing stresses is presented. Cross-ply, angle-ply, and two quasi-isotropic graphite/epoxy laminates are studied. Curing stresses are calculated using temperature dependent elastic properties that are input as percent retention curves, and stresses due to mechanical loading in the form of an axial strain are calculated using tangent modulii obtained by Ramberg-Osgood parameters. It is shown that curing stresses and stresses due to tensile loading are significant as edge effects in all types of laminate studies. The tensor polynomial failure criterion is used to predict the initiation of failure. The mode of failure is predicted by examining individual stress contributions to the tensor polynomial.

Nuclear Ensemble Approach with Importance Sampling.

PubMed

Kossoski, Fábris; Barbatti, Mario

2018-06-12

We show that the importance sampling technique can effectively augment the range of problems where the nuclear ensemble approach can be applied. A sampling probability distribution function initially determines the collection of initial conditions for which calculations are performed, as usual. Then, results for a distinct target distribution are computed by introducing compensating importance sampling weights for each sampled point. This mapping between the two probability distributions can be performed whenever they are both explicitly constructed. Perhaps most notably, this procedure allows for the computation of temperature dependent observables. As a test case, we investigated the UV absorption spectra of phenol, which has been shown to have a marked temperature dependence. Application of the proposed technique to a range that covers 500 K provides results that converge to those obtained with conventional sampling. We further show that an overall improved rate of convergence is obtained when sampling is performed at intermediate temperatures. The comparison between calculated and the available measured cross sections is very satisfactory, as the main features of the spectra are correctly reproduced. As a second test case, one of Tully's classical models was revisited, and we show that the computation of dynamical observables also profits from the importance sampling technique. In summary, the strategy developed here can be employed to assess the role of temperature for any property calculated within the nuclear ensemble method, with the same computational cost as doing so for a single temperature.

Time-Dependent Wave Packet Dynamics Calculations of Cross Sections for Ultracold Scattering of Molecules

NASA Astrophysics Data System (ADS)

Huang, Jiayu; Liu, Shu; Zhang, Dong H.; Krems, Roman V.

2018-04-01

Because the de Broglie wavelength of ultracold molecules is very large, the cross sections for collisions of molecules at ultracold temperatures are always computed by the time-independent quantum scattering approach. Here, we report the first accurate time-dependent wave packet dynamics calculation for reactive scattering of ultracold molecules. Wave packet dynamics calculations can be applied to molecular systems with more dimensions and provide real-time information on the process of bond rearrangement and/or energy exchange in molecular collisions. Our work thus makes possible the extension of rigorous quantum calculations of ultracold reaction properties to polyatomic molecules and adds a new powerful tool for the study of ultracold chemistry.

Time-Dependent Wave Packet Dynamics Calculations of Cross Sections for Ultracold Scattering of Molecules.

PubMed

Huang, Jiayu; Liu, Shu; Zhang, Dong H; Krems, Roman V

2018-04-06

Because the de Broglie wavelength of ultracold molecules is very large, the cross sections for collisions of molecules at ultracold temperatures are always computed by the time-independent quantum scattering approach. Here, we report the first accurate time-dependent wave packet dynamics calculation for reactive scattering of ultracold molecules. Wave packet dynamics calculations can be applied to molecular systems with more dimensions and provide real-time information on the process of bond rearrangement and/or energy exchange in molecular collisions. Our work thus makes possible the extension of rigorous quantum calculations of ultracold reaction properties to polyatomic molecules and adds a new powerful tool for the study of ultracold chemistry.

Hawking radiation from the holographic screen

NASA Astrophysics Data System (ADS)

Zhao, Ying-Jie

2017-10-01

In this paper, we generalize the Parikh-Wilczek scheme to a holographic screen in the framework of the ultraviolet self-complete quantum gravity. We calculate that the tunneling probability depends on the energy of the particle and the mass of the holographic screen. The radiating temperature has not been the standard Hawking temperature.

Evaluation of Temperature-Dependent Effective Material Properties and Performance of a Thermoelectric Module

NASA Astrophysics Data System (ADS)

Chien, Heng-Chieh; Chu, En-Ting; Hsieh, Huey-Lin; Huang, Jing-Yi; Wu, Sheng-Tsai; Dai, Ming-Ji; Liu, Chun-Kai; Yao, Da-Jeng

2013-07-01

We devised a novel method to evaluate the temperature-dependent effective properties of a thermoelectric module (TEM): Seebeck coefficient ( S m), internal electrical resistance ( R m), and thermal conductance ( K m). After calculation, the effective properties of the module are converted to the average material properties of a p- n thermoelectric pillar pair inside the module: Seebeck coefficient ( S TE), electrical resistivity ( ρ TE), and thermal conductivity ( k TE). For a commercial thermoelectric module (Altec 1091) chosen to verify the novel method, the measured S TE has a maximum value at bath temperature of 110°C; ρ TE shows a positive linear trend dependent on the bath temperature, and k TE increases slightly with increasing bath temperature. The results show the method to have satisfactory measurement performance in terms of practicability and reliability; the data for tests near 23°C agree with published values.

A drain current model for amorphous InGaZnO thin film transistors considering temperature effects

NASA Astrophysics Data System (ADS)

Cai, M. X.; Yao, R. H.

2018-03-01

Temperature dependent electrical characteristics of amorphous InGaZnO (a-IGZO) thin film transistors (TFTs) are investigated considering the percolation and multiple trapping and release (MTR) conduction mechanisms. Carrier-density and temperature dependent carrier mobility in a-IGZO is derived with the Boltzmann transport equation, which is affected by potential barriers above the conduction band edge with Gaussian-like distributions. The free and trapped charge densities in the channel are calculated with Fermi-Dirac statistics, and the field effective mobility of a-IGZO TFTs is then deduced based on the MTR theory. Temperature dependent drain current model for a-IGZO TFTs is finally derived with the obtained low field mobility and free charge density, which is applicable to both non-degenerate and degenerate conductions. This physical-based model is verified by available experiment results at various temperatures.

Internally heated mantle convection and the thermal and degassing history of the earth

NASA Technical Reports Server (NTRS)

Williams, David R.; Pan, Vivian

1992-01-01

An internally heated model of parameterized whole mantle convection with viscosity dependent on temperature and volatile content is examined. The model is run for 4l6 Gyr, and temperature, heat flow, degassing and regassing rates, stress, and viscosity are calculated. A nominal case is established which shows good agreement with accepted mantle values. The effects of changing various parameters are also tested. All cases show rapid cooling early in the planet's history and strong self-regulation of viscosity due to the temperature and volatile-content dependence. The effects of weakly stress-dependent viscosity are examined within the bounds of this model and are found to be small. Mantle water is typically outgassed rapidly to reach an equilibrium concentration on a time scale of less than 200 Myr for almost all models, the main exception being for models which start out with temperatures well below the melting temperature.

Thermodynamic and mechanical properties of TiC from ab initio calculation

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

Dang, D. Y.; Fan, J. L.; Gong, H. R., E-mail: gonghr@csu.edu.cn

2014-07-21

The temperature-dependent thermodynamic and mechanical properties of TiC are systematically investigated by means of a combination of density-functional theory, quasi-harmonic approximation, and thermal electronic excitation. It is found that the quasi-harmonic Debye model should be pertinent to reflect thermodynamic properties of TiC, and the elastic properties of TiC decease almost linearly with the increase of temperature. Calculations also reveal that TiC possesses a pronounced directional pseudogap across the Fermi level, mainly due to the strong hybridization of Ti 3d and C 2p states. Moreover, the strong covalent bonding of TiC would be enhanced (reduced) with the decrease (increase) of temperature,more » while the change of volume (temperature) should have negligible effect on density of states at the Fermi level. The calculated results agree well with experimental observations in the literature.« less

Modeling of the Temperature-dependent Spectral Response of In(1-x)Ga(x)Sb Infrared Photodetectors

NASA Technical Reports Server (NTRS)

Gonzalex-Cuevas, Juan A.; Refaat, Tamer F.; Abedin, M. Nurul; Elsayed-Ali, Hani E.

2006-01-01

A model of the spectral responsivity of In(1-x) Ga(x) Sb p-n junction infrared photodetectors has been developed. This model is based on calculations of the photogenerated and diffusion currents in the device. Expressions for the carrier mobilities, absorption coefficient and normal-incidence reflectivity as a function of temperature were derived from extensions made to Adachi and Caughey-Thomas models. Contributions from the Auger recombination mechanism, which increase with a rise in temperature, have also been considered. The responsivity was evaluated for different doping levels, diffusion depths, operating temperatures, and photon energies. Parameters calculated from the model were compared with available experimental data, and good agreement was obtained. These theoretical calculations help to better understand the electro-optical behavior of In(1-x) Ga(x) Sb photodetectors, and can be utilized for performance enhancement through optimization of the device structure.

Ab initio simulations of molten Ni alloys

NASA Astrophysics Data System (ADS)

Woodward, Christopher; Asta, Mark; Trinkle, Dallas R.; Lill, James; Angioletti-Uberti, Stefano

2010-06-01

Convective instabilities responsible for misoriented grains in directionally solidified turbine airfoils are produced by variations in liquid-metal density with composition and temperature across the solidification zone. Here, fundamental properties of molten Ni-based alloys, required for modeling these instabilities, are calculated using ab initio molecular dynamics simulations. Equations of state are derived from constant number-volume-temperature ensembles at 1830 and 1750 K for elemental, binary (Ni-X, X=Al, W, Re, and Ta) and ternary (Ni-Al-X, X=W, Re, and Ta) Ni alloys. Calculated molar volumes agree to within 0.6%-1.8% of available measurements. Predictions are used to investigate the range of accuracy of a parameterization of molar volumes with composition and temperature based on measurements of binary alloys. Structural analysis reveals a pronounced tendency for icosahedral short-range order for Ni-W and Ni-Re alloys and the calculations provide estimates of diffusion rates and their dependence on compositions and temperature.

Temperature sensitivity of differential absorption lidar measurements of water vapor in the 720-nm region

NASA Technical Reports Server (NTRS)

Browell, Edward V.; Ismail, Syed; Grossmann, Benoist E.

1991-01-01

Recently measured properties of water vapor (H2O) absorption lines have been used in calculations to evalute the temperature sensitivity of differential absorption lidar (Dial) H2O measurements. This paper estimates the temperature sensitivity of H2O lines in the 717-733-nm region for both H2O mixing ratio and number density measurements, and discusses the influence of the H2O line ground state energies E-double-prime, the H2O absorption linewidths, the linewidth temperature dependence parameter, and the atmospheric temperature and pressure variations with altitude and location on the temperature sensitivity calculations. Line parameters and temperature sensitivity calculations for 67 H2O lines in the 720-nm band are given which can be directly used in field experiments. Water vapor lines with E-double-prime values in the 100-300/cm range were found to be optimum for Dial measurements of H2O number densities, while E-double-prime values in the 250-500/cm range were found to be optimum for H2O mixing ratio measurements.

Temperature Dependence of Quasiparticle Spectral Weight and Coherence in High Tc Superconductors

NASA Astrophysics Data System (ADS)

He, Yang; Zhang, Jessie; Hoffman, Jennifer; Hoffman Lab Team

2014-03-01

Superconductivity arises from the Cooper pairing of quasiparticles on the Fermi surface. Understanding the formation of Cooper pairs is an essential step towards unveiling the mechanism of high Tc superconductivity. We compare scanning tunneling microscope investigations of the temperature dependence of quasiparticle spectral weight and quasiparticle interference in several families of high Tc materials. We calculate the coherent spectral weight related to superconductivity, despite the coexistence of competing orders. The relation between pairing temperature and coherent spectral weight is discussed. We acknowledge support by the New York Community Trust-George Merck Fund.

Modeling of microclimatic characteristics of highland area

NASA Astrophysics Data System (ADS)

Sitdikova, Iuliia; Rusin, Igor

2013-04-01

Microclimatic characteristics of highlands may vary considerably over distances of a few meters depending on slope and aspect. There is a problem of estimation of components of surface energy balance based on observation of single stations for description of microclimate highlands. The aim of this paper is to develop a method that would restore microclimatic characteristics of terrain, based on observations of the single station, by physical extrapolation. The input parameters to obtain the microclimatic characteristics are as follows: air temperature, relative humidity, and wind speed on two vertical levels, air pressure, surface temperature, direct and diffused solar radiation and surface albedo. The recent version of the Meteorological Radiation Model (MRM) has been used to calculate a solar radiation over the area and to estimate an influence of cloudiness amounts. The height, slope and aspect were accounted at each point with using a digital elevation model. Have been supposed that air temperature and specific humidity vary with altitude only. Net radiation was calculated at all points of the area. Supposed that the difference between the surface temperature and the air temperature is a linear function of net radiation. The empirical coefficient, which depends on wind speed with adjustment of given area. Latent and sensible fluxes are calculated by using the modified Bowen ratio, which varies on the area. Method was tested on field research in Krasnodar region (RF). The meteorological observations were made every three hour on actinometric and gradient sites. The editional gradient site with different orientation of the slope was organized from 400 meters of the main site. Topographic survey of area was made 1x1,3 km in size for a digital elevation model constructing. At all points of the area of radiation and heat balance were calculated. The results of researches are the maps of surface temperature, net radiation, latent and sensible fluxes. The calculations showed that the average value of components of heat balance by area differ significantly from the data observed on meteorological station.

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.

Hyperon polarization in heavy-ion collisions and holographic gravitational anomaly

NASA Astrophysics Data System (ADS)

Baznat, Mircea; Gudima, Konstantin; Sorin, Alexander; Teryaev, Oleg

2018-04-01

We study the energy dependence of global polarization of Λ hyperons in peripheral Au-Au collisions. We combine the calculation of vorticity and strange chemical potential in the framework of the kinetic quark-gluon-string model with the anomalous mechanism related to the axial vortical effect. We pay special attention to the temperature-dependent contribution related to the holographic gravitational anomaly and find that the preliminary data from the BNL Relativistic Heavy Ion Collider are compatible with its suppression discovered earlier in lattice calculations.

The temperature dependence of inelastic light scattering from small particles for use in combustion diagnostic instrumentation

NASA Technical Reports Server (NTRS)

Cloud, Stanley D.

1987-01-01

A computer calculation of the expected angular distribution of coherent anti-Stokes Raman scattering (CARS) from micrometer size polystyrene spheres based on a Mie-type model, and a pilot experiment to test the feasibility of measuring CARS angular distributions from micrometer size polystyrene spheres by simply suspending them in water are discussed. The computer calculations predict a very interesting structure in the angular distributions that depends strongly on the size and relative refractive index of the spheres.

Computing the Viscosity of Supercooled Liquids: Markov Network Model

PubMed Central

Li, Ju; Kushima, Akihiro; Eapen, Jacob; Lin, Xi; Qian, Xiaofeng; Mauro, John C.; Diep, Phong; Yip, Sidney

2011-01-01

The microscopic origin of glass transition, when liquid viscosity changes continuously by more than ten orders of magnitude, is challenging to explain from first principles. Here we describe the detailed derivation and implementation of a Markovian Network model to calculate the shear viscosity of deeply supercooled liquids based on numerical sampling of an atomistic energy landscape, which sheds some light on this transition. Shear stress relaxation is calculated from a master-equation description in which the system follows a transition-state pathway trajectory of hopping among local energy minima separated by activation barriers, which is in turn sampled by a metadynamics-based algorithm. Quantitative connection is established between the temperature variation of the calculated viscosity and the underlying potential energy and inherent stress landscape, showing a different landscape topography or “terrain” is needed for low-temperature viscosity (of order 107 Pa·s) from that associated with high-temperature viscosity (10−5 Pa·s). Within this range our results clearly indicate the crossover from an essentially Arrhenius scaling behavior at high temperatures to a low-temperature behavior that is clearly super-Arrhenius (fragile) for a Kob-Andersen model of binary liquid. Experimentally the manifestation of this crossover in atomic dynamics continues to raise questions concerning its fundamental origin. In this context this work explicitly demonstrates that a temperature-dependent “terrain” characterizing different parts of the same potential energy surface is sufficient to explain the signature behavior of vitrification, at the same time the notion of a temperature-dependent effective activation barrier is quantified. PMID:21464988

Prediction of Austenite Formation Temperatures Using Artificial Neural Networks

NASA Astrophysics Data System (ADS)

Schulze, P.; Schmidl, E.; Grund, T.; Lampke, T.

2016-03-01

For the modeling and design of heat treatments, in consideration of the development/ transformation of the microstructure, different material data depending on the chemical composition, the respective microstructure/phases and the temperature are necessary. Material data are, e.g. the thermal conductivity, heat capacity, thermal expansion and transformation data etc. The quality of thermal simulations strongly depends on the accuracy of the material data. For many materials, the required data - in particular for different microstructures and temperatures - are rare in the literature. In addition, a different chemical composition within the permitted limits of the considered steel alloy cannot be predicted. A solution for this problem is provided by the calculation of material data using Artificial Neural Networks (ANN). In the present study, the start and finish temperatures of the transformation from the bcc lattice to the fcc lattice structure of hypoeutectoid steels are calculated using an Artificial Neural Network. An appropriate database containing different transformation temperatures (austenite formation temperatures) to train the ANN is selected from the literature. In order to find a suitable feedforward network, the network topologies as well as the activation functions of the hidden layers are varied and subsequently evaluated in terms of the prediction accuracy. The transformation temperatures calculated by the ANN exhibit a very good compliance compared to the experimental data. The results show that the prediction performance is even higher compared to classical empirical equations such as Andrews or Brandis. Therefore, it can be assumed that the presented ANN is a convenient tool to distinguish between bcc and fcc phases in hypoeutectoid steels.

Numerical investigation on the batch characteristics of liquid encapsulated vertical Bridgman crystal growth

NASA Astrophysics Data System (ADS)

Lan, C. W.; Ting, C. C.

1995-04-01

Since the liquid encapsulated vertical Bridgman (LEVB) crystal growth is a batch process, it is time dependent in nature. A numerical simulation is conducted to study the unsteady features of the process, including the dynamic evolution of heat flow, growth rate, and interface morphology during crystal growth. The numerical model, which is governed by time-dependent equations for momentum and energy transport, and the conditions for evolution of melt/crystal and melt/encapsulant interfaces, is approximated by a body-fitted coordinate finite-volume method. The resulting differential/algebraic equations are then solved by the ILU (0) preconditioned DASPK code. Sample calculations are mainly conducted for GaAs. Dynamic effects of some process parameters, such as the growth speed, the ambient temperature profile, and ampoule design, are illustrated through calculated results. Due to the heat of fusion release and time-dependent end effects, in some cases a near steady-state operation is not possible. The control of growth front by modifying the ambient temperature profile is also demonstrated. Calculations are also performed for a 4.8 cm diameter InP crystal. The calculated melt/seed interface shape is compared with the measured one from Matsumoto et al. [J. Crystal Growth 132 (1993) 348] and they are in good agreement.

Calculation of the orientational linear and nonlinear correlation factors of polar liquids from the rotational Dean-Kawasaki equation.

PubMed

Déjardin, P M; Cornaton, Y; Ghesquière, P; Caliot, C; Brouzet, R

2018-01-28

A calculation of the Kirkwood and Piekara-Kielich correlation factors of polar liquids is presented using the forced rotational diffusion theory of Cugliandolo et al. [Phys. Rev. E 91, 032139 (2015)]. These correlation factors are obtained as a function of density and temperature. Our results compare reasonably well with the experimental temperature dependence of the linear dielectric constant of some simple polar liquids across a wide temperature range. A comparison of our results for the linear dielectric constant and the Kirkwood correlation factor with relevant numerical simulations of liquid water and methanol is given.

Magnetism of the 35 K superconductor CsEuFe4As4

NASA Astrophysics Data System (ADS)

Albedah, Mohammed A.; Nejadsattari, Farshad; Stadnik, Zbigniew M.; Liu, Yi; Cao, Guang-Han

2018-04-01

The results of ab initio hyperfine-interaction parameters calculations, and of x-ray diffraction and 57Fe and 151Eu Mössbauer spectroscopy study of the new 35 K superconductor CsEuFe4As4 are reported. The superconductor crystallizes in the tetragonal space group P4/mmm with the lattice parameters a = 3.8956(1) Å and c = 13.6628(5) Å. It is demonstrated unequivocally that there is no magnetic order of the Fe magnetic moments down to 2.1 K and that the ferromagnetic order is associated with the Eu magnetic moments. The Curie temperature TC = 15.97(8) K determined from the temperature dependence of the hyperfine magnetic field at 151Eu nuclei is shown to be compatible with the temperature dependence of the transferred hyperfine magnetic field at 57Fe nuclei that is induced by the ferromagnetically ordered Eu sublattice. The Eu magnetic moments are shown to be perpendicular to the crystallographic c-axis. The temperature dependence of the principal component of the electric field gradient tensor, both at Fe and Eu sites, is well described by a T 3/2 power-law relation. Good agreement between the calculated and measured hyperfine-interaction parameters is observed. The Debye temperature of CsEuFe4As4 is found to be 295(3) K.

Temperature dependent electrical properties of pulse laser deposited Au/Ni/β-(AlGa)2O3 Schottky diode

NASA Astrophysics Data System (ADS)

Feng, Qian; Feng, Zhaoqing; Hu, Zhuangzhuang; Xing, Xiangyu; Yan, Guangshuo; Zhang, Jincheng; Xu, Yongkuan; Lian, Xiaozheng; Hao, Yue

2018-02-01

We have demonstrated the epitaxial growth of a β-(Al0.08Ga0.92)2O3 film on a β-Ga2O3 (010) substrate through pulsed laser deposition. The temperature-dependent electrical characteristics of Au/Ni/β-(Al0.08Ga0.92)2O3 Schottky diodes were investigated in the temperature range of 300-573 K, using thermionic emission theory to calculate the Schottky diode parameters. The barrier height ϕb was found to increase, while the ideality factor n and the series resistance Rs were found to decrease with increasing temperatures. The calculated values of ϕb and n varied from 0.81 eV and 2.29 at 300 K to 1.02 eV and 1.65 at 573 K. The temperature-dependent I-V characteristics of the Schottky diode have shown the Gaussian distribution, yielding a mean barrier height of 1.23 eV and a standard deviation of 0.147 V, respectively. A modified Richardson plot of ln (Is /T2 )-(q2σs2 /2 k2T2 ) versus q/2kT gives ϕb 0 ¯ and A* as 1.24 eV and 44.3 A cm-2 K-2, showing the promise of Ni/β-(AlGa)2O3 as a Schottky diode rectifier.

Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory

NASA Astrophysics Data System (ADS)

Landerville, Aaron C.; Oleynik, Ivan I.

2017-01-01

Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.

Mathematical Calculations Of Heat Transfer For The CNC Deposition Platform Based On Chemical Thermal Method

NASA Astrophysics Data System (ADS)

Essa, Mohammed Sh.; Chiad, Bahaa T.; Hussein, Khalil A.

2018-05-01

Chemical thermal deposition techniques are highly depending on deposition platform temperature as well as surface substrate temperatures, so in this research thermal distribution and heat transfer was calculated to optimize the deposition platform temperature distribution, determine the power required for the heating element, to improve thermal homogeneity. Furthermore, calculate the dissipated thermal power from the deposition platform. Moreover, the thermal imager (thermal camera) was used to estimate the thermal destitution in addition to, the temperature allocation over 400cm2 heated plate area. In order to reach a plate temperature at 500 oC, a plate supported with an electrical heater of power (2000 W). Stainless steel plate of 12mm thickness was used as a heated plate and deposition platform and subjected to lab tests using element analyzer X-ray fluorescence system (XRF) to check its elemental composition and found the grade of stainless steel and found to be 316 L. The total heat losses calculated at this temperature was 612 W. Homemade heating element was used to heat the plate and can reach 450 oC with less than 15 min as recorded from the system.as well as the temperatures recorded and monitored using Arduino/UNO microcontroller with cold-junction-compensated K-thermocouple-to-digital converter type MAX6675.

Contact and Length Dependent Effects in Single-Molecule Electronics

NASA Astrophysics Data System (ADS)

Hines, Thomas

Understanding charge transport in single molecules covalently bonded to electrodes is a fundamental goal in the field of molecular electronics. In the past decade, it has become possible to measure charge transport on the single-molecule level using the STM break junction method. Measurements on the single-molecule level shed light on charge transport phenomena which would otherwise be obfuscated by ensemble measurements of groups of molecules. This thesis will discuss three projects carried out using STM break junction. In the first project, the transition between two different charge transport mechanisms is reported in a set of molecular wires. The shortest wires show highly length dependent and temperature invariant conductance behavior, whereas the longer wires show weakly length dependent and temperature dependent behavior. This trend is consistent with a model whereby conduction occurs by coherent tunneling in the shortest wires and by incoherent hopping in the longer wires. Measurements are supported with calculations and the evolution of the molecular junction during the pulling process is investigated. The second project reports controlling the formation of single-molecule junctions by means of electrochemically reducing two axial-diazonium terminal groups on a molecule, thereby producing direct Au-C covalent bonds in-situ between the molecule and gold electrodes. Step length analysis shows that the molecular junction is significantly more stable, and can be pulled over a longer distance than a comparable junction created with amine anchoring bonds. The stability of the junction is explained by the calculated lower binding energy associated with the direct Au-C bond compared with the Au-N bond. Finally, the third project investigates the role that molecular conformation plays in the conductance of oligothiophene single-molecule junctions. Ethyl substituted oligothiophenes were measured and found to exhibit temperature dependent conductance and transition voltage for molecules with between two and six repeat units. While the molecule with only one repeat unit shows temperature invariant behavior. Density functional theory calculations show that at higher temperatures the oligomers with multiple repeat units assume a more planar conformation, which increases the conjugation length and decreases the effective energy barrier of the junction.

The onset of convection in a binary fluid mixture with temperature dependent viscosity and Coriolis force with Soret presence

NASA Astrophysics Data System (ADS)

Abidin, Nurul Hafizah Zainal; Mokhtar, Nor Fadzillah Mohd; Majid, Zanariah Abdul; Ghani, Siti Salwa Abd

2017-11-01

Temperature dependent viscosity and Coriolis force were applied to the steady Benard-Marangoni convection where the lower boundary of a horizontal layer of the binary mixture is heated from below and cooled from above. The purpose of this paper is to study in detail the onset of convection with these effects. Few cases of boundary conditions are studied which are rigid-rigid, rigid-free and free-free representing the lower-upper boundaries. A detailed numerical calculation of the marginal stability curves was performed by using the Galerkin method and it is showed that temperature dependent viscosity and Soret number destabilize the binary fluid layer system and Taylor number act oppositely.

Reduced Spin Hall Effects from Magnetic Proximity.

DOE PAGES

Zhang, Wei; Jungfleisch, Matthias B.; Jiang, Wanjun; ...

2015-03-26

We investigate temperature-dependent spin pumping and inverse spin Hall effects in thin Pt and Pd in contact with Permalloy. Our experiments show a decrease of the spin Hall effect with decreasing temperature, which is attributed to a temperature-dependent proximity effect. The spin Hall angle decreases from 0.086 at room temperature to 0.042 at 10 K for Pt and is nearly negligible at 10 K for Pd. By first-principle calculations, we show that the spin Hall conductivity indeed reduces by increasing the proximity-induced spin magnetic moments for both Pt and Pd. This work highlights the important role of proximity-induced magnetic orderingmore » to spin Hall phenomena in Pt and Pd.« less

Positron lifetime studies of defect structures in Ba(1-x)K(x)BiO3

NASA Astrophysics Data System (ADS)

Obrien, J. C.; Howell, R. H.; Radousky, H. B.; Sterne, P. A.; Hinks, D. G.; Folkerts, T. J.; Shelton, R. N.

1990-12-01

Temperature-dependent positron lifetime experiments have been performed from room temperature to cryogenic temperatures on Ba(1-x)K(x)BiO3, for x = 0.4 and 0.5. From the temperature dependence of the positron lifetime in the normal state, we observe a clear signature of competition between separate defect populations to trap the positron. Theoretical calculations of lifetimes of free or trapped positrons have been performed on Ba(1-x)K(x)BiO3, to help identify these defects. Lifetime measurements separated by long times have been performed and evidence of aging effects in the sample defect populations is seen in these materials.

Temperature dependence of photoluminescence peaks of porous silicon structures

NASA Astrophysics Data System (ADS)

Brunner, Róbert; Pinčík, Emil; Kučera, Michal; Greguš, Ján; Vojtek, Pavel; Zábudlá, Zuzana

2017-12-01

Evaluation of photoluminescence spectra of porous silicon (PS) samples prepared by electrochemical etching is presented. The samples were measured at temperatures 30, 70 and 150 K. Peak parameters (energy, intensity and width) were calculated. The PL spectrum was approximated by a set of Gaussian peaks. Their parameters were fixed using fitting a procedure in which the optimal number of peeks included into the model was estimated using the residuum of the approximation. The weak thermal dependence of the spectra indicates the strong influence of active defects.

The rate of the reaction between CN and C2H2 at interstellar temperatures.

PubMed

Woon, D E; Herbst, E

1997-03-01

The rate coefficient for the important interstellar reaction between CN and C2H2 has been calculated as a function of temperature between 10 and 300 K. The potential surface for this reaction has been determined through ab initio quantum chemical techniques; the potential exhibits no barrier in the entrance channel but does show a small exit channel barrier, which lies below the energy of reactants. Phase-space calculations for the reaction dynamics, which take the exit channel barrier into account, show the same unusual temperature dependence as determined by experiment, in which the rate coefficient at first increases as the temperature is reduced below room temperature and then starts to decrease as the temperature drops below 50-100 K. The agreement between theory and experiment provides strong confirmation that the reaction occurs appreciably at cool interstellar temperatures.

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

DOE PAGES

Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B.

2018-02-14

The potential for density functional calculations to predict the properties of matter under extreme conditions depends crucially upon having a non-empirical approximate free energy functional valid over a wide range of state conditions. Unlike the ground-state case, no such free-energy exchange- correlation (XC) functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Application in Kohn-Sham calculations for hot electrons inmore » a static fcc Aluminum lattice demon- strates the combined magnitude of thermal and gradient effects handled by this functional. Its accuracy in the increasingly important warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated temperatures and by low density Al calculations over a wide T range.« less

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

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

Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B.

The potential for density functional calculations to predict the properties of matter under extreme conditions depends crucially upon having a non-empirical approximate free energy functional valid over a wide range of state conditions. Unlike the ground-state case, no such free-energy exchange- correlation (XC) functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Application in Kohn-Sham calculations for hot electrons inmore » a static fcc Aluminum lattice demon- strates the combined magnitude of thermal and gradient effects handled by this functional. Its accuracy in the increasingly important warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated temperatures and by low density Al calculations over a wide T range.« less

Locv Calculations for Polarized Liquid 3He with the Spin-Dependent Correlation

NASA Astrophysics Data System (ADS)

Bordbar, G. H.; Karimi, M. J.

We have used the lowest order constrained variational (LOCV) method to calculate some ground-state properties of polarized liquid 3 He at zero temperature with the spin-dependent correlation function employing the Lennard-Jones and Aziz pair potentials. We have seen that the total energy of polarized liquid 3He increases with increasing polarization. For all polarizations, it is shown that the total energy in the spin-dependent case is lower than the spin-independent case. We have seen that the difference between the energies of spin-dependent and spin-independent cases decreases by increasing the polarization. We have shown that the main contribution of the potential energy comes from the spin-triplet state.

Experimental and theoretical kinetics for the H2O+ + H2/D2 → H3O+/H2DO+ + H/D reactions: observation of the rotational effect in the temperature dependence.

PubMed

Ard, Shaun G; Li, Anyang; Martinez, Oscar; Shuman, Nicholas S; Viggiano, Albert A; Guo, Hua

2014-12-11

Thermal rate coefficients for the title reactions computed using a quasi-classical trajectory method on an accurate global potential energy surface fitted to ∼81,000 high-level ab initio points are compared with experimental values measured between 100 and 600 K using a variable temperature selected ion flow tube instrument. Excellent agreement is found across the entire temperature range, showing a subtle, but unusual temperature dependence of the rate coefficients. For both reactions the temperature dependence has a maximum around 350 K, which is a result of H2O(+) rotations increasing the reactivity, while kinetic energy is decreasing the reactivity. A strong isotope effect is found, although the calculations slightly overestimate the kinetic isotope effect. The good experiment-theory agreement not only validates the accuracy of the potential energy surface but also provides more accurate kinetic data over a large temperature range.

Determination of deuterium–tritium critical burn-up parameter by four temperature theory

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

Nazirzadeh, M.; Ghasemizad, A.; Khanbabei, B.

Conditions for thermonuclear burn-up of an equimolar mixture of deuterium-tritium in non-equilibrium plasma have been investigated by four temperature theory. The photon distribution shape significantly affects the nature of thermonuclear burn. In three temperature model, the photon distribution is Planckian but in four temperature theory the photon distribution has a pure Planck form below a certain cut-off energy and then for photon energy above this cut-off energy makes a transition to Bose-Einstein distribution with a finite chemical potential. The objective was to develop four temperature theory in a plasma to calculate the critical burn up parameter which depends upon initialmore » density, the plasma components initial temperatures, and hot spot size. All the obtained results from four temperature theory model are compared with 3 temperature model. It is shown that the values of critical burn-up parameter calculated by four temperature theory are smaller than those of three temperature model.« less

The Effect of Temperature on Kinetics and Diffusion Coefficients of Metallocene Derivatives in Polyol-Based Deep Eutectic Solvents

PubMed Central

Bahadori, Laleh; Chakrabarti, Mohammed Harun; Manan, Ninie Suhana Abdul; Hashim, Mohd Ali; Mjalli, Farouq Sabri; AlNashef, Inas Muen; Brandon, Nigel

2015-01-01

The temperature dependence of the density, dynamic viscosity and ionic conductivity of several deep eutectic solvents (DESs) containing ammonium-based salts and hydrogen bond donvnors (polyol type) are investigated. The temperature-dependent electrolyte viscosity as a function of molar conductivity is correlated by means of Walden’s rule. The oxidation of ferrocene (Fc/Fc+) and reduction of cobaltocenium (Cc+/Cc) at different temperatures are studied by cyclic voltammetry and potential-step chronoamperometry in DESs. For most DESs, chronoamperometric transients are demonstrated to fit an Arrhenius-type relation to give activation energies for the diffusion of redox couples at different temperatures. The temperature dependence of the measured conductivities of DES1 and DES2 are better correlated with the Vogel-Tamman-Fulcher equation. The kinetics of the Fc/Fc+ and Cc+/Cc electrochemical systems have been investigated over a temperature range from 298 to 338 K. The heterogeneous electron transfer rate constant is then calculated at different temperatures by means of a logarithmic analysis. The glycerol-based DES (DES5) appears suitable for further testing in electrochemical energy storage devices. PMID:26642045

Thermodynamic derivatives of infrared absorptance

NASA Technical Reports Server (NTRS)

Broersma, S.; Walls, W. L.

1974-01-01

Calculation of the concentration, pressure, and temperature dependence of the spectral absorptance of a vibrational absorption band. A smooth thermodynamic dependence was found for wavelength intervals where the average absorptance is less than 0.65. Individual rotational lines, whose parameters are often well known, were used as bases in the calculation of medium resolution spectra. Two modes of calculation were combined: well-separated rotational lines plus interaction terms, or strongly overlapping lines that were represented by a compound line of similar shape plus corrections. The 1.9- and 6.3-micron bands of H2O and the 4.3-micron band of CO2 were examined in detail and compared with experiment.

Density, Viscosity and Surface Tension of Binary Mixtures of 1-Butyl-1-Methylpyrrolidinium Tricyanomethanide with Benzothiophene.

PubMed

Domańska, Urszula; Królikowska, Marta; Walczak, Klaudia

2014-01-01

The effects of temperature and composition on the density and viscosity of pure benzothiophene and ionic liquid (IL), and those of the binary mixtures containing the IL 1-butyl-1-methylpyrrolidynium tricyanomethanide ([BMPYR][TCM] + benzothiophene), are reported at six temperatures (308.15, 318.15, 328.15, 338.15, 348.15 and 358.15) K and ambient pressure. The temperature dependences of the density and viscosity were represented by an empirical second-order polynomial and by the Vogel-Fucher-Tammann equation, respectively. The density and viscosity variations with compositions were described by polynomials. Excess molar volumes and viscosity deviations were calculated and correlated by Redlich-Kister polynomial expansions. The surface tensions of benzothiophene, pure IL and binary mixtures of ([BMPYR][TCM] + benzothiophene) were measured at atmospheric pressure at four temperatures (308.15, 318.15, 328.15 and 338.15) K. The surface tension deviations were calculated and correlated by a Redlich-Kister polynomial expansion. The temperature dependence of the interfacial tension was used to evaluate the surface entropy, the surface enthalpy, the critical temperature, the surface energy and the parachor for pure IL. These measurements have been provided to complete information of the influence of temperature and composition on physicochemical properties for the selected IL, which was chosen as a possible new entrainer in the separation of sulfur compounds from fuels. A qualitative analysis on these quantities in terms of molecular interactions is reported. The obtained results indicate that IL interactions with benzothiophene are strongly dependent on packing effects and hydrogen bonding of this IL with the polar solvent.

Anharmonic, dimensionality and size effects in phonon transport

NASA Astrophysics Data System (ADS)

Thomas, Iorwerth O.; Srivastava, G. P.

2017-12-01

We have developed and employed a numerically efficient semi- ab initio theory, based on density-functional and relaxation-time schemes, to examine anharmonic, dimensionality and size effects in phonon transport in three- and two-dimensional solids of different crystal symmetries. Our method uses third- and fourth-order terms in crystal Hamiltonian expressed in terms of a temperature-dependent Grüneisen’s constant. All input to numerical calculations are generated from phonon calculations based on the density-functional perturbation theory. It is found that four-phonon processes make important and measurable contribution to lattice thermal resistivity above the Debye temperature. From our numerical results for bulk Si, bulk Ge, bulk MoS2 and monolayer MoS2 we find that the sample length dependence of phonon conductivity is significantly stronger in low-dimensional solids.

Diffusion coefficients of nitric oxide in water: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Pokharel, Sunil; Pantha, Nurapati; Adhikari, N. P.

2016-09-01

Self-diffusion coefficients along with the mutual diffusion coefficients of nitric oxide (NO) and SPC/E water (H2O) as solute and solvent of the mixture, have been studied within the framework of classical molecular dynamics level of calculations using GROMACS package. The radial distribution function (RDF) of the constituent compounds are calculated to study solute-solute, solute-solvent and solvent-solvent molecular interactions as a function of temperature. A dilute solution of five NO molecules (mole fraction 0.018) and 280 H2O molecules (mole fraction 0.982) has been taken as the sample. The self-diffusion coefficient of the solvent is calculated by using mean square displacement (MSD) where as that for solute (NO) is calculated by using MSD and velocity auto-correlation function (VACF). The results are then compared with the available experimental values. The results from the present work for water come in good agreement, very precise at low temperatures, with the experimental values. The diffusion coefficients of NO, on the other hands, agree well with the available theoretical studies, and also with experiment at low temperatures (up to 310 K). The results at the higher temperatures (up to 333 K), however, deviate significantly with the experimental observations. Also, the mutual diffusion coefficients of NO in water have been calculated by using Darken’s relation. The temperature dependence of the calculated diffusion coefficients follow the Arrhenius behavior.

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

Nagayama, K., E-mail: nagayama@aero.kyushu-u.ac.jp

The dimensionless material parameter R introduced by Wu and Jing into the Rice-Walsh equation of state (EOS) has been deduced from the LASL shock Hugoniot data for porous Al and Cu. It was found that the parameter R/p decays smoothly with shock pressure p and displays small experimental scatter in the high pressure region. This finding led to the conclusion that the parameter has only a weak temperature dependence and is well approximated by a function of pressure alone, and the Grüneisen parameter should be temperature dependent under compression. The thermodynamic formulation of the Rice-Walsh EOS for Al and Cumore » was realized using the empirically determined function R(p) for each material and their known shock Hugoniot. It was then possible to reproduce porous shock Hugoniot for these metals. For most degrees of porosity, agreement between the porous data and the calculated Hugoniots using the empirical function described was very good. However, slight discrepancies were seen for Hugoniots with very high porosity. Two new thermal variables were introduced after further analysis, which enabled the calculation of the cold compression curve for these metals. The Grüneisen parameters along full-density and porous Hugoniot curve were calculated using a thermodynamic identity connecting R and the Grüneisen parameter. It was shown that the Grüneisen parameter is strongly temperature dependent. The present analysis suggested that the Rice-Walsh type EOS is a preferable choice for the analysis with its simple form, pressure-dependent empirical Wu-Jing parameter, and its compatibility with porous shock data.« less

Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures

USGS Publications Warehouse

Appelo, C.A.J.; Parkhurst, David L.; Post, V.E.A.

2014-01-01

Calculating the solubility of gases and minerals at the high pressures of carbon capture and storage in geological reservoirs requires an accurate description of the molar volumes of aqueous species and the fugacity coefficients of gases. Existing methods for calculating the molar volumes of aqueous species are limited to a specific concentration matrix (often seawater), have been fit for a limited temperature (below 60 °C) or pressure range, apply only at infinite dilution, or are defined for salts instead of individual ions. A more general and reliable calculation of apparent molar volumes of single ions is presented, based on a modified Redlich–Rosenfeld equation. The modifications consist of (1) using the Born equation to calculate the temperature dependence of the intrinsic volumes, following Helgeson–Kirkham–Flowers (HKF), but with Bradley and Pitzer’s expression for the dielectric permittivity of water, (2) using the pressure dependence of the extended Debye–Hückel equation to constrain the limiting slope of the molar volume with ionic strength, and (3) adopting the convention that the proton has zero volume at all ionic strengths, temperatures and pressures. The modifications substantially reduce the number of fitting parameters, while maintaining or even extending the range of temperature and pressure over which molar volumes can be accurately estimated. The coefficients in the HKF-modified-Redlich–Rosenfeld equation were fitted by least-squares on measured solution densities.The limiting volume and attraction factor in the Van der Waals equation of state can be estimated with the Peng–Robinson approach from the critical temperature, pressure, and acentric factor of a gas. The Van der Waals equation can then be used to determine the fugacity coefficients for pure gases and gases in a mixture, and the solubility of the gas can be calculated from the fugacity, the molar volume in aqueous solution, and the equilibrium constant. The coefficients for the Peng–Robinson equations are readily available in the literature.The required equations have been implemented in PHREEQC, version 3, and the parameters for calculating the partial molar volumes and fugacity coefficients have been added to the databases that are distributed with PHREEQC. The ease of use and power of the formulation are illustrated by calculating the solubility of CO2 at high pressures and temperatures, and comparing with well-known examples from the geochemical literature. The equations and parameterizations are suitable for wide application in hydrogeochemical systems, especially in the field of carbon capture and storage.

Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Appelo, C. A. J.; Parkhurst, D. L.; Post, V. E. A.

2014-01-01

Calculating the solubility of gases and minerals at the high pressures of carbon capture and storage in geological reservoirs requires an accurate description of the molar volumes of aqueous species and the fugacity coefficients of gases. Existing methods for calculating the molar volumes of aqueous species are limited to a specific concentration matrix (often seawater), have been fit for a limited temperature (below 60 °C) or pressure range, apply only at infinite dilution, or are defined for salts instead of individual ions. A more general and reliable calculation of apparent molar volumes of single ions is presented, based on a modified Redlich-Rosenfeld equation. The modifications consist of (1) using the Born equation to calculate the temperature dependence of the intrinsic volumes, following Helgeson-Kirkham-Flowers (HKF), but with Bradley and Pitzer’s expression for the dielectric permittivity of water, (2) using the pressure dependence of the extended Debye-Hückel equation to constrain the limiting slope of the molar volume with ionic strength, and (3) adopting the convention that the proton has zero volume at all ionic strengths, temperatures and pressures. The modifications substantially reduce the number of fitting parameters, while maintaining or even extending the range of temperature and pressure over which molar volumes can be accurately estimated. The coefficients in the HKF-modified-Redlich-Rosenfeld equation were fitted by least-squares on measured solution densities. The limiting volume and attraction factor in the Van der Waals equation of state can be estimated with the Peng-Robinson approach from the critical temperature, pressure, and acentric factor of a gas. The Van der Waals equation can then be used to determine the fugacity coefficients for pure gases and gases in a mixture, and the solubility of the gas can be calculated from the fugacity, the molar volume in aqueous solution, and the equilibrium constant. The coefficients for the Peng-Robinson equations are readily available in the literature. The required equations have been implemented in PHREEQC, version 3, and the parameters for calculating the partial molar volumes and fugacity coefficients have been added to the databases that are distributed with PHREEQC. The ease of use and power of the formulation are illustrated by calculating the solubility of CO2 at high pressures and temperatures, and comparing with well-known examples from the geochemical literature. The equations and parameterizations are suitable for wide application in hydrogeochemical systems, especially in the field of carbon capture and storage.

Thermophysical properties of hydrogen along the liquid-vapor coexistence

NASA Astrophysics Data System (ADS)

Osman, S. M.; Sulaiman, N.; Bahaa Khedr, M.

2016-05-01

We present Theoretical Calculations for the Liquid-Vapor Coexistence (LVC) curve of fluid Hydrogen within the first order perturbation theory with a suitable first order quantum correction to the free energy. In the present equation of state, we incorporate the dimerization of H2 molecule by treating the fluid as a hard convex body fluid. The thermophysical properties of fluid H2 along the LVC curve, including the pressure-temperature dependence, density-temperature asymmetry, volume expansivity, entropy and enthalpy, are calculated and compared with computer simulation and empirical results.

Simulations of thermal lensing of a Ti:Sapphire crystal end-pumped with high average power

NASA Astrophysics Data System (ADS)

Wagner, Gerd; Shiler, Max; Wulfmeyer, Volker

2005-10-01

A detailed 3-dimensional calculation of the temperature field of a laser crystal pumped with high average power is presented. The pump configuration, the anisotropy of a Brewster-angle-cut Ti:Sapphire crystal, and the temperature dependence of the thermal conductivity are taken into account. The corresponding focal length of the thermal lens is calculated for pump levels up to 100 W. This refined thermal model is the basis for a optimized resonator design of a high-average power differential absorption lidar system transmitter.

Simulations of thermal lensing of a Ti:Sapphire crystal end-pumped with high average power.

PubMed

Wagner, Gerd; Shiler, Max; Wulfmeyer, Volker

2005-10-03

A detailed 3-dimensional calculation of the temperature field of a laser crystal pumped with high average power is presented. The pump configuration, the anisotropy of a Brewster-angle-cut Ti:Sapphire crystal, and the temperature dependence of the thermal conductivity are taken into account. The corresponding focal length of the thermal lens is calculated for pump levels up to 100 W. This refined thermal model is the basis for a optimized resonator design of a high-average power differential absorption lidar system transmitter.

Solid-phase equilibria on Pluto's surface

NASA Astrophysics Data System (ADS)

Tan, Sugata P.; Kargel, Jeffrey S.

2018-03-01

Pluto's surface is covered by volatile ices that are in equilibrium with the atmosphere. Multicomponent phase equilibria may be calculated using a thermodynamic equation of state and, without additional assumptions, result in methane-rich and nitrogen-rich solid phases. The former is formed at temperature range between the atmospheric pressure-dependent sublimation and condensation points, while the latter is formed at temperatures lower than the sublimation point. The results, calculated for the observed 11 μbar atmospheric pressure and composition, are consistent with recent work derived from observations by New Horizons.

Temperature dependence of 63Ni-Si betavoltaic microbattery.

PubMed

Yunpeng, Liu; Xiao, Guo; Zhangang, Jin; Xiaobin, Tang

2018-05-01

This paper theoretically presented the temperature effects on the 63 Ni-Si betavoltaic microbattery irradiated by a source with different thicknesses and activity densities at a temperature range 170-340K. Temperature dependences of the monolayer and interbedded 63 Ni-Si betavoltaics at 213.15-333.15K were tested with respect to calculations. Results showed that the higher the thickness, activity density, and average energy of the source, the lower is the betavoltaic performance responds to temperature. With the increase in temperature, the V oc and P max of the upper, lower, and interbedded betavoltaics decreased linearly at low temperatures and decreased exponentially at high temperatures in the experiment. As predicted, the measured V oc and P max sensitivities of the lower betavoltaic with 4.90mCi/cm 2 63 Ni, -2.230mV/K and -1.132%, respectively, were lower than those with 1.96mCi/cm 2 63 Ni, -2.490mV/K and -1.348%, respectively. Compared with the calculated results, the prepared betavoltaics had lower V oc sensitivity and higher P max sensitivity. In addition, the measured V oc sensitivity of the interbedded betavoltaic in series is equal to the sum of those of the upper and lower ones as predicted. Moreover, the measured P max sensitivity of the interbedded betavoltaic is equal to the average of those of the two monolayers. Copyright © 2018 Elsevier Ltd. All rights reserved.

Calculation of far wing of allowed spectra: The water continuum

NASA Technical Reports Server (NTRS)

Tipping, R. H.; Ma, Q.

1995-01-01

A far-wing line shape theory based on the binary collision and quasistatic approximations that is applicable for both the low- and high-frequency wings of allowed vibrational-rotational lines has been developed. This theory has been applied in order to calculate the frequency and temperature dependence of the continuous absorption coefficient for frequencies up to 10,000 cm(exp -1) for pure H2O and for H2O-N2 mixtures. The calculations are made assuming an interaction potential consisting of an isotropic Lennard-Jones part and the leading long-range anisotropic part, and utilizing the measured line strengths and transition frequencies. The results compare well with existing data, both in magnitude and in temperature dependence. This leads us to the conclusion that although dimer and collision-induced absorptions are present, the primary mechanism responsible for the observed water continuum is the far-wing absorption of allowed lines. Recent progress on near-wing corrections to the theory and validations with recent laboratory measurements are discussed briefly.

Figure of merit for direct-detection optical channels

NASA Technical Reports Server (NTRS)

Chen, C.-C.

1992-01-01

The capacity and sensitivity of a direct-detection optical channel are calculated and compared to those of a white Gaussian noise channel. Unlike Gaussian channels in which the receiver performance can be characterized using the noise temperature, the performance of the direct-detection channel depends on both signal and background noise, as well as the ratio of peak to average signal power. Because of the signal-power dependence of the optical channel, actual performance of the channel can be evaluated only by considering both transmit and receive ends of the systems. Given the background noise power and the modulation bandwidth, however, the theoretically optimum receiver sensitivity can be calculated. This optimum receiver sensitivity can be used to define the equivalent receiver noise temperature and calculate the corresponding G/T product. It should be pointed out, however, that the receiver sensitivity is a function of signal power, and care must be taken to avoid deriving erroneous projections of the direct-detection channel performance.

Microscopic theoretical study of frequency dependent dielectric constant of heavy fermion systems

NASA Astrophysics Data System (ADS)

Shadangi, Keshab Chandra; Rout, G. C.

2017-05-01

The dielectric polarization and the dielectric constant plays a vital role in the deciding the properties of the Heavy Fermion Systems. In the present communication we consider the periodic Anderson's Model which consists of conduction electron kinetic energy, localized f-electron kinetic energy and the hybridization between the conduction and localized electrons, besides the Coulomb correlation energy. We calculate dielectric polarization which involves two particle Green's functions which are calculated by using Zubarev's Green's function technique. Using the equations of motion of the fermion electron operators. Finally, the temperature and frequency dependent dielectric constant is calculated from the dielectric polarization function. The charge susceptibility and dielectric constant are computed numerically for different physical parameters like the position (Ef) of the f-electron level with respect to fermi level, the strength of the hybridization (V) between the conduction and localized f-electrons, Coulomb correlation potential temperature and optical phonon wave vector (q). The results will be discussed in a reference to the experimental observations of the dielectric constants.

Ab Initio Modeling of the Electronic Absorption Spectrum of Previtamin D in Solution

NASA Astrophysics Data System (ADS)

Zhu, Tianyang

To study the solvent effects of water on the previtamin D absorption spectrum, we use the quantum mechanics (QM)/molecular mechanics (MM) method combined with replica-exchange molecular dynamics (REMD). The QM method is applied for the previtamin D molecule and the MM method is used for the water molecules. To enhance conformational sampling of the flexible previtamin D molecule we apply REMD. Based on the REMD structures, we calculate the macroscopic ensemble of the absorption spectrum in solution by time-dependent density functional theory (TDDFT). Comparison between the calculated spectrum in the gas phase and in the solution reveals minor influences of the solvent on the absorption spectrum. In the conventional molecule dynamics simulation, the previtamin D molecule can be trapped by local minimum and cannot overcome energetics barriers when it is calculated at the room temperature. In addition, the higher temperature calculation for the molecule in REMD allows to overcome energetics barriers and to change the structure to other rotational isomers, then switch to the lower temperature and gives a more complete result in the configuration space for the lower temperature.

WE-E-18A-05: Bremsstrahlung of Laser-Plasma Interaction at KeV Temperature: Forward Dose and Attenuation Factors

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

Saez-Beltran, M; Fernandez Gonzalez, F

2014-06-15

Purpose: To obtain an analytical empirical formula for the photon dose source term in forward direction from bremsstrahlung generated from laser-plasma accelerated electron beams in aluminum solid targets, with electron-plasma temperatures in the 10–100 keV energy range, and to calculate transmission factors for iron, aluminum, methacrylate, lead and concrete and air, materials most commonly found in vacuum chamber labs. Methods: Bremsstrahlung fluence is calculated from the convolution of thin-target bremsstrahlung spectrum for monoenergetic electrons and the relativistic Maxwell-Juettner energy distribution for the electron-plasma. Unattenuatted dose in tissue is calculated by integrating the photon spectrum with the mass-energy absorption coefficient. Formore » the attenuated dose, energy dependent absorption coefficient, build-up factors and finite shielding correction factors were also taken into account. For the source term we use a modified formula from Hayashi et al., and we fitted the proportionality constant from experiments with the aid of the previously calculated transmission factors. Results: The forward dose has a quadratic dependence on electron-plasma temperature: 1 joule of effective laser energy transferred to the electrons at 1 m in vacuum yields 0,72 Sv per MeV squared of electron-plasma temperature. Air strongly filters the softer part of the photon spectrum and reduce the dose to one tenth in the first centimeter. Exponential higher energy tail of maxwellian spectrum contributes mainly to the transmitted dose. Conclusion: A simple formula for forward photon dose from keV range temperature plasma is obtained, similar to those found in kilovoltage x-rays but with higher dose per dissipated electron energy, due to thin target and absence of filtration.« less

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

NASA Astrophysics Data System (ADS)

Zuehlsdorff, T. J.; Isborn, C. M.

2018-01-01

The correct treatment of vibronic effects is vital for the modeling of absorption spectra of many solvated dyes. Vibronic spectra for small dyes in solution can be easily computed within the Franck-Condon approximation using an implicit solvent model. However, implicit solvent models neglect specific solute-solvent interactions on the electronic excited state. On the other hand, a straightforward way to account for solute-solvent interactions and temperature-dependent broadening is by computing vertical excitation energies obtained from an ensemble of solute-solvent conformations. Ensemble approaches usually do not account for vibronic transitions and thus often produce spectral shapes in poor agreement with experiment. We address these shortcomings by combining zero-temperature vibronic fine structure with vertical excitations computed for a room-temperature ensemble of solute-solvent configurations. In this combined approach, all temperature-dependent broadening is treated classically through the sampling of configurations and quantum mechanical vibronic contributions are included as a zero-temperature correction to each vertical transition. In our calculation of the vertical excitations, significant regions of the solvent environment are treated fully quantum mechanically to account for solute-solvent polarization and charge-transfer. For the Franck-Condon calculations, a small amount of frozen explicit solvent is considered in order to capture solvent effects on the vibronic shape function. We test the proposed method by comparing calculated and experimental absorption spectra of Nile red and the green fluorescent protein chromophore in polar and non-polar solvents. For systems with strong solute-solvent interactions, the combined approach yields significant improvements over the ensemble approach. For systems with weak to moderate solute-solvent interactions, both the high-energy vibronic tail and the width of the spectra are in excellent agreement with experiments.

Ultrasonic Characterization of Superhard Material: Osmium Diboride

NASA Astrophysics Data System (ADS)

Yadawa, P. K.

2012-12-01

Higher order elastic constants have been calculated in hexagonal structured superhard material OsB2 at room temperature following the interaction potential model. The temperature variation of the ultrasonic velocities is evaluated along different angles with unique axis of the crystal using the second order elastic constants. The ultrasonic velocity decreases with the temperature along particular orientation with the unique axis. Temperature variation of the thermal relaxation time and Debye average velocities are also calculated along the same orientation. The temperature dependency of the ultrasonic properties is discussed in correlation with elastic, thermal and electrical properties. It has been found that the thermal conductivity is the main contributor to the behaviour of ultrasonic attenuation as a function of temperature and the responsible cause of attenuation is phonon-phonon interaction. The mechanical properties of OsB2 at low temperature are better than at high temperature, because at low temperature it has low ultrasonic velocity and ultrasonic attenuation. Superhard material OsB2 has many industrial applications, such as abrasives, cutting tools and hard coatings.

Simulating sunflower canopy temperatures to infer root-zone soil water potential

NASA Technical Reports Server (NTRS)

Choudhury, B. J.; Idso, S. B.

1983-01-01

A soil-plant-atmosphere model for sunflower (Helianthus annuus L.), together with clear sky weather data for several days, is used to study the relationship between canopy temperature and root-zone soil water potential. Considering the empirical dependence of stomatal resistance on insolation, air temperature and leaf water potential, a continuity equation for water flux in the soil-plant-atmosphere system is solved for the leaf water potential. The transpirational flux is calculated using Monteith's combination equation, while the canopy temperature is calculated from the energy balance equation. The simulation shows that, at high soil water potentials, canopy temperature is determined primarily by air and dew point temperatures. These results agree with an empirically derived linear regression equation relating canopy-air temperature differential to air vapor pressure deficit. The model predictions of leaf water potential are also in agreement with observations, indicating that measurements of canopy temperature together with a knowledge of air and dew point temperatures can provide a reliable estimate of the root-zone soil water potential.

Energy production estimation for Kosh-Agach grid-tie photovoltaic power plant for different photovoltaic module types

NASA Astrophysics Data System (ADS)

Gabderakhmanova, T. S.; Kiseleva, S. V.; Frid, S. E.; Tarasenko, A. B.

2016-11-01

This paper is devoted to calculation of yearly energy production, demanded area and capital costs for first Russian 5 MW grid-tie photovoltaic (PV) plant in Altay Republic that is named Kosh-Agach. Simple linear calculation model, involving average solar radiation and temperature data, grid-tie inverter power-efficiency dependence and PV modules parameters is proposed. Monthly and yearly energy production, equipment costs and demanded area for PV plant are estimated for mono-, polycrystalline and amorphous modules. Calculation includes three types of initial radiation and temperature data—average day for every month from NASA SSE, average radiation and temperature for each day of the year from NASA POWER and typical meteorology year generated from average data for every month. The peculiarities for each type of initial data and their influence on results are discussed.

Temperature dependence of lower critical field of YBCO superconductor

NASA Astrophysics Data System (ADS)

Rani, Poonam; Hafiz, A. K.; Awana, V. P. S.

2018-05-01

We report the detailed study of the temperature dependence of the lower critical field (Hc1) of the YBa2Cu3O7 superconductor by magnetization measurements. The curve shows the multiband gap behavior of the sample. It is found that the sample is not a single BCS type superconductor. Hc1 is measured as the point at which the curve deviates from a Meissner-like linear M(H) curve to a nonlinear path. The Hc1 for YBCO at different temperatures from 10K to 85K has been determined by magnetization measurements M(H) with applied field parallel to the c-axis. The sample phase purity has been confirmed by Rietveld fitted X-ray diffraction data. The amplitude (1-17Oe) dependent AC susceptibility confirms the granular nature of superconducting compound. Using Bean model we calculated the temperature dependency of inter-grain critical current density and Jc(0) is found as 699.14kAcm-2.

Temperature-Dependent Implicit-Solvent Model of Polyethylene Glycol in Aqueous Solution.

PubMed

Chudoba, Richard; Heyda, Jan; Dzubiella, Joachim

2017-12-12

A temperature (T)-dependent coarse-grained (CG) Hamiltonian of polyethylene glycol/oxide (PEG/PEO) in aqueous solution is reported to be used in implicit-solvent material models in a wide temperature (i.e., solvent quality) range. The T-dependent nonbonded CG interactions are derived from a combined "bottom-up" and "top-down" approach. The pair potentials calculated from atomistic replica-exchange molecular dynamics simulations in combination with the iterative Boltzmann inversion are postrefined by benchmarking to experimental data of the radius of gyration. For better handling and a fully continuous transferability in T-space, the pair potentials are conveniently truncated and mapped to an analytic formula with three structural parameters expressed as explicit continuous functions of T. It is then demonstrated that this model without further adjustments successfully reproduces other experimentally known key thermodynamic properties of semidilute PEG solutions such as the full equation of state (i.e., T-dependent osmotic pressure) for various chain lengths as well as their cloud point (or collapse) temperature.

One-dimensional time-dependent fluid model of a very high density low-pressure inductively coupled plasma

NASA Astrophysics Data System (ADS)

Chaplin, Vernon H.; Bellan, Paul M.

2015-12-01

A time-dependent two-fluid model has been developed to understand axial variations in the plasma parameters in a very high density (peak ne≳ 5 ×1019 m-3 ) argon inductively coupled discharge in a long 1.1 cm radius tube. The model equations are written in 1D with radial losses to the tube walls accounted for by the inclusion of effective particle and energy sink terms. The ambipolar diffusion equation and electron energy equation are solved to find the electron density ne(z ,t ) and temperature Te(z ,t ) , and the populations of the neutral argon 4s metastable, 4s resonant, and 4p excited state manifolds are calculated to determine the stepwise ionization rate and calculate radiative energy losses. The model has been validated through comparisons with Langmuir probe ion saturation current measurements; close agreement between the simulated and measured axial plasma density profiles and the initial density rise rate at each location was obtained at pA r=30 -60 mTorr . We present detailed results from calculations at 60 mTorr, including the time-dependent electron temperature, excited state populations, and energy budget within and downstream of the radiofrequency antenna.

Modeling Issues and Results for Hydrogen Isotopes in NIF Materials

NASA Astrophysics Data System (ADS)

Grossman, Arthur A.; Doerner, R. P.; Luckhardt, S. C.; Seraydarian, R.; Sze, D.; Burnham, A.

1998-11-01

The TMAP4 (G. Longhurst, et al. INEL 1992) model of hydrogen isotope transport in solid materials includes a particle diffusion calculation with Fick's Law modified for Soret Effect (Thermal Diffusion or Thermomigration), coupled to heat transport calculations which are needed because of the strong temperature dependence of diffusivity. These TMAP4 calculations applied to NIF show that high temperatures approaching the melting point and strong thermal gradients of 10^6 K/cm are reached in the first micron of wall material during the SXR pulse. These strong thermal gradients can drive hydrogen isotope migration up or down the thermal gradient depending on the sign of the heat of transport (Soret coefficient) which depends on whether the material dissolves hydrogen endothermically or exothermically. Two candidates for NIF wall material-boron carbide and stainless steel are compared. Boron carbide dissolves hydrogen exothermically so it may drive Soret migration down the thermal gradient deeper into the material, although the thermal gradient is not as large and hydrogen is not as mobile as in stainless steel. Stainless steel dissolves hydrogen endothermically, with a negative Soret coefficient which can drive hydrogen up the thermal gradient and out of the wall.

Magnetic study of Co-doped CdSe nanoparticles

NASA Astrophysics Data System (ADS)

Das, Sayantani; Banerjee, Sourish; Sinha, T. P.

2018-04-01

Cobalt (2 %, 5 % and 10 %) doped cadmium selenide (CdSe) nanoparticles have been synthesized by soft chemical route. The XRD pattern shows the cubic structure of the sample. Crystallization temperature of the samples is calculated using differential scanning calorimeter. The average particle size of all the samples is found to be ˜ 25 nm. Field dependent (M-H) and temperature dependent (M-T) magnetization explains the presence of ferromagnetic components in the samples at room temperature and low temperature. In order to estimate the antiferromagnetic coupling among the doped TM atoms, an M-T measurement at 500 Oe has been carried out under zero field cooled (ZFC) and field cooled (FC) conditions and Curie-Weiss temperature θ of the samples has been estimated from 1/χ vs T plots.

Evaluating linear response in active systems with no perturbing field: Application to the calculation of an effective temperature

NASA Astrophysics Data System (ADS)

Szamel, Grzegorz

We present a method for the evaluation of time-dependent linear response functions for systems of active particles propelled by a persistent (colored) noise from unperturbed simulations. The method is inspired by the Malliavin weights sampling method proposed earlier for systems of (passive) Brownian particles. We illustrate our method by evaluating a linear response function for a single active particle in an external harmonic potential. As an application, we calculate the time-dependent mobility function and an effective temperature, defined through the Einstein relation between the self-diffusion and mobility coefficients, for a system of active particles interacting via a screened-Coulomb potential. We find that this effective temperature decreases with increasing persistence time of the self-propulsion. Initially, for not too large persistence times, it changes rather slowly, but then it decreases markedly when the persistence length of the self-propelled motion becomes comparable with the particle size. Supported by NSF and ERC.

Computation of infrared cooling rates in the water vapor bands

NASA Technical Reports Server (NTRS)

Chou, M. D.; Arking, A.

1978-01-01

A fast but accurate method for calculating the infrared radiative terms due to water vapor has been developed. It makes use of the far wing approximation to scale transmission along an inhomogeneous path to an equivalent homogeneous path. Rather than using standard conditions for scaling, the reference temperatures and pressures are chosen in this study to correspond to the regions where cooling is most significant. This greatly increased the accuracy of the new method. Compared to line by line calculations, the new method has errors up to 4% of the maximum cooling rate, while a commonly used method based upon the Goody band model (Rodgers and Walshaw, 1966) introduces errors up to 11%. The effect of temperature dependence of transmittance has also been evaluated; the cooling rate errors range up to 11% when the temperature dependence is ignored. In addition to being more accurate, the new method is much faster than those based upon the Goody band model.

Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5

PubMed Central

Zhang, Q.; Li, G.; Rhodes, D.; Kiswandhi, A.; Besara, T.; Zeng, B.; Sun, J.; Siegrist, T.; Johannes, M. D.; Balicas, L.

2013-01-01

Here, we report the discovery of superconductivity in a new transition metal-chalcogenide compound, i.e. Nb2Pd0.81S5, with a transition temperature Tc ≅ 6.6 K. Despite its relatively low Tc, it displays remarkably high and anisotropic superconducting upper critical fields, e.g. μ0Hc2 (T → 0 K) > 37 T for fields applied along the crystallographic b-axis. For a field applied perpendicularly to the b-axis, μ0Hc2 shows a linear dependence in temperature which coupled to a temperature-dependent anisotropy of the upper critical fields, suggests that Nb2Pd0.81S5 is a multi-band superconductor. This is consistent with band structure calculations which reveal nearly cylindrical and quasi-one-dimensional Fermi surface sheets having hole and electron character, respectively. The static spin susceptibility as calculated through the random phase approximation, reveals strong peaks suggesting proximity to a magnetic state and therefore the possibility of unconventional superconductivity. PMID:23486091

Calculation of individual isotope equilibrium constants for implementation in geochemical models

USGS Publications Warehouse

Thorstenson, Donald C.; Parkhurst, David L.

2002-01-01

Theory is derived from the work of Urey to calculate equilibrium constants commonly used in geochemical equilibrium and reaction-transport models for reactions of individual isotopic species. Urey showed that equilibrium constants of isotope exchange reactions for molecules that contain two or more atoms of the same element in equivalent positions are related to isotope fractionation factors by , where is n the number of atoms exchanged. This relation is extended to include species containing multiple isotopes, for example and , and to include the effects of nonideality. The equilibrium constants of the isotope exchange reactions provide a basis for calculating the individual isotope equilibrium constants for the geochemical modeling reactions. The temperature dependence of the individual isotope equilibrium constants can be calculated from the temperature dependence of the fractionation factors. Equilibrium constants are calculated for all species that can be formed from and selected species containing , in the molecules and the ion pairs with where the subscripts g, aq, l, and s refer to gas, aqueous, liquid, and solid, respectively. These equilibrium constants are used in the geochemical model PHREEQC to produce an equilibrium and reaction-transport model that includes these isotopic species. Methods are presented for calculation of the individual isotope equilibrium constants for the asymmetric bicarbonate ion. An example calculates the equilibrium of multiple isotopes among multiple species and phases.

Temperature-dependent ac conductivity and dielectric response of vanadium doped CaCu3Ti4O12 ceramic

NASA Astrophysics Data System (ADS)

Sen, A.; Maiti, U. N.; Thapa, R.; Chattopadhyay, K. K.

2011-09-01

Successful incorporation of vanadium dopant within the giant dielectric material CaCu 3Ti 4O12 (CCTO) through a conventional solid-state sintering process is achieved and its influence on the dielectric as well as electrical properties as a function of temperature and frequency is reported here. Proper crystalline phase formation together with dopant induced lattice constant shrinkage was confirmed through X-ray diffraction. The temperature dependence of the dielectric constant at different constant frequencies was investigated. We infer that the correlated barrier hopping (CBH) model is dominant in the conduction mechanism of the ceramic as per the temperature-dependent ac conductivity measurements. The electronic parameters such as density of the states at the Fermi level, N( E f) and hopping distance, R ω of the ceramic were also calculated using this model.

A Time-dependant atmospheric model of HD209458b

NASA Astrophysics Data System (ADS)

Iro, N.; Bézard, B.; Guillot, T.

2004-11-01

Charbonneau et al. (2002) conducted HST spectroscopic observations of HD209458 centered on the sodium doublet at 589.3 nm. An absorption feature was found, interpreted as an absorption from the sodium in the planet's atmosphere. However, this feature is weaker than predicted by static radiative equilibrium atmospheric models of HD209458b. We present a time-dependent radiative model of the atmosphere of HD209458b and investigate its thermal structure and chemical composition. Time-dependent temperature profiles are calculated, assuming a constant-with-height zonal wind, modelled as a solid body rotation. We predict day-night variations of the effective temperature of ˜600 K, for an equatorial rotation rate of 1 km s-1, in good agreement with the predictions by Showman & Guillot, 2002. At high altitudes (mbar pressures or less), the night temperatures are low enough to allow sodium to condense into Na2S. Synthetic transit spectra of the visible Na doublet show a much weaker sodium absorption on the morning limb than on the evening limb. The calculated dimming of the sodium feature during a planetary transit agrees with the value reported by Charbonneau et al. (2002).

Microscopic Description of Thermodynamics of Lipid Membrane at Liquid-Gel Phase Transition

NASA Astrophysics Data System (ADS)

Kheyfets, B.; Galimzyanov, T.; Mukhin, S.

2018-05-01

A microscopic model of the lipid membrane is constructed that provides analytically tractable description of the physical mechanism of the first order liquid-gel phase transition. We demonstrate that liquid-gel phase transition is cooperative effect of the three major interactions: inter-lipid van der Waals attraction, steric repulsion and hydrophobic tension. The model explicitly shows that temperature-dependent inter-lipid steric repulsion switches the system from liquid to gel phase when the temperature decreases. The switching manifests itself in the increase of lateral compressibility of the lipids as the temperature decreases, making phase with smaller area more preferable below the transition temperature. The model gives qualitatively correct picture of abrupt change at transition temperature of the area per lipid, membrane thickness and volume per hydrocarbon group in the lipid chains. The calculated dependence of phase transition temperature on lipid chain length is in quantitative agreement with experimental data. Steric repulsion between the lipid molecules is shown to be the only driver of the phase transition, as van der Waals attraction and hydrophobic tension are weakly temperature dependent.

Evaluation of molecular volume change of block copolymer depending on temperature: A SANS study

DOE PAGES

Kim, Tae-Hwan; Do, Changwoo; Han, Young-Soo

2017-12-24

Amphiphilic Pluronic triblock copolymers form various self-assembled structures such as sphere, cylinder, lamellae and so on, depending on temperature, leading to the increase of hydrophobicity of block copolymers. However, the effective molecular volume change of the block copolymer has not been fully exploited yet, when temperature increases. Here in this paper, we have investigated the effective molecular volume change of the block copolymer upon heating by using the contrast variation small angle neutron scattering. The scattering length densities (SLDs) of the block copolymer were experimentally obtained from the neutron scattering contrast variation method between the solvent and the block copolymermore » at varying temperature. Even though the SLD, which is the intrinsic property of the material, should not be changed by temperature elevation, it was dependent on temperature, indicating that the molecular volume is changed. Therefore, we obtained the increase rate of the molecular volume change of the block copolymer (the effective molecular volume change) from the comparison of the calculated SLD and the standard SLD, which is evaluated by plotting the SANS intensity at the first order Bragg peak as the function of temperature at each volume fraction of D 2O and H 2O that is about 25.5%–51.3% depending on temperature.« less

Evaluation of molecular volume change of block copolymer depending on temperature: A SANS study

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

Kim, Tae-Hwan; Do, Changwoo; Han, Young-Soo

Amphiphilic Pluronic triblock copolymers form various self-assembled structures such as sphere, cylinder, lamellae and so on, depending on temperature, leading to the increase of hydrophobicity of block copolymers. However, the effective molecular volume change of the block copolymer has not been fully exploited yet, when temperature increases. Here in this paper, we have investigated the effective molecular volume change of the block copolymer upon heating by using the contrast variation small angle neutron scattering. The scattering length densities (SLDs) of the block copolymer were experimentally obtained from the neutron scattering contrast variation method between the solvent and the block copolymermore » at varying temperature. Even though the SLD, which is the intrinsic property of the material, should not be changed by temperature elevation, it was dependent on temperature, indicating that the molecular volume is changed. Therefore, we obtained the increase rate of the molecular volume change of the block copolymer (the effective molecular volume change) from the comparison of the calculated SLD and the standard SLD, which is evaluated by plotting the SANS intensity at the first order Bragg peak as the function of temperature at each volume fraction of D 2O and H 2O that is about 25.5%–51.3% depending on temperature.« less

Optical spectroscopy of the Weyl semimetal TaAs

DOE PAGES

Xu, B.; Dai, Y. M.; Zhao, L. X.; ...

2016-03-24

Here, we present a systematic study of both the temperature and frequency dependence of the optical response in TaAs, a material that has recently been realized to host the Weyl semimetal state. Our study reveals that the optical conductivity of TaAs features a narrow Drude response alongside a conspicuous linear dependence on frequency. The weight of the Drude peak decreases upon cooling, following a T 2 temperature dependence, in good agreement with theoretical predictions. Two linear components with distinct slopes dominate the low-temperature optical conductivity. A comparison between our experimental results and theoretical calculations suggests that the linear conductivity belowmore » ~230 cm –1 arises purely from interband transitions near the Weyl points, providing rich information about the Weyl semimetal state in TaAs.« less

The residual and temperature-dependent resistance of reference-grade platinum wire below 13.8 K

NASA Astrophysics Data System (ADS)

Tew, W. L.; Murdock, W. E.; Chojnacky, M. J.; Ripple, D. C.

2013-09-01

We report the Residual Resistance Ratio (RRR) and resistance ratio W(GaMP) (gallium melting point) values for well-annealed samples of the original NIST platinum thermoelectric standard (SRM 1967), for its contemporary substitute SRM 1967a, and for a collection of NIST capsule-type SPRTs. The RRR dependence on annealing temperature is investigated and our results are compared with calculations based on contemporary chemical impurity analyses. The data are corrected to remove temperature-dependent components to derive the RRR at 0 K using W(T) data over the range 1 K

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.

Temperature dependence of the pressure broadening of spectral lines

NASA Astrophysics Data System (ADS)

Roston, G. D.; Helmi, M. S.

2012-12-01

The aim of this work is to obtain a formula relating the pressure broadening coefficient of the spectral line β with the temperature T, when the difference potential ΔV(R) between the upper and lower states of the emitting atom is represented by (Lennard - Jones) potential, The obtained formula is a power index law of β on T. This formula is applied for calculating β for different interactions of Ar, Ne, TI, Hg, Cd and Zn with the inert gases (Xe, Kr, Ar, Ne and He) at different temperatures. The results of these calculations are in good agreement with the corresponding values obtained before numerically. The obtained formula is considered very important in astrophysical problems.

Linear analysis using secants for materials with temperature dependent nonlinear elastic modulus and thermal expansion properties

NASA Astrophysics Data System (ADS)

Pepi, John W.

2017-08-01

Thermally induced stress is readily calculated for linear elastic material properties using Hooke's law in which, for situations where expansion is constrained, stress is proportional to the product of the material elastic modulus and its thermal strain. When material behavior is nonlinear, one needs to make use of nonlinear theory. However, we can avoid that complexity in some situations. For situations in which both elastic modulus and coefficient of thermal expansion vary with temperature, solutions can be formulated using secant properties. A theoretical approach is thus presented to calculate stresses for nonlinear, neo-Hookean, materials. This is important for high acuity optical systems undergoing large temperature extremes.

INTERACTION OF LASER RADIATION WITH MATTER: Calculation of the kinetics of heating and structural changes in the cartilaginous tissue under the action of laser radiation

NASA Astrophysics Data System (ADS)

Sobol', E. N.; Kitai, M. S.

1998-07-01

A theoretical model is developed for the calculation of the temperature fields and determination of the size of a zone with structural changes in the cartilaginous tissue. The model is based on a simultaneous analysis of the heat and mass transfer processes and it takes into account the bulk absorption of laser radiation by the tissue, surface evaporation of water, and temperature dependences of the diffusion coefficients. It is assumed that under the influence of a phase transition between free and bound water, caused by heating of the cartilage to 70°C, the proteoglycans of the cartilage matrix become mobile and, as a result of such mass transfer, structural changes are induced in the cartilaginous tissue causing relaxation of stresses or denaturation. It is shown that the maximum temperature is then reached not on the irradiated surface but at some distance from it, and that the size of the zones of structural changes (denaturation depth) depends strongly on the energy density of the laser radiation and its wavelength, on the duration of the irradiation, and on the cartilage thickness. This model makes it possible to calculate the temperature fields and the depth of structural changes in laser-induced relaxation of stresses and changes in the shape of the cartilaginous tissue.

Investigation of Laser Parameters in Silicon Pulsed Laser Conduction Welding

NASA Astrophysics Data System (ADS)

Shayganmanesh, Mahdi; Khoshnoud, Afsaneh

2016-03-01

In this paper, laser welding of silicon in conduction mode is investigated numerically. In this study, the effects of laser beam characteristics on the welding have been studied. In order to model the welding process, heat conduction equation is solved numerically and laser beam energy is considered as a boundary condition. Time depended heat conduction equation is used in our calculations to model pulsed laser welding. Thermo-physical and optical properties of the material are considered to be temperature dependent in our calculations. Effects of spatial and temporal laser beam parameters such as laser beam spot size, laser beam quality, laser beam polarization, laser incident angle, laser pulse energy, laser pulse width, pulse repetition frequency and welding speed on the welding characteristics are assessed. The results show that how the temperature dependent thermo-physical and optical parameters of the material are important in laser welding modeling. Also the results show how the parameters of the laser beam influence the welding characteristics.

A New Cellular Automaton Method Coupled with a Rate-dependent (CARD) Model for Predicting Dynamic Recrystallization Behavior

NASA Astrophysics Data System (ADS)

Azarbarmas, M.; Aghaie-Khafri, M.

2018-03-01

A comprehensive cellular automaton (CA) model should be coupled with a rate-dependent (RD) model for analyzing the RD deformation of alloys at high temperatures. In the present study, a new CA technique coupled with an RD model—namely, CARD—was developed. The proposed CARD model was used to simulate the dynamic recrystallization phenomenon during the hot deformation of the Inconel 718 superalloy. This model is capable of calculating the mean grain size and volume fraction of dynamic recrystallized grains, and estimating the phenomenological flow behavior of the material. In the presented model, an actual orientation definition comprising three Euler angles was used by implementing the electron backscatter diffraction data. For calculating the lattice rotation of grains, it was assumed that all slip systems of grains are active during the high-temperature deformation because of the intrinsic rate dependency of the procedure. Moreover, the morphological changes in grains were obtained using a topological module.

On relaxation nature of glass transition in amorphous materials

NASA Astrophysics Data System (ADS)

Sanditov, Damba S.; Ojovan, Michael I.

2017-10-01

A short review on relaxation theories of glass transition is presented. The main attention is paid to modern aspects of the glass transition equation qτg = C, suggested by Bartenev in 1951 (q - cooling rate of the melt, τg - structural relaxation time at the glass transition temperature Tg). This equation represents a criterion of structural relaxation at transition from liquid to glass at T = Tg (analogous to the condition of mechanical relaxation ωτ = 1, where the maximum of mechanical loss is observed). The empirical parameter С = δTg has the meaning of temperature range δTg that characterizes the liquid-glass transition. Different approaches of δTg calculation are reviewed. In the framework of the model of delocalized atoms a modified kinetic criterion of glass transition is proposed (q/Tg)τg = Cg, where Cg ≅ 7·10-3 is a practically universal dimensionless constant. It depends on fraction of fluctuation volume fg, which is frozen at the glass transition temperature Cg = fg/ln(1/fg). The value of fg is approximately constant fg ≅ 0.025. At Tg the process of atom delocalization, i.e. its displacement from the equilibrium position, is frozen. In silicate glasses atom delocalization is reduced to critical displacement of bridge oxygen atom in Si-O-Si bridge necessary to switch a valence bond according to Muller and Nemilov. An equation is derived for the temperature dependence of viscosity of glass-forming liquids in the wide temperature range, including the liquid-glass transition and the region of higher temperatures. Notion of (bridge) atom delocalization is developed, which is related to necessity of local low activation deformation of structural network for realization of elementary act of viscous flow - activated switch of a valence (bridge) bond. Without atom delocalization (;trigger mechanism;) a switch of the valence bond is impossible and, consequently, the viscous flow. Thus the freezing of atom delocalization process at low temperatures, around Tg, leads to the cease of the viscous flow and transition of a melt to a glassy state. This occurs when the energy of disordered lattice thermal vibrations averaged to one atom becomes equal or less than the energy of atom delocalization. The Bartenev equation for cooling rate dependence of glass transition temperature Tg = Tg(q) is discussed. The value of fg calculated from the data on the Tg(q) dependence coincides with result of the fg calculation using the data on viscosity near the glass transition. Derivation of the Bartenev equation with the account of temperature dependence of activation energy of glass transition process is considered. The obtained generalized relation describes the Tg(q) dependence in a wider interval of the cooling rate compared Bartenev equation. Experimental data related to standard cooling rate q = 3 K/min were used in this work.

Impact of temperature on performance in two species of South African dwarf chameleon, Bradypodion pumilum and B. occidentale.

PubMed

Segall, Marion; Tolley, Krystal A; Vanhooydonck, Bieke; Measey, G John; Herrel, Anthony

2013-10-15

Temperature is an extrinsic factor that influences reptile behavior because of its impact on reptile physiology. Understanding the impact of temperature on performance traits is important as it may affect the ecology and fitness of ectothermic animals such as reptiles. Here, we examined the temperature dependence of performance in two species of South African dwarf chameleon (Bradypodion): one adapted to a semi-arid environment and one to a mesic environment. Ecologically relevant performance traits were tested at different temperatures to evaluate their thermal dependence, and temperature-performance breadths for 80% and 90% of each performance trait were calculated. Our results show distinct differences in the thermal dependence of speed- versus force-related performance traits. Moreover, our results show that the semi-arid species is better adapted to higher temperatures and as such has a better chance of coping with the predicted increases in environmental temperature. The mesic area-adapted species seems to be more sensitive to an increase in temperature and could therefore potentially be threatened by the predicted future climate change. However, further studies investigating the potential for acclimation in chameleons are needed to better understand how animals may respond to future climate change.

A general strategy for performing temperature-programming in high performance liquid chromatography--further improvements in the accuracy of retention time predictions of segmented temperature gradients.

PubMed

Wiese, Steffen; Teutenberg, Thorsten; Schmidt, Torsten C

2012-01-27

In the present work it is shown that the linear elution strength (LES) model which was adapted from temperature-programming gas chromatography (GC) can also be employed for systematic method development in high-temperature liquid chromatography (HT-HPLC). The ability to predict isothermal retention times based on temperature-gradient as well as isothermal input data was investigated. For a small temperature interval of ΔT=40°C, both approaches result in very similar predictions. Average relative errors of predicted retention times of 2.7% and 1.9% were observed for simulations based on isothermal and temperature-gradient measurements, respectively. Concurrently, it was investigated whether the accuracy of retention time predictions of segmented temperature gradients can be further improved by temperature dependent calculation of the parameter S(T) of the LES relationship. It was found that the accuracy of retention time predictions of multi-step temperature gradients can be improved to around 1.5%, if S(T) was also calculated temperature dependent. The adjusted experimental design making use of four temperature-gradient measurements was applied for systematic method development of selected food additives by high-temperature liquid chromatography. Method development was performed within a temperature interval from 40°C to 180°C using water as mobile phase. Two separation methods were established where selected food additives were baseline separated. In addition, a good agreement between simulation and experiment was observed, because an average relative error of predicted retention times of complex segmented temperature gradients less than 5% was observed. Finally, a schedule of recommendations to assist the practitioner during systematic method development in high-temperature liquid chromatography was established. Copyright © 2011 Elsevier B.V. All rights reserved.

Temperature dependence dynamical permeability characterization of magnetic thin film using near-field microwave microscopy

NASA Astrophysics Data System (ADS)

Hung, Le Thanh; Phuoc, Nguyen N.; Wang, Xuan-Cong; Ong, C. K.

2011-08-01

A temperature dependence characterization system of microwave permeability of magnetic thin film up to 5 GHz in the temperature range from room temperature up to 423 K is designed and fabricated as a prototype measurement fixture. It is based on the near field microwave microscopy technique (NFMM). The scaling coefficient of the fixture can be determined by (i) calibrating the NFMM with a standard sample whose permeability is known; (ii) by calibrating the NFMM with an established dynamic permeability measurement technique such as shorted microstrip transmission line perturbation method; (iii) adjusting the real part of the complex permeability at low frequency to fit the value of initial permeability. The algorithms for calculating the complex permeability of magnetic thin films are analyzed. A 100 nm thick FeTaN thin film deposited on Si substrate by sputtering method is characterized using the fixture. The room temperature permeability results of the FeTaN film agree well with results obtained from the established short-circuited microstrip perturbation method. Temperature dependence permeability results fit well with the Landau-Lifshitz-Gilbert equation. The temperature dependence of the static magnetic anisotropy H_K^{sta}, the dynamic magnetic anisotropy H_K^{dyn}, the rotational anisotropy Hrot, together with the effective damping coefficient αeff, ferromagnetic resonance fFMR, and frequency linewidth Δf of the thin film are investigated. These temperature dependent magnetic properties of the magnetic thin film are important to the high frequency applications of magnetic devices at high temperatures.

Temperature dependent current transport of Pd/ZnO nanowire Schottky diodes

NASA Astrophysics Data System (ADS)

Gayen, R. N.; Bhattacharyya, S. R.; Jana, P.

2014-09-01

Zinc oxide (ZnO) nanowire based Schottky barrier diodes are fabricated by depositing Pd metal contact on top of vertically well-aligned ZnO nanowire arrays. A vertical array of ZnO nanowires on indium tin oxide (ITO) coated glass substrates is synthesized by hybrid wet chemical route. Scanning electron microscopy (SEM), x-ray diffraction (XRD) and x-ray photoelectron spectroscopy (XPS) measurement confirm the formation of stoichiometric well-aligned hexagonal (h-ZnO) nanowire arrays with wurtzite structure. Temperature dependent current-voltage (I-V) measurements on palladium-ZnO (Pd/ZnO) nanowire Schottky junctions in the temperature range 303-383 K exhibit excellent rectifying character. From these nonlinear I-V plots, different electrical parameters of diode-like reverse saturation current, barrier height and ideality factor are determined as a function of temperature assuming pure thermionic emission model. The ideality factor is found to decrease while the barrier height increases with the increase in temperature. The series resistance values calculated from Cheung’s functions also show temperature dependency. Such behavior can be attributed to the presence of defects that traps carriers, and barrier height inhomogeneity at the interface of the barrier junction. After barrier height inhomogeneity correction, considering a Gaussian distributed barrier height fluctuation across the Pd/ZnO interface, the estimated values of mean barrier height and modified Richardson constant are more closely matched to the theoretically predicted value for Pd/ZnO Schottky barrier diodes. The variation of density of interface states as a function of interface state energy is also calculated.

Thermodynamic analysis of onset characteristics in a miniature thermoacoustic Stirling engine

NASA Astrophysics Data System (ADS)

Huang, Xin; Zhou, Gang; Li, Qing

2013-06-01

This paper analyzes the onset characteristics of a miniature thermoacoustic Stirling heat engine using the thermodynamic analysis method. The governing equations of components are reduced from the basic thermodynamic relations and the linear thermoacoustic theory. By solving the governing equation group numerically, the oscillation frequencies and onset temperatures are obtained. The dependences of the kinds of working gas, the length of resonator tube, the diameter of resonator tube, on the oscillation frequency are calculated. Meanwhile, the influences of hydraulic radius and mean pressure on the onset temperature for different working gas are also presented. The calculation results indicate that there exists an optimal dimensionless hydraulic radius to obtain the lowest onset temperature, whose value lies in the range of 0.30-0.35 for different working gases. Furthermore, the amplitude and phase relationship of pressures and volume flows are analyzed in the time-domain. Some experiments have been performed to validate the calculations. The calculation results agree well with the experimental values. Finally, an error analysis is made, giving the reasons that cause the errors of theoretical calculations.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

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

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de; Yachmenev, Andrey

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in verymore » good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.« less

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.

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.

Thermodynamic parameters of phase transitions of perfluoro-N-(4-methylcyclohexyl)piperidine

NASA Astrophysics Data System (ADS)

Druzhinina, A. I.; Efimova, A. A.; Varushchenko, R. M.; Chelovskaya, N. V.

2007-12-01

The heat capacity of perfluoro-N-(4-methylcyclohexyl)piperidine (PMCP) was measured by low-temperature adiabatic calorimetry. The purity of the substance ( N 1 = 99.66 mol %), triple point temperature ( T tp = 293.26 K), and enthalpy of fusion (Δfus H {m/°} = 8.32 kJ/mol) were determined. The enthalpy of vaporization was measured by calorimetry at 298.15 K (Δvap H {m/°}(298.15 K) = 56.56 kJ/mol). The temperature dependence of the saturated vapor pressure of PMCP over the pressure range 6.2-101.6 kPa was determined by comparative ebulliometry. The normal boiling point ( T n.b. = 460.74 K), ehthalpies of vaporization (at various temperatures), and critical parameters of PMCP were calculated. The calculated and experimental values of Δvap H {m/°}(298.15 K) agree to within measurement errors, which proves the reliability of these values and pT parameters used in calculations.

Technical Reports - FY16 Q1 - October-December 2015

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

Lordi, Vincenzo; Rubenstein, Brenda M.; Ray, Keith G.

2016-01-20

Recent experiments have demonstrated that the frequency dependence of motional heating rates in ion traps can vary dramatically with temperature.1-6 More specifically, it has been shown that, at temperatures below roughly 70 K, heating rates are substantially lower than those observed at temperatures above 70 K.1,2 These observations, combined with experiments that show that ion bombardment may also reduce heating rates,4,5 suggest that one potential source of heating may be the presence of unwanted adatoms on trap surfaces. Based upon this evidence, this past quarter, we have used our previously detailed microscopic model of anomalous heating to study which adatomsmore » may be responsible for the observed temperature-dependent scaling of motional heating rates with frequency. We have also examined the validity of one of the key assumptions in our model - that surface adatom dipoles can be accurately obtained from a variational ansatz - by using more direct DFT calculations of the dipole moments. Our current results suggest that the adatoms potentially responsible for the observed motional heating rates should bind weakly to the electrode surface and likely have a mass that exceeds that of Ne. Preliminary DFT calculations suggest that an analytical adatom dipole model,9 previously used in the ion trap noise literature7 to obtain the dipole as a function of adatom-surface distance, may be insufficiently accurate. Therefore, we are working toward obtaining a tabulation of the distance-dependent dipole for several adsorbates using first principles calculations for more accurate input to the heating model. The accurate calculation of the adatom dipole is important because its fluctuation is what couples to and heats the trapped ion qubit. Future work will focus on calculating the frequency spectra of a variety of hydrocarbons, which should have the binding characteristics identified below as necessary for reproducing experimental results. Upcoming efforts will moreover be directed toward deriving an improved microscopic model of heating which will enable direct comparisons of heating rates with measured ion-surface distances and will more accurately account for experimental parameters such as the trapping frequency, ion-electrode distance, and RF power applied to the electrodes.« less

Reaction of SO2 with OH in the atmosphere.

PubMed

Long, Bo; Bao, Junwei Lucas; Truhlar, Donald G

2017-03-15

The OH + SO 2 reaction plays a critical role in understanding the oxidation of SO 2 in the atmosphere, and its rate constant is critical for clarifying the fate of SO 2 in the atmosphere. The rate constant of the OH + SO 2 reaction is calculated here by using beyond-CCSDT correlation energy calculations for a benchmark, validated density functional methods for direct dynamics, canonical variational transition state theory with anharmonicity and multidimensional tunneling for the high-pressure rate constant, and system-specific quantum RRK theory for pressure effects; the combination of these methods can compete in accuracy with experiments. There has been a long-term debate in the literature about whether the OH + SO 2 reaction is barrierless, but our calculations indicate a positive barrier with an transition structure that has an enthalpy of activation of 0.27 kcal mol -1 at 0 K. Our results show that the high-pressure limiting rate constant of the OH + SO 2 reaction has a positive temperature dependence, but the rate constant at low pressures has a negative temperature dependence. The computed high-pressure limiting rate constant at 298 K is 1.25 × 10 -12 cm 3 molecule -1 s -1 , which agrees excellently with the value (1.3 × 10 -12 cm 3 molecule -1 s -1 ) recommended in the most recent comprehensive evaluation for atmospheric chemistry. We show that the atmospheric lifetime of SO 2 with respect to oxidation by OH depends strongly on altitude (in the range 0-50 km) due to the falloff effect. We introduce a new interpolation procedure for fitting the combined temperature and pressure dependence of the rate constant, and it fits the calculated rate constants over the whole range with a mean unsigned error of only 7%. The present results provide reliable kinetics data for this specific reaction, and also they demonstrate convenient theoretical methods that can be reliable for predicting rate constants of other gas-phase reactions.

Leading temperature dependence of the conductance in Kondo-correlated quantum dots.

PubMed

Aligia, A A

2018-04-18

Using renormalized perturbation theory in the Coulomb repulsion, we derive an analytical expression for the leading term in the temperature dependence of the conductance through a quantum dot described by the impurity Anderson model, in terms of the renormalized parameters of the model. Taking these parameters from the literature, we compare the results with published ones calculated using the numerical renormalization group obtaining a very good agreement. The approach is superior to alternative perturbative treatments. We compare in particular to the results of a simple interpolative perturbation approach.

Temperature dependences of saturated vapor pressure and the enthalpy of vaporization of n-pentyl esters of dicarboxylic acids

NASA Astrophysics Data System (ADS)

Portnova, S. V.; Krasnykh, E. L.; Levanova, S. V.

2016-05-01

The saturated vapor pressures and enthalpies of vaporization of n-pentyl esters of linear C2-C6 dicarboxylic acids are determined by the transpiration method in the temperature range of 309.2-361.2 K. The dependences of enthalpies of vaporization on the number of carbon atoms in the molecule and on the retention indices have been determined. The predictive capabilities of the existing calculation schemes for estimation of enthalpy of vaporization of the studied compounds have been analyzed.

Theoretical investigation on the magnetic and electric properties in TbSb compound through an anisotropic microscopic model

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

Ranke, P. J. von, E-mail: von.ranke@uol.com.br; Ribeiro, P. O.; Alho, B. P.

2016-05-14

We report the strong correlations between the magnetoresistivity and the magnetic entropy change in the cubic antiferromagnetic TbSb compound. The theoretical investigation was performed through a microscopic model which takes into account the crystalline electrical field anisotropy, exchange coupling interactions between the up and down magnetic sublattices, and the Zeeman interaction. The easy magnetization directions changes from 〈001〉 to 〈110〉 and then to 〈111〉 observed experimentally was successfully theoretically described. Also, the calculation of the temperature dependence of electric resistivity showed good agreement with the experimental data. Theoretical predictions were calculated for the temperature dependence of the magnetic entropy andmore » resistivity changes upon magnetic field variation. Besides, the difference in the spin up and down sublattices resistivity was investigated.« less

Temperature dependent effective potential method for accurate free energy calculations of solids

NASA Astrophysics Data System (ADS)

Hellman, Olle; Steneteg, Peter; Abrikosov, I. A.; Simak, S. I.

2013-03-01

We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on ab initio molecular dynamics followed by a mapping onto a model Hamiltonian that describes the lattice dynamics. The formalism and the numerical aspects of the technique are described in detail. A number of practical examples are given, and results are presented, which confirm the usefulness of TDEP within ab initio and classical molecular dynamics frameworks. In particular, we examine from first principles the behavior of force constants upon the dynamical stabilization of the body centered phase of Zr, and show that they become more localized. We also calculate the phase diagram for 4He modeled with the Aziz potential and obtain results which are in favorable agreement both with respect to experiment and established techniques.

Fermiology of Ce2 Rh3 Ge5

NASA Astrophysics Data System (ADS)

Wartenbe, Mark

The competition between localized and delocalized f electrons in heavy fermion materials produces a wide variety of interesting physical phenomena. Among these compounds is Ce2Rh3Ge5. This heavy-fermion system undergoes an antiferromagnetic transition below 4K and exhibits an angle dependent magnetic phase transition around 25 tesla. In addition, RF conductivity measurements in pulsed field (65T) have revealed quantum oscillations. Temperature dependence at fixed angle indicates relatively heavy effective masses of values ranging from ~3me on up to ~10me. This indicates that the narrow f-electron density of states is partially hybridized close to the Fermi energy, but also places strict cryogenic constraints upon the measurement (3Helium temperatures are required). Fermi surface calculations have produced complex figures which lend validation to such rich behavior. Presented are updated measurements including magnetization and revised theoretical calculations..

Temperature-dependent spectral mismatch corrections

DOE PAGES

Osterwald, Carl R.; Campanelli, Mark; Moriarty, Tom; ...

2015-11-01

This study develops the mathematical foundation for a translation of solar cell short-circuit current from one thermal and spectral irradiance operating condition to another without the use of ill-defined and error-prone temperature coefficients typically employed in solar cell metrology. Using the partial derivative of quantum efficiency with respect to temperature, the conventional isothermal expression for spectral mismatch corrections is modified to account for changes of current due to temperature; this modification completely eliminates the need for short-circuit-current temperature coefficients. An example calculation is provided to demonstrate use of the new translation.

Angle-resolved Photoemission of CeCoIn5: Detailed Comparison to LDA and LDA+DMFT

NASA Astrophysics Data System (ADS)

Allen, J. W.

2008-03-01

Highly-automated photon-dependent angle resolved photoemission spectroscopy (ARPES) in the energy range of 80-200 eV has been used to characterize the three dimensional (3D) Fermi surface (FS) topology and electronic band structure of cleaved single crystals of CeCoIn5. The sample temperature of 26K is well below the lattice coherence onset temperature of 45K found in a recent ``two fluid'' analysis of transport data. Detailed comparison of ARPES FS contours to LDA calculations for the Ce 4f electrons treated as itinerant or confined to the core reveals remarkable agreement to fine topological details of the f-core calculations. Also in agreement to the f-core calculations is the experimental absence of extra electron-like contours predicted in the f-itinerant calculation, originating from α and β bands re-entrant below EF along Z-A. Finally, the areas enclosed by FS contours for the α and β bands are significantly smaller than are found in very low temperature CeCoIn5 de Haas van Alphen data that agrees generally with the f-itinerant calculation. It is concluded that clear signatures of coherence in the transport data can develop at temperatures for which the f-electrons are not yet included in the FS. In this connection, comparison will also be made to recent T-dependent LDA+DMFT calculations for CeIrIn5. This work was done in collaboration with J. D. Denlinger, Feng Wang, R. S. Singh, K. Rossnagel, S. Elgazzar, P. M. Oppeneer, V. S. Zapf and M. B. Maple, and was supported by the U.S. DOE (DE-AC03-76SF00098 at the ALS, DE-FG02-07ER46379 at UM for current work, DE FG02-04ER-46105 at UCSD), by the U.S. NSF (DMR-03-02825 at UM for initial work, DMR-03-35173 at UCSD) and by the Swedish Research Council (VR) and the European Commission (JRC-ITU).

Equations of state and stability of MgSiO 3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

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

Lin, Yangzheng; Cohen, Ronald E.; Stackhouse, Stephen

2014-11-10

In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO 3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO 3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from ourmore » QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.« less

Effect of temperature on compact layer of Pt electrode in PEMFCs by first-principles molecular dynamics calculations

NASA Astrophysics Data System (ADS)

He, Yang; Chen, Changfeng; Yu, Haobo; Lu, Guiwu

2017-01-01

Formation of the double-layer electric field and capacitance of the water-metal interface is of significant interest in physicochemical processes. In this study, we perform first- principles molecular dynamics simulations on the water/Pt(111) interface to investigate the temperature dependence of the compact layer electric field and capacitance based on the calculated charge densities. On the Pt (111) surface, water molecules form ice-like structures that exhibit more disorder along the height direction with increasing temperature. The Osbnd H bonds of more water molecules point toward the Pt surface to form Ptsbnd H covalent bonds with increasing temperature, which weaken the corresponding Osbnd H bonds. In addition, our calculated capacitance at 300 K is 15.2 mF/cm2, which is in good agreement with the experimental results. As the temperature increases from 10 to 450 K, the field strength and capacitance of the compact layer on Pt (111) first increase and then decrease slightly, which is significant for understanding the water/Pt interface from atomic level.

Casimir free energy of dielectric films: classical limit, low-temperature behavior and control.

PubMed

Klimchitskaya, G L; Mostepanenko, V M

2017-07-12

The Casimir free energy of dielectric films, both free-standing in vacuum and deposited on metallic or dielectric plates, is investigated. It is shown that the values of the free energy depend considerably on whether the calculation approach used neglects or takes into account the dc conductivity of film material. We demonstrate that there are material-dependent and universal classical limits in the former and latter cases, respectively. The analytic behavior of the Casimir free energy and entropy for a free-standing dielectric film at low temperature is found. According to our results, the Casimir entropy goes to zero when the temperature vanishes if the calculation approach with neglected dc conductivity of a film is employed. If the dc conductivity is taken into account, the Casimir entropy takes the positive value at zero temperature, depending on the parameters of a film, i.e. the Nernst heat theorem is violated. By considering the Casimir free energy of SiO 2 and Al 2 O 3 films deposited on a Au plate in the framework of two calculation approaches, we argue that physically correct values are obtained by disregarding the role of dc conductivity. A comparison with the well known results for the configuration of two parallel plates is made. Finally, we compute the Casimir free energy of SiO 2 , Al 2 O 3 and Ge films deposited on high-resistivity Si plates of different thicknesses and demonstrate that it can be positive, negative and equal to zero. The effect of illumination of a Si plate with laser light is considered. Possible applications of the obtained results to thin films used in microelectronics are discussed.

A time-dependent radiative model of HD 209458b

NASA Astrophysics Data System (ADS)

Iro, N.; Bézard, B.; Guillot, T.

2005-06-01

We present a time-dependent radiative model of the atmosphere of HD 209458b and investigate its thermal structure and chemical composition. In a first step, the stellar heating profile and radiative timescales were calculated under planet-averaged insolation conditions. We find that 99.99% of the incoming stellar flux has been absorbed before reaching the 7 bar level. Stellar photons cannot therefore penetrate deeply enough to explain the large radius of the planet. We derive a radiative time constant which increases with depth and reaches about 8 h at 0.1 bar and 2.3 days at 1 bar. Time-dependent temperature profiles were also calculated, in the limit of a zonal wind that is independent of height (i.e. solid-body rotation) and constant absorption coefficients. We predict day-night variations of the effective temperature of ~600 K, for an equatorial rotation rate of 1 km s-1, in good agreement with the predictions by Showmann & Guillot (2002). This rotation rate yields day-to-night temperature variations in excess of 600 K above the 0.1-bar level. These variations rapidly decrease with depth below the 1-bar level and become negligible below the ~5-bar level for rotation rates of at least 0.5 km s-1. At high altitudes (mbar pressures or less), the night temperatures are low enough to allow sodium to condense into Na2S. Synthetic transit spectra of the visible Na doublet show a much weaker sodium absorption on the morning limb than on the evening limb. The calculated dimming of the sodium feature during planetary transites agrees with the value reported by Charbonneau et al. (2002).

Casimir free energy of dielectric films: classical limit, low-temperature behavior and control

NASA Astrophysics Data System (ADS)

Klimchitskaya, G. L.; Mostepanenko, V. M.

2017-07-01

The Casimir free energy of dielectric films, both free-standing in vacuum and deposited on metallic or dielectric plates, is investigated. It is shown that the values of the free energy depend considerably on whether the calculation approach used neglects or takes into account the dc conductivity of film material. We demonstrate that there are material-dependent and universal classical limits in the former and latter cases, respectively. The analytic behavior of the Casimir free energy and entropy for a free-standing dielectric film at low temperature is found. According to our results, the Casimir entropy goes to zero when the temperature vanishes if the calculation approach with neglected dc conductivity of a film is employed. If the dc conductivity is taken into account, the Casimir entropy takes the positive value at zero temperature, depending on the parameters of a film, i.e. the Nernst heat theorem is violated. By considering the Casimir free energy of SiO2 and Al2O3 films deposited on a Au plate in the framework of two calculation approaches, we argue that physically correct values are obtained by disregarding the role of dc conductivity. A comparison with the well known results for the configuration of two parallel plates is made. Finally, we compute the Casimir free energy of SiO2, Al2O3 and Ge films deposited on high-resistivity Si plates of different thicknesses and demonstrate that it can be positive, negative and equal to zero. The effect of illumination of a Si plate with laser light is considered. Possible applications of the obtained results to thin films used in microelectronics are discussed.

Pressure effect on the long-range order in CeB6

NASA Astrophysics Data System (ADS)

Sera, M.; Ikeda, S.; Iwakubo, H.; Uwatoko, Y.; Hane, S.; Kosaka, M.; Kunii, S.

2006-08-01

The pressure effect of CeB6 was investigated. The pressure dependence of the Néel temperature, TN and the critical field from the antiferro-magnetic phase III to antiferro-quadrupolar phase II, HcIII-II of CeB6 exhibits the unusual pressure dependence that the suppression rate of HcIII-II is much larger than that of TN. In order to explain this unusual result, we have performed the mean field calculation for the 4-sublattice model assuming that the pressure dependence of TN, the antiferro-octupolar and quadrupolar temperatures, Toct and TQ as follows; dTN/dP<0, dToct/dP>dTQ/dP>0 and could explain the unusual pressure dependence of TN and HcIII-II.

Carbon Allotrope Dependence on Temperature and Pressure During Thermal Decomposition of Silicon Carbide

DTIC Science & Technology

2014-03-27

temperature, to its electrical conductivity, while considering its dopant concentration ( or ) [2]. (1-2) As previously stated, temperature effects...electrons [2]. Equations (1-3) and (1-4) are used to calculate electron (or hole) mobility in Si based on total dopant concentration (N) at a given...nickel, or cobalt . The metal catalyst breaks down the carbon feedstock to produce CNTs. As shown in Figure 53 below, 83 gaseous carbon feedstock

Microsoft excel spreadsheets for calculation of P-V-T relations and thermodynamic properties from equations of state of MgO, diamond and nine metals as pressure markers in high-pressure and high-temperature experiments

NASA Astrophysics Data System (ADS)

Sokolova, Tatiana S.; Dorogokupets, Peter I.; Dymshits, Anna M.; Danilov, Boris S.; Litasov, Konstantin D.

2016-09-01

We present Microsoft Excel spreadsheets for calculation of thermodynamic functions and P-V-T properties of MgO, diamond and 9 metals, Al, Cu, Ag, Au, Pt, Nb, Ta, Mo, and W, depending on temperature and volume or temperature and pressure. The spreadsheets include the most common pressure markers used in in situ experiments with diamond anvil cell and multianvil techniques. The calculations are based on the equation of state formalism via the Helmholtz free energy. The program was developed using Visual Basic for Applications in Microsoft Excel and is a time-efficient tool to evaluate volume, pressure and other thermodynamic functions using T-P and T-V data only as input parameters. This application is aimed to solve practical issues of high pressure experiments in geosciences and mineral physics.

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.

Rayleigh scattering cross sections of combustion species at 266, 355, and 532 nm for thermometry applications.

PubMed

Sutton, Jeffrey A; Driscoll, James F

2004-11-15

Rayleigh scattering cross sections are measured for nine combustion species (Ar, N2, O2, CO2, CO, H2, H2O, CH4, and C3H8) at wavelengths of 266, 355, and 532 nm and at temperatures ranging from 295 to 1525 K. Experimental results show that, as laser wavelengths become shorter, polarization effects become important and the depolarization ratio of the combustion species must be accounted for in the calculation of the Rayleigh scattering cross section. Temperature effects on the scattering cross section are also measured. Only a small temperature dependence is measured for cross sections at 355 nm, resulting in a 2-8% increase in cross section at temperatures of 1500 K. This temperature dependence increases slightly for measurements at 266 nm, resulting in a 5-11% increase in cross sections at temperatures of 1450 K.

The effect of temperature on pinning mechanisms in HTS composites

NASA Astrophysics Data System (ADS)

Sotnikova, A. P.; Rudnev, I. A.

2016-09-01

Pinning mechanism in samples of second generation tapes (2G) of high-temperature superconductors (HTS) was studied The critical current and the pinning force were calculated from the magnetization curves measured in the temperature range of 4.2 - 77 K in magnetic fields up to 14 Tesla using vibration sample magnetometer. To determine the pinning mechanism the dependences of pinning force on magnetic field were constructed according to the Dew-Hughes model and Kramer's rule. The obtained dependences revealed a significant influence of the temperature on effectiveness of different types of pinning. At low temperatures the 2G HTS tapes of different manufacturers demonstrated an equal efficiency of the pinning centers but with temperature increase the differences in pinning mechanisms as well as in properties and effectiveness of the pinning centers become obvious. The influence of the pinning mechanism on the energy losses in HTS tapes was shown.

Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia

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

Li, Chen W.; Smith, Hillary L.; Lan, Tian

2015-04-13

Inelastic neutron scattering measurements on monoclinic zirconia (ZrO 2) and 8 mol% yttrium-stabilized zirconia were performed at temperatures from 300 to 1373 ωK. We reported temperature-dependent phonon densities of states (DOS) and Raman spectra obtained at elevated temperatures. First-principles lattice dynamics calculations with density functional theory gave total and partial phonon DOS curves and mode Grüneisen parameters. These mode Grüneisen parameters were used to predict the experimental temperature dependence of the phonon DOS with partial success. However, substantial anharmonicity was found at elevated temperatures, especially for phonon modes dominated by the motions of oxygen atoms. Yttrium-stabilized zirconia (YSZ) was somewhatmore » more anharmonic and had a broader phonon spectrum at low temperatures, owing in part to defects in its structure. YSZ also has a larger vibrational entropy than monoclinic zirconia.« less

Relative role of different radii in the dynamics of 8B+58Ni reaction

NASA Astrophysics Data System (ADS)

Kaur, Amandeep; Sandhu, Kirandeep; Sharma, Manoj K.

2018-05-01

In the present work, we intend to analyze the significance of three different radius terms in the framework of dynamical cluster-decay model (DCM) based calculations. In the majority of DCM based calculations the impact of mass- dependent radius R(A) is extensively analyzed. The other two factors on which the radius term may depend are, the neutron- proton asymmetry and the charge of the decaying fragments. Hence, the asymmetry dependent radius term R(I) and charge dependent radius term R(Z) are incorporated in DCM based calculations to investigate their effect on the reaction dynamics involved. Here, we present an extension of an earlier work based on the decay of 66As* compound nucleus by including R(I) and R(Z) radii in addition to the R(A) term. The effect of replacement of R(A) with R(I) and R(Z) is analyzed via fragmentation structure, tunneling probabilities (P) and other barrier characteristics like barrier height (VB), barrier position (RB), barrier turning point Ra etc. The role of temperature, deformations and angular momentum is duly incorporated in the present calculations.

Infrared emission spectra from operating elastohydrodynamic sliding contacts

NASA Technical Reports Server (NTRS)

Lauer, J. L.

1976-01-01

Infrared emission spectra from an operating EHD sliding contact were obtained through a diamond window for an aromatic polymer solute present in equal concentration in four different fluids. Three different temperature ranges, three different loads, and three different speeds for every load were examined. Very sensitive Fourier spectrophotometric (Interferometric) techniques were employed. Band Intensities and band intensity ratios found to depend both on the operating parameters and on the fluid. Fluid film and metal surface temperatures were calculated from the spectra and their dependence on the mechanical parameters plotted. The difference between these temperatures could be plotted against shear rate on one curve for all fluids. However, at the same shear rate the difference between bulk fluid temperature and diamond window temperature was much higher for one of the fluids, a traction fluid, than for the others.

Magnetization and transport properties of single RPd2P2 (R=Y, La-Nd, Sm-Ho, Yb)

NASA Astrophysics Data System (ADS)

Drachuck, Gil; Boehmer, Anna; Bud'Ko, Sergey L.; Canfield, Paul

Single crystals of RPd2P2 (R=Y, La-Nd, Sm-Ho, Yb) were grown using a self-flux method and were characterized by room-temperature powder X-ray diffraction, anisotropic temperature and field dependent magnetization and temperature dependent in-plane resistivity. Anisotropic magnetic properties, arising mostly from crystal electric field (CEF) effects, were observed for most magnetic rare earths. The experimentally estimated CEF parameters B02 were calculated from the anisotropic paramagnetic θab and θcvalues. Ordering temperatures, as well as the polycrystalline averaged paramagnetic Curie-Weiss temperature, θave, were extracted from magnetization and resistivity measurements. Work done at Ames Laboratory was supported by US Department of Energy, Basic Energy Sciences, Division of Materials Sciences and Engineering under Contract No. DE-AC02-07CH111358.

Temperature dependent empirical pseudopotential theory for self-assembled quantum dots.

PubMed

Wang, Jianping; Gong, Ming; Guo, Guang-Can; He, Lixin

2012-11-28

We develop a temperature dependent empirical pseudopotential theory to study the electronic and optical properties of self-assembled quantum dots (QDs) at finite temperature. The theory takes the effects of both lattice expansion and lattice vibration into account. We apply the theory to InAs/GaAs QDs. For the unstrained InAs/GaAs heterostructure, the conduction band offset increases whereas the valence band offset decreases with increasing temperature, and there is a type-I to type-II transition at approximately 135 K. Yet, for InAs/GaAs QDs, the holes are still localized in the QDs even at room temperature, because the large lattice mismatch between InAs and GaAs greatly enhances the valence band offset. The single-particle energy levels in the QDs show a strong temperature dependence due to the change of confinement potentials. Because of the changes of the band offsets, the electron wavefunctions confined in QDs increase by about 1-5%, whereas the hole wavefunctions decrease by about 30-40% when the temperature increases from 0 to 300 K. The calculated recombination energies of excitons, biexcitons and charged excitons show red shifts with increasing temperature which are in excellent agreement with available experimental data.

Brillouin-scattering measurements of surface-acoustic-wave velocities in silicon at high temperatures

NASA Astrophysics Data System (ADS)

Stoddart, P. R.; Comins, J. D.; Every, A. G.

1995-06-01

Brillouin-scattering measurements of the angular dependence of surface-acoustic-wave velociites at high temperatures are reported. The measurements have been performed on the (001) surface of a silicon single crystal at temperatures up to 800 °C, allowing comparison of the results with calculated velocities based on existing data for the elastic constants and thermal expansion of silicon in this temperature range. The change in surface-acoustic-wave velocity with temperature is reproduced well, demonstrating the value of this technique for the characterization of the high-temperature elastic properties of opaque materials.

Experimental study of thermal conductivity of pyrolysised materials by means of a flat layer

NASA Astrophysics Data System (ADS)

Vaniushkin, V. D.; Popov, S. K.; Sidenkov, D. V.

2017-11-01

Recycling of tires is currently a very important task. One of the areas of recycling tires is their low-temperature pyrolysis to produce marketable products - liquid fraction and a solid coke residue. For the development of the pyrolysis installation it is important to know the thermal conductivity of the coke residue at different temperatures of pyrolysis of initial material. As a property of matter, thermal conductivity depends in general on temperature and pressure. For materials with some structure, such as porous materials, the thermal conductivity depends on the characteristics of the structure. The thermal conductivity of the porous coke residue at pyrolysis temperatures of 300 0C, 400 0C, 500 0C and atmospheric pressure was studied experimentally at the laboratory unit of the department of “Theoretical basis of heat engineering” using the method of the flat layer in the temperature range 5…100 0C. Experimentally proved temperature dependencies of the coefficient of thermal conductivity of the coke residue are built to improve the accuracy of calculations of constructive and regime parameters of the pyrolysis installation.

Temperature Dependence Of Current-Voltage Characteristics Of Au/p-GaAsN Schottky Barrier Diodes, With Small N Content

NASA Astrophysics Data System (ADS)

Rangel-Kuoppa, Victor-Tapio; Reentilä, Outi; Sopanen, Markku; Lipsanen, Harri

2011-12-01

The temperature dependent current-voltage (IVT) measurements on Au Schottky barrier diodes made on intrinsically p-type GaAs1-xNx were carried out. Three samples with small N content (x = 0.5%, 0.7% and 1%) were studied. The temperature range was 10-320 K. All contacts were found to be of Schottky type. The ideality factor and the apparent barrier height calculated by using thermionic emission (TE) theory show a strong temperature dependence. The current voltage (IV) curves are fitted based on the TE theory, yielding a zero-bias carrier height (ΦB0) and a ideality factor (n) that decrease and increase with decreasing temperature, respectively. The linear fitting of ΦB0 vs n and its subsequent evaluation for n = 1 give a zero-bias ΦB0 in the order of 0.35-0.4 eV. From the reverse-bias IV study, it is found that the experimental carrier density (NA) values increase with increasing temperature and are in agreement with the intrinsic carrier concentration for GaAs.

A scaling law for the critical current of Nb3Sn stands based on strong-coupling theory of superconductivity

NASA Astrophysics Data System (ADS)

Oh, Sangjun; Kim, Keeman

2006-02-01

We study the transition temperature Tc, the thermodynamic critical field Bc, and the upper critical field Bc2 of Nb3Sn with Eliashberg theory of strongly coupled superconductors using the Einstein spectrum α2(ω)F(ω)=λ<ω2>1/2δ(ω-<ω2>1/2). The strain dependences of λ(ɛ) and <ω2>1/2(V) are introduced from the empirical strain dependence of Tc(V) for three model cases. It is found that the empirical relation Tc(V)/Tc(0)=[Bc2(4.2 K,V)/Bc2(4.2 K,0)]1/w (w~3) is mainly due to the low-energy-phonon mode softening. We derive analytic expressions for the strain and temperature dependences of Bc(T,V) and Bc2(T,V) and the Ginzburg-Landau parameter κ(T,V) from the numerical calculation results. The Summers refinement on the temperature dependence of κ(T) shows deviation from our calculation results. We propose a unified scaling law of flux pinning in Nb3Sn strands in the form of the Kramer model with the analytic expressions of Bc2(T,V) and κ(T,V) derived in this work. It is shown that the proposed scaling law gives a reasonable fit to the reported data with only eight fitting parameters.

Stark sublevels investigation in Y2WO6:Tm3+-Yb3+ phosphor for thermometry and internal temperature measurement

NASA Astrophysics Data System (ADS)

Soni, Abhishek Kumar

2018-05-01

Intensity ratio investigation in the Y2WO6:Tm3+-Yb3+ phosphors synthesized by solid state reaction method has been discussed first time under 980 nm laser diode excitation with the help of multiple peak fitting. The temperature dependent upconversion emission study has been performed for optical temperature sensing by using stark sublevels of 1G4 level of Tm3+ ion. The intensity of the two stark sublevels is varied due to the thermalization under the application of external temperature. The energy gap has been calculated about ∼427 cm‑1 of the two stark sublevels via Boltzmann’s population distribution law. The calculated sensitivity (maximum about ∼34 × 10‑4 K‑1 at 303 K) and optical heating properties prove the utility of the prepared phosphor in making optical temperature sensing probe and optical heater.

Specific heat in the pure gauge SU(2) theory

NASA Astrophysics Data System (ADS)

Mitrjushkin, V. K.; Zadorozhny, A. M.

1989-12-01

We calculated the specific heat Cv in pure gauge SU(2) theory. Calculations were done on the 3·8 3 lattice in the vicinity of the phase transition temperature. It is shown that the dependence of its electric ( CEv) and magnetic ( CMV) compone nts differ drastically near the phase transition point. Their behaviour is in full agreement with our previous calculations of the electric and magnetic components of the internal energy density and pressure.

Temperature dependent electrical properties of polyaniline film grown on paper through aniline vapor polymerization

NASA Astrophysics Data System (ADS)

Deb, K.; Bhowmik, K. L.; Bera, A.; Chattopadhyay, K. K.; Saha, B.

2016-05-01

Polyaniline thin film has been prepared on paper by aniline vapor deposition technique. Ferric chloride has been used as polymerizing agent in this approach. The prepared films were studied through electrical resistivity and optical properties measurements. The electrical resistivity of the polyaniline film shows significant temperature dependence. The resistance sharply falls with the increase in temperature. The optical absorbance measurements shows characteristics absorbance peak indicating the formation of conducting emeraldine salt form of polyaniline. The optical energy band gap of the film was calculated from the transmittance spectra. The optical energy band gap and electrical conductivity of the polyaniline film is well suited for their applications in electronic devices.

CN radical reactions with hydrogen cyanide and cyanogen - Comparison of theory and experiment

NASA Technical Reports Server (NTRS)

Yang, D. L.; Yu, T.; Lin, M. C.; Melius, C. F.

1992-01-01

The method of laser photolysis/laser-induced fluorescence is used to obtain absolute rate constants for CN radical reactions with HCN and C2N2. The rate constants were found to be temperature-dependent in the range 300-740 K and pressure independent in the range 100-600 Torr. Rice-Remsperger-Kassel-Marcus theory for both reactions employing the transition state parameters obtained by the BAC-MP4 method are made. These calculations yielded reasonable results for the CN + HCN reaction, predicting both the temperature dependence and pressure independence. No pressure effect was observed in the pressure range 100-1000 Torr at temperatures below 900 K, confirming the experimental results.

Temperature dependence of the Henry's law constant for hydrogen storage in NaA zeolites: a Monte Carlo simulation study.

PubMed

Sousa, João Miguel; Ferreira, António Luís; Fagg, Duncan Paul; Titus, Elby; Krishna, Rahul; Gracio, José

2012-08-01

Grand canonical Monte Carlo simulations of hydrogen adsorption in zeolites NaA were carried out for a wide range of temperatures between 77 and 300 K and pressures up to 180 MPa. A potential model was used that comprised of three main interactions: van der Waals, coulombic and induced polarization by the electric field in the system. The computed average number of adsorbed molecules per unit cell was compared with available results and found to be in agreement in the regime of moderate to high pressures. The particle insertion method was used to calculate the Henry coefficient for this model and its dependence on temperature.

Assessing the Temperature Dependence of Narrow-Band Raman Water Vapor Lidar Measurements: A Practical Approach

NASA Technical Reports Server (NTRS)

Whiteman, David N.; Venable, Demetrius D.; Walker, Monique; Cardirola, Martin; Sakai, Tetsu; Veselovskii, Igor

2013-01-01

Narrow-band detection of the Raman water vapor spectrum using the lidar technique introduces a concern over the temperature dependence of the Raman spectrum. Various groups have addressed this issue either by trying to minimize the temperature dependence to the point where it can be ignored or by correcting for whatever degree of temperature dependence exists. The traditional technique for performing either of these entails accurately measuring both the laser output wavelength and the water vapor spectral passband with combined uncertainty of approximately 0.01 nm. However, uncertainty in interference filter center wavelengths and laser output wavelengths can be this large or larger. These combined uncertainties translate into uncertainties in the magnitude of the temperature dependence of the Raman lidar water vapor measurement of 3% or more. We present here an alternate approach for accurately determining the temperature dependence of the Raman lidar water vapor measurement. This alternate approach entails acquiring sequential atmospheric profiles using the lidar while scanning the channel passband across portions of the Raman water vapor Q-branch. This scanning is accomplished either by tilt-tuning an interference filter or by scanning the output of a spectrometer. Through this process a peak in the transmitted intensity can be discerned in a manner that defines the spectral location of the channel passband with respect to the laser output wavelength to much higher accuracy than that achieved with standard laboratory techniques. Given the peak of the water vapor signal intensity curve, determined using the techniques described here, and an approximate knowledge of atmospheric temperature, the temperature dependence of a given Raman lidar profile can be determined with accuracy of 0.5% or better. A Mathematica notebook that demonstrates the calculations used here is available from the lead author.

Thermodynamics of concentrated electrolyte mixtures and the prediction of mineral solubilities to high temperatures for mixtures in the system Na-K-Mg-Cl-SO 4-OH-H 2O

NASA Astrophysics Data System (ADS)

Pabalan, Roberto T.; Pitzer, Kenneth S.

1987-09-01

Mineral solubilities in binary and ternary electrolyte mixtures in the system Na-K-Mg-Cl-SO 4-OH-H 2O are calculated to high temperatures using available thermodynamic data for solids and for aqueous electrolyte solutions. Activity and osmotic coefficients are derived from the ion-interaction model of Pitzer (1973, 1979) and co-workers, the parameters of which are evaluated from experimentally determined solution properties or from solubility data in binary and ternary mixtures. Excellent to good agreement with experimental solubilities for binary and ternary mixtures indicate that the model can be successfully used to predict mineral-solution equilibria to high temperatures. Although there are currently no theoretical forms for the temperature dependencies of the various model parameters, the solubility data in ternary mixtures can be adequately represented by constant values of the mixing term θ ij and values of ψ ijk which are either constant or have a simple temperature dependence. Since no additional parameters are needed to describe the thermodynamic properties of more complex electrolyte mixtures, the calculations can be extended to equilibrium studies relevant to natural systems. Examples of predicted solubilities are given for the quaternary system NaCl-KCl-MgCl 2-H 2O.

Dynamics of crystalline acetanilide: Analysis using neutron scattering and computer simulation

NASA Astrophysics Data System (ADS)

Hayward, R. L.; Middendorf, H. D.; Wanderlingh, U.; Smith, J. C.

1995-04-01

The unusual temperature dependence of several optical spectroscopic vibrational bands in crystalline acetanilide has been interpreted as providing evidence for dynamic localization. Here we examine the vibrational dynamics of crystalline acetanilide over a spectral range of ˜20-4000 cm-1 using incoherent neutron scattering experiments, phonon normal mode calculations and molecular dynamics simulations. A molecular mechanics energy function is parametrized and used to perform the normal mode analyses in the full configurational space of the crystal i.e., including the intramolecular and intermolecular degrees of freedom. One- and multiphonon incoherent inelastic neutron scattering intensities are calculated from harmonic analyses in the first Brillouin zone and compared with the experimental data presented here. Phonon dispersion relations and mean-square atomic displacements are derived from the harmonic model and compared with data derived from coherent inelastic neutron scattering and neutron and x-ray diffraction. To examine the temperature effects on the vibrations the full, anharmonic potential function is used in molecular dynamics simulations of the crystal at 80, 140, and 300 K. Several, but not all, of the spectral features calculated from the molecular dynamics simulations exhibit temperature-dependent behavior in agreement with experiment. The significance of the results for the interpretation of the optical spectroscopic results and possible improvements to the model are discussed.

Pressure dependence of thermal physical properties of A-type R2O3 (R=Y, La): A first-principles study

NASA Astrophysics Data System (ADS)

Li, Y. F.; Xiao, B.; Sun, L.; Gao, Y. M.; Ma, S. Q.; Yi, D. W.

2017-04-01

The mechanical, electronic and thermal physical properties of A-type R2O3 (R=Y, La) under hydrostatic pressure are studied by first-principles calculations. The calculated band gap is 6.3 eV (5.9 eV) for Y2O3 (La2O3). Under hydrostatic pressure, both phases show anisotropic elasticity in different crystallographic directions. The isothermal bulk modulus of R2O3 decreases monotonically with the increasing of temperature from 300 K to 1500 K. The intrinsic ductile nature of both phases is confirmed by the obtained B/G ratio. The temperature dependence of linear TECs of La2O3 is stronger than that of Y2O3, and the linear TECs in [001] direction show larger values in both phases than those in [010] direction. At room temperature, the average linear TECs for Y2O3 and La2O3 are 8.40×10-6 K-1 and 8.42×10-6 K-1, respectively. Other thermal physical properties such as specific heats (CV, and CP), entropy (S), sound velocity and Debye temperature are also obtained.

Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis.

PubMed

Bhogra, Meha; Ramamurty, U; Waghmare, Umesh V

2014-09-24

We present comparative analysis of microscopic mechanisms relevant to plastic deformation of the face-centered cubic (FCC) metals Al, Cu, and Ni, through determination of the temperature-dependent free energies of intrinsic and unstable stacking faults along [1 1̄ 0] and [1 2̄ 1] on the (1 1 1) plane using first-principles density-functional-theory-based calculations. We show that vibrational contribution results in significant decrease in the free energy of barriers and intrinsic stacking faults (ISFs) of Al, Cu, and Ni with temperature, confirming an important role of thermal fluctuations in the stability of stacking faults (SFs) and deformation at elevated temperatures. In contrast to Al and Ni, the vibrational spectrum of the unstable stacking fault (USF[1 2̄ 1]) in Cu reveals structural instabilities, indicating that the energy barrier (γusf) along the (1 1 1)[1 2̄ 1] slip system in Cu, determined by typical first-principles calculations, is an overestimate, and its commonly used interpretation as the energy release rate needed for dislocation nucleation, as proposed by Rice (1992 J. Mech. Phys. Solids 40 239), should be taken with caution.

Hot electron inelastic scattering and transmission across graphene surfaces

NASA Astrophysics Data System (ADS)

Kong, Byoung Don; Champlain, James G.; Boos, J. Brad

2017-06-01

Inelastic scattering and transmission of externally injected hot carriers across graphene layers are considered as a function of graphene carrier density, temperature, and surrounding dielectric media. A finite temperature dynamic dielectric function for graphene for an arbitrary momentum q and frequency ω is found under the random phase approximation and a generalized scattering lifetime formalism is used to calculate the scattering and transmission rates. Unusual trends in scattering are found, including declining rates as graphene carrier density increases and interband transition excitations, which highlights the difference with out-of-plane as compared to in-plane transport. The results also show strong temperature dependence with a drastic increase in scattering at room temperature. The calculated scattering rate at T = 300 K shows a wide variation from 0.2 to 10 fs-1 depending on graphene carrier density, incident carrier momentum, and surrounding dielectrics. The analysis suggests that a transmission rate greater than 0.9 for a carrier with kinetic energy over 1 eV is achievable by carefully controlling the graphene carrier density in conjunction with the use of high-κ dielectric materials. Potential applications to electronic and electro-optical devices are also discussed.

Sensing the temperature influence on plasmonic field of metal nanoparticles by photoluminescence of fullerene C{sub 60} in layered C{sub 60}/Au system

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

Yeshchenko, Oleg A., E-mail: yes@univ.kiev.ua; Bondarchuk, Illya S.; Kozachenko, Viktor V.

2015-04-21

Influence of temperature on the plasmonic field in the temperature range of 78–278 K was studied employing surface plasmon enhanced photoluminescence from the fullerene C{sub 60} thin film deposited on 2D array of Au nanoparticles. It was experimentally found that temperature dependence of plasmonic enhancement factor of C{sub 60} luminescence decreases monotonically with the temperature increase. Influence of temperature on plasmonic enhancement factor was found to be considerably stronger when the frequency of surface plasmon absorption band of Au nanoparticles and the frequency of fullerene luminescence band are in resonance. Electron-phonon scattering and thermal expansion of Au nanoparticles were considered asmore » two competing physical mechanisms of the temperature dependence of plasmonic field magnitude. The calculations revealed significant prevalence of the electron-phonon scattering. The temperature induced increase in the scattering rate leads to higher plasmon damping that causes the decrease in the magnitude of plasmonic field.« less

Conformational analysis and global warming potentials of 1,1,1,3,3,3-hexafluoro-2-propanol from absorption spectroscopy

NASA Astrophysics Data System (ADS)

Godin, Paul J.; Le Bris, Karine; Strong, Kimberly

2017-12-01

Absorption cross-sections of 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) were derived from Fourier transform infrared spectra recorded from 530 to 3400 cm-1 with a resolution of 0.1 cm-1 over a temperature range of 300-362 K. These results were compared to previously published experimental measurements made at room temperature and to a theoretical spectrum from density functional theory (DFT) calculations. Good agreement is found between the experimentally derived results, DFT calculations, and previously published data. The only temperature dependence observed was in the amplitude of some of the absorption peaks due to the changing ratio of the stable conformations of HFIP. This temperature dependence does not result in a significant trend in integrated band strength as a function of temperature. The average value for integrated band strength is found to be (2.649 ± 0.065)x10-16 cm molecule-1 for HFIP over the spectral range of 595 to 3010 cm-1. Radiative efficiency (RE) and the global warming potential (GWP) for HFIP were also derived. A RE of 0.293 ± 0.059 Wm-2ppbv-1 is derived, which leads to a GWP100 of 188 in the range of 530 to 3000 cm-1. The DFT calculation is linearly adjusted to match the experimental spectrum. Using this adjusted DFT spectrum to expand the range below 530 to 0 cm-1 , increases the RE to 0.317 ± 0.063 Wm-2ppbv-1 and the GWP100 to 203.

Kinetics and Mechanism of the Oxidation of Cyclic Methylsiloxanes by Hydroxyl Radical in the Gas Phase: An Experimental and Theoretical Study.

PubMed

Xiao, Ruiyang; Zammit, Ian; Wei, Zongsu; Hu, Wei-Ping; MacLeod, Matthew; Spinney, Richard

2015-11-17

The ubiquitous presence of cyclic volatile methylsiloxanes (cVMS) in the global atmosphere has recently raised environmental concern. In order to assess the persistence and long-range transport potential of cVMS, their second-order rate constants (k) for reactions with hydroxyl radical ((•)OH) in the gas phase are needed. We experimentally and theoretically investigated the kinetics and mechanism of (•)OH oxidation of a series of cVMS, hexamethylcyclotrisiloxane (D3), octamethycyclotetrasiloxane (D4), and decamethycyclopentasiloxane (D5). Experimentally, we measured k values for D3, D4, and D5 with (•)OH in a gas-phase reaction chamber. The Arrhenius activation energies for these reactions in the temperature range from 313 to 353 K were small (-2.92 to 0.79 kcal·mol(-1)), indicating a weak temperature dependence. We also calculated the thermodynamic and kinetic behaviors for reactions at the M06-2X/6-311++G**//M06-2X/6-31+G** level of theory over a wider temperature range of 238-358 K that encompasses temperatures in the troposphere. The calculated Arrhenius activation energies range from -2.71 to -1.64 kcal·mol(-1), also exhibiting weak temperature dependence. The measured k values were approximately an order of magnitude higher than the theoretical values but have the same trend with increasing size of the siloxane ring. The calculated energy barriers for H-atom abstraction at different positions were similar, which provides theoretical support for extrapolating k for other cyclic siloxanes from the number of abstractable hydrogens.

Diffusion in higher dimensional SYK model with complex fermions

NASA Astrophysics Data System (ADS)

Cai, Wenhe; Ge, Xian-Hui; Yang, Guo-Hong

2018-01-01

We construct a new higher dimensional SYK model with complex fermions on bipartite lattices. As an extension of the original zero-dimensional SYK model, we focus on the one-dimension case, and similar Hamiltonian can be obtained in higher dimensions. This model has a conserved U(1) fermion number Q and a conjugate chemical potential μ. We evaluate the thermal and charge diffusion constants via large q expansion at low temperature limit. The results show that the diffusivity depends on the ratio of free Majorana fermions to Majorana fermions with SYK interactions. The transport properties and the butterfly velocity are accordingly calculated at low temperature. The specific heat and the thermal conductivity are proportional to the temperature. The electrical resistivity also has a linear temperature dependence term.

Calculation of Optical Parameters of Liquid Crystals

NASA Astrophysics Data System (ADS)

Kumar, A.

2007-12-01

Validation of a modified four-parameter model describing temperature effect on liquid crystal refractive indices is being reported in the present article. This model is based upon the Vuks equation. Experimental data of ordinary and extraordinary refractive indices for two liquid crystal samples MLC-9200-000 and MLC-6608 are used to validate the above-mentioned theoretical model. Using these experimental data, birefringence, order parameter, normalized polarizabilities, and the temperature gradient of refractive indices are determined. Two methods: directly using birefringence measurements and using Haller's extrapolation procedure are adopted for the determination of order parameter. Both approches of order parameter calculation are compared. The temperature dependences of all these parameters are discussed. A close agreement between theory and experiment is obtained.

Effects of atmospheric composition on apparent activation energy of silicate weathering: I. Model formulation

NASA Astrophysics Data System (ADS)

Kanzaki, Yoshiki; Murakami, Takashi

2018-07-01

We have developed a weathering model to comprehensively understand the determining factors of the apparent activation energy of silicate weathering in order to better estimate the silicate-weathering flux in the Precambrian. The model formulates the reaction rate of a mineral as a basis, then the elemental loss by summing the reaction rates of whole minerals, and finally the weathering flux from a given weathering profile by integrating the elemental losses along the depth of the profile. The rate expressions are formulated with physicochemical parameters relevant to weathering, including solution and atmospheric compositions. The apparent activation energies of silicate weathering are then represented by the temperature dependences of the physicochemical parameters based on the rate expressions. It was found that the interactions between individual mineral-reactions and the compositions of solution and atmosphere are necessarily accompanied by those of temperature-dependence counterparts. Indeed, the model calculates the apparent activation energy of silicate weathering as a function of the temperature dependence of atmospheric CO2 (Δ HCO2‧) . The dependence of the apparent activation energy of silicate weathering on Δ HCO2‧ may explain the empirical dependence of silicate weathering on the atmospheric composition. We further introduce a compensation law between the apparent activation energy and the pre-exponential factor to obtain the relationship between the silicate-weathering flux (FCO2), temperature and the apparent activation energy. The model calculation and the compensation law enable us to predict FCO2 as a function of temperature, once Δ HCO2‧ is given. The validity of the model is supported by agreements between the model prediction and observations of the apparent activation energy and FCO2 in the modern weathering systems. The present weathering model will be useful for the estimation of FCO2 in the Precambrian, for which Δ HCO2‧ can be deduced from the greenhouse effect of atmospheric CO2.

Determination of heat losses and their influence on the performance characteristics of high-enthalpy hot-shot tubes

NASA Astrophysics Data System (ADS)

Ganimedov, V. L.; Shumsky, V. V.; Yaroslavtsev, M. I.

2009-06-01

An analysis of the losses of heat into the walls of settling chamber in a hypersonic hot-shot tube has been performed. Tests without diaphragm rupture showed that the fall of settling-chamber pressure during the operating flow regime in the tube was the consequence of the transfer of heat from working body to wall; this has allowed us to evaluate the heat-transfer coefficient α and the inner-surface temperature of the wall T w. An empirical formula relating the coefficient α with the pressure and working-body temperature in the settling chamber in the range of pressures and temperatures 160 to 540 bar and 700 to 3400 K was obtained. Using the gained dependences of α and T w on pressure and temperature, we have developed a physical model for calculating the working-body characteristics in the tube with allowance for enthalpy losses. We found that by the hundredth millisecond of the operating regime the disregard, in such calculations, of the wall heat flux in the first settling chamber resulted in overestimation of the stagnation temperature in the test section in comparison with similar calculations made without allowance for the heat losses by 6-18 % in terms of the full-scale temperature for aircraft flight in Mach number range 5 to 8. The developed calculation procedure has been tested in experiments without diaphragm rupture.

A new temperature- and humidity-dependent surface site density approach for deposition ice nucleation

NASA Astrophysics Data System (ADS)

Steinke, I.; Hoose, C.; Möhler, O.; Connolly, P.; Leisner, T.

2015-04-01

Deposition nucleation experiments with Arizona Test Dust (ATD) as a surrogate for mineral dusts were conducted at the AIDA cloud chamber at temperatures between 220 and 250 K. The influence of the aerosol size distribution and the cooling rate on the ice nucleation efficiencies was investigated. Ice nucleation active surface site (INAS) densities were calculated to quantify the ice nucleation efficiency as a function of temperature, humidity and the aerosol surface area concentration. Additionally, a contact angle parameterization according to classical nucleation theory was fitted to the experimental data in order to relate the ice nucleation efficiencies to contact angle distributions. From this study it can be concluded that the INAS density formulation is a very useful tool to describe the temperature- and humidity-dependent ice nucleation efficiency of ATD particles. Deposition nucleation on ATD particles can be described by a temperature- and relative-humidity-dependent INAS density function ns(T, Sice) with ns(xtherm) = 1.88 ×105 · exp(0.2659 · xtherm) [m-2] , (1) where the temperature- and saturation-dependent function xtherm is defined as xtherm = -(T-273.2)+(Sice-1) ×100, (2) with the saturation ratio with respect to ice Sice >1 and within a temperature range between 226 and 250 K. For lower temperatures, xtherm deviates from a linear behavior with temperature and relative humidity over ice. Also, two different approaches for describing the time dependence of deposition nucleation initiated by ATD particles are proposed. Box model estimates suggest that the time-dependent contribution is only relevant for small cooling rates and low number fractions of ice-active particles.

Angular radiation temperature simulation for time-dependent capsule drive prediction in inertial confinement fusion

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

Jing, Longfei; Yang, Dong; Li, Hang

2015-02-15

The x-ray drive on a capsule in an inertial confinement fusion setup is crucial for ignition. Unfortunately, a direct measurement has not been possible so far. We propose an angular radiation temperature simulation to predict the time-dependent drive on the capsule. A simple model, based on the view-factor method for the simulation of the radiation temperature, is presented and compared with the experimental data obtained using the OMEGA laser facility and the simulation results acquired with VISRAD code. We found a good agreement between the time-dependent measurements and the simulation results obtained using this model. The validated model was thenmore » used to analyze the experimental results from the Shenguang-III prototype laser facility. More specifically, the variations of the peak radiation temperatures at different view angles with the albedo of the hohlraum, the motion of the laser spots, the closure of the laser entrance holes, and the deviation of the laser power were investigated. Furthermore, the time-dependent radiation temperature at different orientations and the drive history on the capsule were calculated. The results indicate that the radiation temperature from “U20W112” (named according to the diagnostic hole ID on the target chamber) can be used to approximately predict the drive temperature on the capsule. In addition, the influence of the capsule on the peak radiation temperature is also presented.« less

Temperature- and Length-Dependent Energetics of Formation for Polyalanine Helices in Water: Assignment of wAla(n,T) and Temperature-Dependent CD Ellipticity Standards

PubMed Central

Job, Gabriel E.; Kennedy, Robert J.; Heitmann, Björn; Miller, Justin S.; Walker, Sharon M.; Kemp*, Daniel S.

2006-01-01

Length-dependent helical propensities wAla(n,T) at T = 10, 25, and 60 °C are assigned from t/c values and NMR 13C chemical shifts for series 1 peptides TrpLysmInp2tLeu–AlantLeuInp2LysmNH2, n = 15, 19, and 25, m = 5, in water. Van’t Hoff analysis of wAla(n,T) show that α-helix formation is primarily enthalpy-driven. For series 2 peptides Ac–Trp Lys5Inp2tLeu–βAspHel–Alan–beta–tLeuInp2Lys5NH2, n = 12 and 22, which contain exceptionally helical Alan cores, protection factor-derived fractional helicities FH are assigned in the range 10–30 °C in water and used to calibrate temperature-dependent CD ellipticities [θ]λ,H,n,T. These are applied to CD data for series 1 peptides, 12 ≤ n ≤ 45, to confirm the wAla(n,T) assignments at T = 25 and 60 °C. The [θ]λ,H,n,T are temperature dependent within the wavelength region, 222 ± 12 nm, and yield a temperature correction for calculation of FH from experimental values of [θ]222,n,T,Exp. PMID:16787087

Temperature dependence of current-and capacitance-voltage characteristics of an Au/4H-SiC Schottky diode

NASA Astrophysics Data System (ADS)

Gülnahar, Murat

2014-12-01

In this study, the current-voltage (I-V) and capacitance-voltage (C-V) measurements of an Au/4H-SiC Schottky diode are characterized as a function of the temperature in 50-300 K temperature range. The experimental parameters such as ideality factor and apparent barrier height presents to be strongly temperature dependent, that is, the ideality factor increases and the apparent barrier height decreases with decreasing temperature, whereas the barrier height values increase with the temperature for C-V data. Likewise, the Richardson plot deviates at low temperatures. These anomaly behaviors observed for Au/4H-SiC are attributed to Schottky barrier inhomogeneities. The barrier anomaly which relates to interface of Au/4H-SiC is also confirmed by the C-V measurements versus the frequency measured in 300 K and it is interpreted by both Tung's lateral inhomogeneity model and multi-Gaussian distribution approach. The values of the weighting coefficients, standard deviations and mean barrier height are calculated for each distribution region of Au/4H-SiC using the multi-Gaussian distribution approach. In addition, the total effective area of the patches NAe is obtained at separate temperatures and as a result, it is expressed that the low barrier regions influence meaningfully to the current transport at the junction. The homogeneous barrier height value is calculated from the correlation between the ideality factor and barrier height and it is noted that the values of standard deviation from ideality factor versus q/3kT curve are in close agreement with the values obtained from the barrier height versus q/2kT variation. As a result, it can be concluded that the temperature dependent electrical characteristics of Au/4H-SiC can be successfully commented on the basis of the thermionic emission theory with both models.

Diffusion-weighted magnetic resonance imaging reveals the effects of different cooling temperatures on the diffusion of water molecules and perfusion within human skeletal muscle.

PubMed

Yanagisawa, O; Fukubayashi, T

2010-11-01

To evaluate the effect of local cooling on the diffusion of water molecules and perfusion within muscle at different cooling temperatures. Magnetic resonance diffusion-weighted (DW) images of the leg (seven males) were obtained before and after 30 min cooling (0, 10, and 20°C), and after a 30 min recovery period. Two types of apparent diffusion coefficient (ADC; ADC1, reflecting both water diffusion and perfusion within muscle, and ADC2, approximating the true water diffusion coefficient) of the ankle dorsiflexors were calculated from DW images. T2-weighted images were also obtained to calculate T2 values of the ankle dorsiflexors. The skin temperature was measured before, during, and after cooling. Both ADC values significantly decreased after cooling under all cooling conditions; the rate of decrease depended on the cooling temperature used (ADC1: -36% at 0°C, -27.8% at 10°C, and -22.6% at 20°C; ADC2: -26% at 0°C, -21.1% at 10°C, and -14.6% at 20°C). These significant decreases were maintained during the recovery period. Conversely, the T2 value showed no significant changes. Under all cooling conditions, skin temperature significantly decreased during cooling; the rate of decrease depended on the cooling temperature used (-74.8% at 0°C, -51.1% at 10°C, and -26.8% at 20°C). Decreased skin temperatures were not restored to pre-cooling values during the recovery period under any cooling conditions. Local cooling decreased the water diffusion and perfusion within muscle with decreased skin temperature; the rates of decrease depended on the cooling temperature used. These decreases were maintained for 30 min after cooling. Copyright © 2010 The Royal College of Radiologists. Published by Elsevier Ltd. All rights reserved.

Consideration of the effects of intense tissue heating on the RF electromagnetic fields during MRI: simulations for MRgFUS in the hip

NASA Astrophysics Data System (ADS)

Xuegang Xin, Sherman; Gu, Shiyong; Carluccio, Giuseppe; Collins, Christopher M.

2015-01-01

Due to the strong dependence of tissue electrical properties on temperature, it is important to consider the potential effects of intense tissue heating on the RF electromagnetic fields during MRI, as can occur in MR-guided focused ultrasound surgery. In principle, changes of the RF electromagnetic fields could affect both efficacy of RF pulses, and the MRI-induced RF heating (SAR) pattern. In this study, the equilibrium temperature distribution in a whole-body model with 2 mm resolution before and during intense tissue heating up to 60 °C at the target region was calculated. Temperature-dependent electric properties of tissues were assigned to the model to establish a temperature-dependent electromagnetic whole-body model in a 3T MRI system. The results showed maximum changes in conductivity, permittivity, ≤ft|\\mathbf{B}1+\\right|, and SAR of about 25%, 6%, 2%, and 20%, respectively. Though the B1 field and SAR distributions are both temperature-dependent, the potential harm to patients due to higher SARs is expected to be minimal and the effects on the B1 field distribution should have minimal effect on images from basic MRI sequences.

One-dimensional time-dependent fluid model of a very high density low-pressure inductively coupled plasma

DOE PAGES

Chaplin, Vernon H.; Bellan, Paul M.

2015-12-28

A time-dependent two-fluid model has been developed to understand axial variations in the plasma parameters in a very high density (peak n e~ > 5x10 19 m –3) argon inductively coupled discharge in a long 1.1 cm radius tube. The model equations are written in 1D, with radial losses to the tube walls accounted for by the inclusion of effective particle and energy sink terms. The ambipolar diffusion equation and electron energy equation are solved to find the electron density n e(z,t) and temperature T e(z,t), and the populations of the neutral argon 4s metastable, 4s resonant, and 4p excitedmore » state manifolds are calculated in order to determine the stepwise ionization rate and calculate radiative energy losses. The model has been validated through comparisons with Langmuir probe ion saturation current measurements; close agreement between the simulated and measured axial plasma density profiles and the initial density rise rate at each location was obtained at p Ar = 30-60 mTorr. Lastly, we present detailed results from calculations at 60 mTorr, including the time-dependent electron temperature, excited state populations, and energy budget within and downstream of the radiofrequency (RF) antenna.« less

Boundaries of the critical state stability in a hard superconductor Nb3Al in the H-T plane

NASA Astrophysics Data System (ADS)

Chabanenko, V. V.; Vasiliev, S. V.; Nabiałek, A.; Shishmakov, A. S.; Pérez-Rodríguez, F.; Rusakov, V. F.; Szewczyk, A.; Kodess, B. N.; Gutowska, M.; Wieckowski, J.; Szymczak, H.

2013-04-01

The instability of the critical state in a type-II superconductor Nb3Al is studied for the first time for simultaneous consideration of real dependences of thermal and conductive properties of the material on temperature T and magnetic field He. To do this the dependences of specific heat C(T,Hе), magnetization M(T,He) and magnetostriction ΔL(T,He) of the superconductor were investigated experimentally in a strong magnetic field (up to 12 T). The gap width, the coefficient of the linear term, which determines the electronic contribution to the specific heat, the Debye temperature, and other parameters were found using experimental data on the heat capacity in a wide range of temperatures and magnetic fields Hc1 ≤ He ≤ Hc2. From experimental studies of magnetization the dependences of the critical current of the superconductor, Jc(T,He), were reconstructed. The hysteresis loops of magnetization and magnetostriction were calculated using experimental data for temperature and field dependences of the thermal and conductive properties.

Temperature dependence of the dynamics of zone boundary phonons in ZnO:Li

NASA Astrophysics Data System (ADS)

Yadav, Harish Kumar; Sreenivas, K.; Gupta, Vinay; Katiyar, R. S.

2008-12-01

Investigations of zone boundary phonons in ZnO:Li system (Li concentration: 10%) and their dynamics with temperature are reported. Additional modes at 127, 157, and 194 cm-1 are observed and assigned to zone boundary phonons at critical point M in the Brillouin zone [J. M. Calleja and M. Cardona, Phys. Rev. B 16, 3753 (1977)] due to breakdown of crystal translational symmetry with Li incorporation in ZnO. Anharmonicity in peak frequency and linewidth of the zone boundary phonons in a temperature range from 100 to 1000 K is also analyzed taking into account the decay of zone boundary phonons into three- and four-phonon modes (cubic and quadratic anharmonicities). The anharmonic behavior of peak frequency is found to be feebly dependent on three-phonon decay process but thermal expansion of lattice together with four-phonon decay process appropriately defines the temperature dependence. Linewidths, however, follow the simple four-phonon decay mechanism. E2(low) mode, on the other hand, shows a linear temperature dependency and therefore follows a three-phonon decay channel. The calculated values of phonon lifetimes at 100 K for the 127, 157, 194 cm-1, and E2(low) modes are 8.23, 6.54, 5.32, and 11.39 ps. Decay of the zone boundary phonon modes compared to E2(low) mode reveals that dopant induced disorder has a strong temperature dependency.

Compact strange stars with a medium dependence in gluons at finite temperature

NASA Astrophysics Data System (ADS)

Bagchi, M.; Ray, S.; Dey, M.; Dey, J.

2006-05-01

Aims.The possible existence of strange stars in the universe will help in the understanding of various properties of quantum chromodynamics, like asymptotic freedom and chiral symmetry restoration, which is otherwise very difficult to prove in laboratory experiments. Methods: .Strange star properties were calculated using large color approximation with built-in chiral symmetry restoration. A relativistic Hartree Fock calculation was performed using the Richardson potential as an interquark interaction. This potential has the asymptotic freedom and a confinement-deconfinement mechanism built into it and the present calculation employs an application of this potential with modified two scale parameters Λ and Λ', to find a new set of equations of state for strange quark matter. The linear confinement string tension from lattice calculations is 350 MeV and the Coulomb -like part has the parameter 100 MeV from deep inelastic scattering experiments. We also consider the effect of temperature, on gluon mass in a simple way, in addition to the usual density dependence, Results: .We obtained a set of new equation of states for strange quark matter and also found that the transition temperature from hadronic matter to strange matter is at 80 MeV, close to the 100 MeV estimated in literature. Conclusions: .Formation of strange stars may be the only signal for formation of quark-gluon plasma with asymptotic freedom and chiral symmetry restoration and this may be observable through many processes - such as for example through delayed γ ray afterglow.

Equations of state and transport properties of mixtures in the warm dense regime

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

Hou, Yong; Dai, Jiayu; Kang, Dongdong

2015-02-15

We have performed average-atom molecular dynamics to simulate the CH and LiH mixtures in the warm dense regime, and obtained equations of state and the ionic transport properties. The electronic structures are calculated by using the modified average-atom model, which have included the broadening of energy levels, and the ion-ion pair potentials of mixtures are constructed based on the temperature-dependent density functional theory. The ionic transport properties, such as ionic diffusion and shear viscosity, are obtained through the ionic velocity correlation functions. The equations of state and transport properties for carbon, hydrogen and lithium, hydrogen mixtures in a wide regionmore » of density and temperature are calculated. Through our computing the average ionization degree, average ion-sphere diameter and transition properties in the mixture, it is shown that transport properties depend not only on the ionic mass but also on the average ionization degree.« less

Basic electronic properties of iron selenide under variation of structural parameters

NASA Astrophysics Data System (ADS)

Guterding, Daniel; Jeschke, Harald O.; Valentí, Roser

2017-09-01

Since the discovery of high-temperature superconductivity in the thin-film FeSe /SrTiO3 system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the electronic structures that could be realized in iron selenide if the structural parameters could be tuned at liberty. We calculate the momentum dependence of the susceptibility and investigate the symmetry of electron pairing within the random phase approximation. Both the susceptibility and the symmetry of electron pairing depend on the structural parameters in a nontrivial way. These results are consistent with the known experimental behavior of binary iron chalcogenides and, at the same time, reveal two promising ways of tuning superconducting transition temperatures in these materials: on one hand by expanding the iron lattice of FeSe at constant iron-selenium distance and, on the other hand, by increasing the iron-selenium distance with unchanged iron lattice.

Temperature-induced Lifshitz transition in WTe 2

DOE PAGES

Wu, Yun; Jo, Na Hyun; Ochi, Masayuki; ...

2015-10-12

In this study, we use ultrahigh resolution, tunable, vacuum ultraviolet laser-based, angle-resolved photoemission spectroscopy (ARPES), temperature- and field-dependent resistivity, and thermoelectric power (TEP) measurements to study the electronic properties of WTe 2, a compound that manifests exceptionally large, temperature-dependent magnetoresistance. The Fermi surface consists of two pairs of electron and two pairs of hole pockets along the X–Γ–X direction. Using detailed ARPES temperature scans, we find a rare example of a temperature-induced Lifshitz transition at T≃160 K, associated with the complete disappearance of the hole pockets. Our electronic structure calculations show a clear and substantial shift of the chemical potentialmore » μ(T) due to the semimetal nature of this material driven by modest changes in temperature. This change of Fermi surface topology is also corroborated by the temperature dependence of the TEP that shows a change of slope at T≈175 K and a breakdown of Kohler’s rule in the 70–140 K range. Our results and the mechanisms driving the Lifshitz transition and transport anomalies are relevant to other systems, such as pnictides, 3D Dirac semimetals, and Weyl semimetals.« less

Theory of the water vapor continuum and validations

NASA Technical Reports Server (NTRS)

Tipping, Richard H.; Ma, Q.

1995-01-01

A far-wing line shape theory based on the binary collision and quasistatic approximations that is applicable for both the low- and high-frequency wings of the vibration-rotational bands has been developed. This theory has been applied in order to calculate the frequency and temperature dependence of the continuous absorption coefficient for frequencies up to 10,000 cm(exp -1) for pure H2O and for H2O-N2 mixtures. The calculations were made assuming an interaction potential consisting of an isotropic Lennard-Jones part with two parameters that are consistent with values obtained from other data, and the leading long-range anisotropic part, together with the measured line strengths and transition frequencies. The results, obtained without the introduction of adjustable parameters, compare well with the existing laboratory data, both in magnitude and in temperature dependence. This leads us to the conclusion that the water continuum can be explained in terms of far-wing absorption. Current work in progress to extend the theory and to validate the theoretically calculated continuum will be discussed briefly.

WE-E-18A-06: To Remove Or Not to Remove: Comfort Pads From Beneath Neonates for Radiography

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

Jiang, X; Baad, M; Reiser, I

2014-06-15

Purpose: To obtain an analytical empirical formula for the photon dose source term in forward direction from bremsstrahlung generated from laser-plasma accelerated electron beams in aluminum solid targets, with electron-plasma temperatures in the 10–100 keV energy range, and to calculate transmission factors for iron, aluminum, methacrylate, lead and concrete and air, materials most commonly found in vacuum chamber labs. Methods: Bremsstrahlung fluence is calculated from the convolution of thin-target bremsstrahlung spectrum for monoenergetic electrons and the relativistic Maxwell-Juettner energy distribution for the electron-plasma. Unattenuatted dose in tissue is calculated by integrating the photon spectrum with the mass-energy absorption coefficient. Formore » the attenuated dose, energy dependent absorption coefficient, build-up factors and finite shielding correction factors were also taken into account. For the source term we use a modified formula from Hayashi et al., and we fitted the proportionality constant from experiments with the aid of the previously calculated transmission factors. Results: The forward dose has a quadratic dependence on electron-plasma temperature: 1 joule of effective laser energy transferred to the electrons at 1 m in vacuum yields 0,72 Sv per MeV squared of electron-plasma temperature. Air strongly filters the softer part of the photon spectrum and reduce the dose to one tenth in the first centimeter. Exponential higher energy tail of maxwellian spectrum contributes mainly to the transmitted dose. Conclusion: A simple formula for forward photon dose from keV range temperature plasma is obtained, similar to those found in kilovoltage x-rays but with higher dose per dissipated electron energy, due to thin target and absence of filtration.« less

Mechanistic and kinetic study on the reaction of ozone and trans-2-chlorovinyldichloroarsine.

PubMed

Zhang, Wanqiao; Sun, Hao; Chen, Wei; Zhang, Yunju; Wang, Fengdi; Tang, Shuwei; Zhang, Jingping; Wang, Haitao; Wang, Rongshun

2016-05-01

Singlet and triplet potential energy surfaces for the atmospheric ozonation of trans-2-chlorovnyldichloroarsine (lewisite) are investigated theoretically. Optimizations of the reactants, products, intermediates and transition states are carried out at the BHandHLYP/6-311+G(d,p) level. Single point energy calculations are performed at the CCSD(T)/6-311+G(d,p) level based on the optimized structures. The detailed mechanism is presented and discussed. Various possible H (or Cl)-abstraction and C (or As)-addition/elimination pathways are considered. The results show that the As-addition/elimination is more energetically favorable than the other mechanisms. Rice-Ramsperger-Kassel-Marcus (RRKM) theory is used to compute the rate constants over the possible atmospheric temperature range of 200-3000 K and the pressure range of 10(-8)-10(9) Torr. The calculated rate constant is in good agreement with the available experimental data. The total rate coefficient shows positive temperature dependence and pressure independence. The modified three-parameter Arrhenius expressions for the total rate coefficient and individual rate coefficients are represented. Calculation results show that major product is CHClCHAs(OOO)Cl2 (s-IM3) at the temperature below 600 K and O2 + CHClCHAsOCl2 (s-P9) play an important role at the temperature between 600 and 3000 K. Time-dependent DFT (TD-DFT) calculations indicate that CHCl(OOO)CHAsCl2 (s-IM3) and CHOAsCl2 (s-P5) can take photolysis easily in the sunlight. Due to the absence of spectral information for arsenide, computational vibrational spectra of the important intermediates and products are also analyzed to provide valuable evidence for subsequent experimental identification. Copyright © 2016 Elsevier Ltd. All rights reserved.

On the specta of X-ray bursters: Expansion and contraction stages

NASA Technical Reports Server (NTRS)

Titarchuk, Lev

1994-01-01

The theory of spectral formation during the explosion and contraction stages of X-ray bursters, which include the effects of Computonization and free-free absorption and emission, is described. Analytical expressions are provided for color ratios, and the spectral shape is given as a function of input parameters, elemental abundance, neutron star mass and radius, and Eddington ratio. An Eulerian calculation is used to determine the photospheric evolution accurately during the Eddington luminosity phase. The developed analytical theory for hydrodynamics of the expansion takes into account the dependence of Compton scattering opacity on electron temperature. An analytical expression is derived from the sonic point position and the value of the sonic velcoity. Using this value as a boundary condition at the sonic point, the velocity, density, and temperature profile are calculated throughout the whole photosphere. It is shown that the atmopsphere radiates spectra having a low-energy power-law shape and blackbody-like hard tail. In the expansion stage the spectra depend strongly on the temperature of the helium-burning zone at the neutron star surface. The X-ray photosheric radius increases to approximately 100 km or more, depending on the condition of the nuclear burning on the surface of the neutron star in the course of the expansion.

The DUV Stability of Superlattice-Doped CMOS Detector Arrays

NASA Technical Reports Server (NTRS)

Hoenk, M. E.; Carver, A.; Jones, T.; Dickie, M.; Cheng, P.; Greer, H. F.; Nikzad, S.; Sgro, J.

2013-01-01

In this paper, we present experimental results and band structure calculations that illuminate the unique properties of superlattice-doped detectors. Numerical band structure calculations are presented to analyze the dependencies of surface passivation on dopant profiles and interface trap densities (Figure 3). Experiments and calculations show that quantum-engineered surfaces, grown at JPL by low temperature molecular beam epitaxy, achieve a qualitative as well as quantitative uniqueness in their near-immunity to high densities of surface and interface traps.

Variational principle model for the nuclear caloric curve

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

Das Gupta, S.

2005-12-15

Following the lead of a recent work, I perform a variational principle model calculation for the nuclear caloric curve. A Skyrme-type interaction with and without momentum dependence is used. The calculation is done for a large nucleus, i.e., in the nuclear matter limit. Thus I address the issue of volume fragmentation only. Nonetheless, the results are similar to the previous, largely phenomenological calculation for a finite nucleus. I find that the onset of fragmentation can be sudden as a function of temperature or excitation energy.

Temperature dependence of quantized states in an InGaAs/GaAs strained asymmetric triangular quantum well

NASA Astrophysics Data System (ADS)

Chi, W. S.; Lin, D. Y.; Huang, Y. S.; Qiang, H.; Pollak, F. H.; Mathine, D. L.; Maracas, G. N.

1996-03-01

Photoreflectance (PR), contactless electroreflectance (CER) and piezoreflectance (PzR) measurements of an InGaAs/GaAs strained asymmetric triangular quantum well (ATQW) heterostructure as a function of temperature in the range of 20 to 300 K have been carried out. The structure was fabricated by molecular beam epitaxy using the digital alloy compositional grading method. A careful analysis of the PR, CER and PzR spectra has led to the identification of various excitonic transitions, mnH(L), between the mth conduction band state to the nth heavy(light)-hole band state. Comparison of the observed intersubband transitions with a theoretical calculation based on the envelope function model, including the effects of strain, provide a self-consistent check of the ATQW composition profile. The detailed study of the temperature dependence of the excitonic transition energies indicates that the potential profile of the ATQW varies at different temperatures. The parameters that describe the temperature dependence of 0268-1242/11/3/012/img8 are evaluated. The anomalous behaviour of the temperature dependence of the linewidth of 11H, 0268-1242/11/3/012/img9, is compared with recent results for GaAs/AlGaAs and InGaAs/GaAs symmetric rectangular quantum wells of comparable dimensions.

Thermodynamic properties and transport coefficients of two-temperature helium thermal plasmas

NASA Astrophysics Data System (ADS)

Guo, Xiaoxue; Murphy, Anthony B.; Li, Xingwen

2017-03-01

Helium thermal plasmas are in widespread use in arc welding and many other industrial applications. Simulation of these processes relies on accurate plasma property data, such as plasma composition, thermodynamic properties and transport coefficients. Departures from LTE (local thermodynamic equilibrium) generally occur in some regions of helium plasmas. In this paper, properties are calculated allowing for different values of the electron temperature, T e, and heavy-species temperature, T h, at atmospheric pressure from 300 K to 30 000 K. The plasma composition is first calculated using the mass action law, and the two-temperature thermodynamic properties are then derived. The viscosity, diffusion coefficients, electrical conductivity and thermal conductivity of the two-temperature helium thermal plasma are obtained using a recently-developed method that retains coupling between electrons and heavy species by including the electron-heavy-species collision term in the heavy-species Boltzmann equation. It is shown that the viscosity and the diffusion coefficients strongly depend on non-equilibrium ratio θ (θ ={{T}\\text{e}}/{{T}\\text{h}} ), through the plasma composition and the collision integrals. The electrical conductivity, which depends on the electron number density and ordinary diffusion coefficients, and the thermal conductivity have similar dependencies. The choice of definition of the Debye length is shown to affect the electrical conductivity significantly for θ  >  1. By comparing with literature data, it is shown that the coupling between electrons and heavy species has a significant influence on the electrical conductivity, but not on the viscosity. Plasma properties are tabulated in the supplementary data.

Creation and Characterization of an Ultrasound and CT Phantom for Non-invasive Ultrasound Thermometry Calibration

PubMed Central

Lai, Chun-Yen; Kruse, Dustin E.; Ferrara, Katherine W.; Caskey, Charles F.

2014-01-01

Ultrasound thermometry provides noninvasive two-dimensional (2-D) temperature monitoring, and in this paper, we have investigated the use of computed tomography (CT) radiodensity to characterize tissues to improve the accuracy of ultrasound thermometry. Agarose-based tissue-mimicking phantoms were created with glyceryl trioleate (a fat-mimicking material) concentration of 0, 10, 20, 30, 40, and 50%. The speed of sound (SOS) of the phantoms was measured over a temperature range of 22.1–41.1°C. CT images of the phantoms were acquired by a clinical dedicated breast CT scanner, followed by calculation of the Hounsfield units (HU). The phantom was heated with a therapeutic acoustic pulse (1.54 MHz), while RF data were acquired with a 10-MHz linear-array transducer. 2-D speckle tracking was used to calculate the thermal strain offline. The tissue dependent thermal strain parameter required for ultrasound thermometry was analyzed and correlated with CT radiodensity, followed by validation of the temperature prediction. Results showed that the change in SOS with the temperature increase was opposite in sign between the 0–10% and 20–50% trioleate phantoms. The inverse of the tissue dependent thermal strain parameter of the phantoms was correlated with the CT radiodensity (R2 = 0.99). A blinded ultrasound thermometry study on phantoms with a trioleate range of 5–35% demonstrated the capability to estimate the tissue dependent thermal strain parameter and estimate temperature with error less than ~1°C. In conclusion, CT radiodensity may provide a method for improving ultrasound thermometry in heterogeneous tissues. PMID:24107918

The effects of elevated temperatures on the structural properties of fiber composite materials suitable for use in space shuttle and other space vehicles

NASA Technical Reports Server (NTRS)

Wright, M. A.

1972-01-01

The effects of high temperatures on the structural properties of fiber composite materials for use in spacecraft structures are investigated. Various mechanical properties of boron reinforced aluminum alloys were measured. It was observed that cycling these materials through temperatures that varied from room temperature to 425 C could seriously degrade the properties. The extent of the observed effects depended on alloy type and the maximum cyclic temperature used. Results are discussed in terms of upper and lower strength bonds calculated from the strengths of individual fibers.

Application of SEAWAT to select variable-density and viscosity problems

USGS Publications Warehouse

Dausman, Alyssa M.; Langevin, Christian D.; Thorne, Danny T.; Sukop, Michael C.

2010-01-01

SEAWAT is a combined version of MODFLOW and MT3DMS, designed to simulate three-dimensional, variable-density, saturated groundwater flow. The most recent version of the SEAWAT program, SEAWAT Version 4 (or SEAWAT_V4), supports equations of state for fluid density and viscosity. In SEAWAT_V4, fluid density can be calculated as a function of one or more MT3DMS species, and optionally, fluid pressure. Fluid viscosity is calculated as a function of one or more MT3DMS species, and the program also includes additional functions for representing the dependence of fluid viscosity on temperature. This report documents testing of and experimentation with SEAWAT_V4 with six previously published problems that include various combinations of density-dependent flow due to temperature variations and/or concentration variations of one or more species. Some of the problems also include variations in viscosity that result from temperature differences in water and oil. Comparisons between the results of SEAWAT_V4 and other published results are generally consistent with one another, with minor differences considered acceptable.

ExoMol line lists - XXII. The rotation-vibration spectrum of silane up to 1200 K

NASA Astrophysics Data System (ADS)

Owens, A.; Yachmenev, A.; Thiel, W.; Tennyson, J.; Yurchenko, S. N.

2017-11-01

A variationally computed 28SiH4 rotation-vibration line list applicable for temperatures up to T = 1200 K is presented. The line list, called OY2T, considers transitions with rotational excitation up to J = 42 in the wavenumber range 0-5000 cm-1 (wavelengths λ > 2 μm). Just under 62.7 billion transitions have been calculated between 6.1 million energy levels. Rovibrational calculations have utilized a new `spectroscopic' potential energy surface determined by empirical refinement to 1452 experimentally derived energy levels up to J = 6, and a previously reported ab initio dipole moment surface. The temperature-dependent partition function of silane, the OY2T line list format, and the temperature dependence of the OY2T line list are discussed. Comparisons with the PNNL spectral library and other experimental sources indicate that the OY2T line list is robust and able to accurately reproduce weaker intensity features. The full line list is available from the ExoMol data base and the CDS data base.

Invalidity of the Fermi liquid theory and magnetic phase transition in quasi-1D dopant-induced armchair-edged graphene nanoribbons

NASA Astrophysics Data System (ADS)

Hoi, Bui Dinh; Davoudiniya, Masoumeh; Yarmohammadi, Mohsen

2018-04-01

Based on theoretically tight-binding calculations considering nearest neighbors and Green's function technique, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons with width ranging from 9.83 Å to 69.3 Å would be observed in the presence of injecting electrons by doping. This transition is explained by the temperature-dependent static charge susceptibility through calculation of the correlation function of charge density operators. This work showed that charge concentration of dopants in such system plays a crucial role in determining the magnetic phase. A variety of multicritical points such as transition temperatures and maximum susceptibility are compared in undoped and doped cases. Our findings show that there exist two different transition temperatures and maximum susceptibility depending on the ribbon width in doped structures. Another remarkable point refers to the invalidity (validity) of the Fermi liquid theory in nanoribbons-based systems at weak (strong) concentration of dopants. The obtained interesting results of magnetic phase transition in such system create a new potential for magnetic graphene nanoribbon-based devices.

Adiabatic compressibility of an immiscible molten NaCl-AgI salt mixture

NASA Astrophysics Data System (ADS)

Stepanov, V. P.; Tkachev, N. K.; Kulik, N. P.; Peshkina, K. G.

2016-08-01

Adiabatic compressibility β of an immiscible 0.5NaCl + 0.5AgI liquid mixture in the immiscibility range is studied experimentally and theoretically using the model of charged hard spheres. The compressibility is calculated by the relationship β = 1/ u 2ρ studied using sound velocity u measured by a pulse method and density ρ determined by hydrostatic weighing. It is shown that the compressibility of the upper phase decreases and that of the lower phase increases when the temperature increases because of the superposition of the effects of the thermal motion of ions and the phase compositions. The temperature dependence of the difference between the compressibilities of the equilibrium phases is described using the empirical equation Δβ = ( T c- T)0.442, which is close to the mean-field theory description. The results of the model calculations adequately reproduce the experimentally observed temperature dependence of the compressibility of the coexisting phases. However, the theoretically predicted critical exponent (1/2) differs from the experimentally determined exponent by 13%. These results are discussed in terms of the nature of chemical bond in silver iodide.

Equations for O2 and CO2 solubilities in saline and plasma: combining temperature and density dependences.

PubMed

Christmas, Kevin M; Bassingthwaighte, James B

2017-05-01

Solubilities of respiratory gasses in water, saline, and plasma decrease with rising temperatures and solute concentrations. Henry's Law, C = α·P, states that the equilibrium concentration of a dissolved gas is solubility times partial pressure. Solubilities in the water of a solution depend on temperature and the content of other solutes. Blood temperatures may differ more than 20°C between skin and heart, and an erythrocyte will undergo that range as blood circulates. The concentrations of O 2 and CO 2 are the driving forces for diffusion, exchanges, and for reactions. We provide an equation for O 2 and CO 2 solubilities, α, that allows for continuous changes in temperature, T, and solution density, ρ, in dynamically changing states:[Formula: see text]This two-exponential expression with a density scalar γ, and a density exponent β, accounts for solubility changes due to density changes of an aqueous solution. It fits experimental data on solubilities in water, saline, and plasma over temperatures from 20 to 40°C, and for plasma densities, ρ sol up to 1.020 g/ml with ~0.3% error. The amounts of additional bound O 2 (to Hb) and CO 2 (bicarbonate and carbamino) depend on the concentrations in the local water space and the reaction parameters. During exercise, solubility changes are large; both ρ sol and T change rapidly with spatial position and with time. In exercise hemoconcentration plasma, ρ sol exceeds 1.02, whereas T may range over 20°C. The six parameters for O 2 and the six for CO 2 are constants, so solubilities are calculable continuously as T and ρ sol change. NEW & NOTEWORTHY Solubilities for oxygen and carbon dioxide are dependent on the density of the solution, on temperature, and on the partial pressure. We provide a brief equation suitable for hand calculators or mathematical modeling, accounting for these factors over a wide range of temperatures and solution densities for use in rapidly changing conditions, such as extreme exercise or osmotic transients, with better than 0.5% accuracy. Copyright © 2017 the American Physiological Society.

Optical and Transport Properties of Energetic Materials

NASA Astrophysics Data System (ADS)

Choi, Chang Sun

1990-01-01

The densities of Hydroxyl ammonium nitrate (HAN) based fast reacting liquids were measured as a function of pressure (up to 4.83 kbars) at several temperatures and the results of density measurements were fit to the Tait equation. Also the shear viscosities of this liquid were measured as a function of both pressure and temperature. The free volume model was applied to explain behavior of the shear viscosity with the assumption that only the reference temperature (T_0) in the Fulcher (1925), WLF (Williams, Landel, and Ferry) and Angell equations depends on pressure. The general relation to predict viscosity of this liquid at any temperature and pressure was derived and the difference between expected and measured values are about 5%. The phase diagrams of the HAN solution, Triethanol ammonium nitrate (TEAN) solution and LP-1845 were obtained through Differential Scanning Calorimetry (DSC) measurements. The TEAN solution has a eutectic temperature in the vicinity of 260^circK. The measured phase diagrams are in good agreement with the calculated phase diagrams. The TEAN solutions show a large supercooling effect. Some phase separation was observed in the TEAN solutions and this separation was believed to be due to eutectic composition of the TEAN solution. The expected freezing temperature of LP-1845 was almost the same with the calculated T_0 from the viscosity data. Raman spectra from the HAN solution, TEAN solution and LP-1845 were measured. Every peak in the spectra was assigned. These solutions show various interactions, such as ion-ion pairing and ion-water interaction. The strongest peak was a NO_3^- symmetric stretch mode at 1050 cm^{-1}. The time correlation functions were calculated from the Raman spectra of the 1050 cm^{-1} peak. The correlation time, which can be calculated from the linewidth, become shorter with decreasing temperatures and with increasing concentrations. The Kubo's stochastic theory explains the correlation functions very well if the solution is relatively dilute. The pressure dependence of the reaction rate was estimated by using the density data and Raman peak shift data.

Effects of activation energy and activation volume on the temperature-dependent viscosity of water.

PubMed

Kwang-Hua, Chu Rainer

2016-08-01

Water transport in a leaf is vulnerable to viscosity-induced changes. Recent research has suggested that these changes may be partially due to variation at the molecular scale, e.g., regulations via aquaporins, that induce reductions in leaf hydraulic conductance. What are the quantitative as well as qualitative changes in temperature-dependent viscosity due to the role of aquaporins in tuning activation energy and activation volume? Using the transition-state approach as well as the boundary perturbation method, we investigate temperature-dependent viscosity tuned by activation energy and activation volume. To validate our approach, we compare our numerical results with previous temperature-dependent viscosity measurements. The rather good fit between our calculations and measurements confirms our present approach. We have obtained critical parameters for the temperature-dependent (shear) viscosity of water that might be relevant to the increasing and reducing of leaf hydraulic conductance. These parameters are sensitive to temperature, activation energy, and activation volume. Once the activation energy increases, the (shear) viscosity of water increases. Our results also show that as the activation volume increases (say, 10^{-23}m^{3}), the (shear) viscosity of water decreases significantly and the latter induces the enhancing of leaf hydraulic conductance. Within the room-temperature regime, a small increase in the activation energy will increase the water viscosity or reduce the leaf hydraulic conductance. Our approach and results can be applied to diverse plant or leaf attributes.

Lower critical field measurements in YBa2Cu3O(6+x) single crystals

NASA Technical Reports Server (NTRS)

Kaiser, D. L.; Swartzendruber, L. J.; Gayle, F. W.; Bennett, L. H.

1991-01-01

The temperature dependence of the lower critical field in YBa2Cu3O(6+x) single crystals was determined by magnetization measurements with the applied field parallel and perpendicular to the c-axis. Results are compared with data from the literature and fitted to Ginzberg-Landau equations by assuming a linear dependence of the parameter kappa on temperature. A value of 7 plus or minus 2 kOe was estimated for the thermodynamic critical field at T = O by comparison of calculated H (sub c2) values with experimental data from the literature.

Spin-fluctuation mechanism of anomalous temperature dependence of magnetocrystalline anisotropy in itinerant magnets

DOE PAGES

Zhuravlev, I. A.; Antropov, V. P.; Belashchenko, K. D.

2015-11-16

The origins of the anomalous temperature dependence of magnetocrystalline anisotropy in (Fe 1–xCo x) 2B alloys are elucidated using first-principles calculations within the disordered local moment model. Excellent agreement with experimental data is obtained. The anomalies are associated with the changes in band occupations due to Stoner-like band shifts and with the selective suppression of spin-orbit “hot spots” by thermal spin fluctuations. Under certain conditions, the anisotropy can increase, rather than decrease, with decreasing magnetization. These peculiar electronic mechanisms are in stark contrast to the assumptions of the existing models.

The effects of temperature, hydrostatic pressure and size on optical gain for GaAs spherical quantum dot laser with hydrogen impurity

NASA Astrophysics Data System (ADS)

Owji, Erfan; Keshavarz, Alireza; Mokhtari, Hosein

2016-10-01

In this paper, the effects of temperature, hydrostatic pressure and size on optical gain for GaAs spherical quantum dot laser with hydrogen impurity are investigated. For this purpose, the effects of temperature, pressure and quantum dot size on the band gap energy, effective mass, and dielectric constant are studied. The eigenenergies and eigenstates for valence and conduction band are calculated by using Runge-Kutta numerical method. Results show that changes in the temperature, pressure and size lead to the alteration of the band gap energy and effective mass. Also, increasing the temperature redshifts the optical gain peak and at special temperature ranges lead to increasing or decreasing of it. Further, by reducing the size, temperature-dependent of optical gain is decreased. Additionally, enhancing of the hydrostatic pressure blueshifts the peak of optical gain, and its behavior as a function of pressure which depends on the size. Finally, increasing the radius rises the redshifts of the peak of optical gain.

Raman scattering of 2H-MoS2 at simultaneous high temperature and high pressure (up to 600 K and 18.5 GPa)

NASA Astrophysics Data System (ADS)

Jiang, JianJun; Li, HePing; Dai, LiDong; Hu, HaiYing; Zhao, ChaoShuai

2016-03-01

The Raman spectroscopy of natural molybdenite powder was investigated at simultaneous conditions of high temperature and high pressure in a heatable diamond anvil cell (DAC), to obtain the temperature and pressure dependence of the main Raman vibrational modes (E1g, E2 g 1 ,A1g, and 2LA(M)). Over our experimental temperature and pressure range (300-600 K and 1 atm-18.5 GPa), the Raman modes follow a systematic blue shift with increasing pressure, and red shift with increasing temperature. The results were calculated by three-variable linear fitting. The mutual correlation index of temperature and pressure indicates that the pressure may reduce the temperature dependence of Raman modes. New Raman bands due to structural changes emerged at about 3-4 GPa lower than seen in previous studies; this may be caused by differences in the pressure hydrostaticity and shear stress in the sample cell that promote the interlayer sliding.

CFCI3 (CFC-11): UV Absorption Spectrum Temperature Dependence Measurements and the Impact on Atmospheric Lifetime and Uncertainty

NASA Technical Reports Server (NTRS)

Mcgillen, Max R.; Fleming, Eric L.; Jackman, Charles H.; Burkholder, James B.

2014-01-01

CFCl3 (CFC-11) is both an atmospheric ozone-depleting and potent greenhouse gas that is removed primarily via stratospheric UV photolysis. Uncertainty in the temperature dependence of its UV absorption spectrum is a significant contributing factor to the overall uncertainty in its global lifetime and, thus, model calculations of stratospheric ozone recovery and climate change. In this work, the CFC-11 UV absorption spectrum was measured over a range of wavelength (184.95 - 230 nm) and temperature (216 - 296 K). We report a spectrum temperature dependence that is less than currently recommended for use in atmospheric models. The impact on its atmospheric lifetime was quantified using a 2-D model and the spectrum parameterization developed in this work. The obtained global annually averaged lifetime was 58.1 +- 0.7 years (2 sigma uncertainty due solely to the spectrum uncertainty). The lifetime is slightly reduced and the uncertainty significantly reduced from that obtained using current spectrum recommendations

Temperature dependent structural and vibrational properties of liquid indium

NASA Astrophysics Data System (ADS)

Patel, A. B.; Bhatt, N. K.

2018-05-01

The influence of the temperature effect on both the structure factor and the phonon dispersion relation of liquid indium have been investigated by means of pseudopotential theory. The Percus-Yevick Hard Sphere reference system is applied to describe the structural calculation. The effective electron-ion interaction is explained by using modified empty core potential due to Hasegawa et al. along with a local field correction function due to Ichimaru-Utsumi (IU). The temperature dependence of pair potential needed at higher temperatures was achieved by multiplying the damping factor exp(- π/kBT2k F r ) in the pair potential. Very close agreement of static structure factor, particularly, at elevated temperatures confirms the validity of the local potential. A positive dispersion is found in low-q region and the correct trend of phonon dispersion branches like the experimental; shows all broad features of collective excitations in liquid metals.

Spectroscopy for Industrial Applications: High-Temperature Processes

NASA Astrophysics Data System (ADS)

Fateev, Alexander; Grosch, Helge; Clausen, Sonnik; Barton, Emma J.; Yurchenko, Sergei N.; Tennyson, Jonathan

2014-06-01

The continuous development of the spectroscopic databases brings new perspectives in the environmental and industrial on-line process control, monitoring and stimulates further optical sensor developments. This is because no calibration gases are needed and, in general, temperature-dependent spectral absorption features gases of interest for a specific instrument can in principle be calculated by knowing only the gas temperature and pressure in the process under investigation/monitoring. The latest HITRAN-2012 database contains IR/UV spectral data for 47 molecules and it is still growing. However use of HITRAN is limited to low-temperature processes (< 400 K) and therefor can be used for absorption spectra calculations at limited temperature/pressure ranges. For higher temperatures, the HITEMP-2010 database is available. Only a few molecules CO2, H2O, CO and NO are those of interest for e.g. various combustion and astronomical applications are included. In the recent few years, several efforts towards a development of hot line lists have been made; those have been implemented in the latest HITRAN2012 database1. High-resolution absorption measurements of NH3 (IR, 0.1 cm-1) and phenol (UV, 0.019 nm) on a flow gas cell2 up to 800 K are presented. Molecules are of great interest in various high-temperature environments including exoplanets, combustion and gasification. Measured NH3 hot lines have been assigned and spectra have been compared with that obtained by calculations based on the BYTe hot line list1. High-temperature NH3 absorption spectra have been used in the analysis of in situ high-resolution IR absorption measurements on the producer gas in low-temperature gasification process on a large scale. High-resolution UV temperature-dependent absorption cross-sections of phenol are reported for the first time. All UV data have been calibrated by relevant GC/MS measurements. Use of the data is demonstrated by the analysis of in situ UV absorption measurements on a small-scale low-temperature gasifier. A comparison between in situ, gas extraction and conventional gas sampling measurements is presented. Overall the presentation shows an example of successful industrial and academic partnerships within the framework of national and international ongoing projects.

Evaluation of the use of five laboratory determined ozone absorption cross sections in brewer and dobson retrieval algorithms

NASA Astrophysics Data System (ADS)

Redondas, A.; Evans, R.; Stuebi, R.; Köhler, U.; Weber, M.

2013-09-01

The primary ground-based instruments used to report total column ozone (TOC) are Brewer and Dobson Spectrophotometers, in separate networks. These instruments make measurements of the UV irradiances, and through a well-defined process a TOC value is produced. Inherent in the algorithm is the use of a laboratory determined cross-section data set. We used five ozone cross section data sets: three Bass and Paur, Daumont, Malicet and Brion (DMB) and a new Institute of Environmental Physics (IUP), University of Bremen, set. The three Bass and Paur (1985) sets are: quadratic temperature coefficients from IGACO web page (IGQ4), the Brewer network operational calibration set (BOp), and the set used by Bernhard et al. (2005), in the reanalysis of the Dobson absorption coefficient values (B05). The ozone absorption coefficients for Brewer and Dobson are then calculated using the normal Brewer operative method which is essentially the same as used on Dobson. Considering the standard TOC algorithm for the Brewer instruments and comparing to the Brewer standard operational calibration data set, using the slit functions for the individual instruments: we find the UIP data set changes the calculated TOC by -0.5%, the DBM data set changes the calculate TOC by -3.2%, and the IGQ4 data set at -45 °C changes the calculated TOC by +1.3%. Considering the standard algorithm for the Dobson instruments, and comparing to results using the official 1992 ozone absorption coefficients values and the single set of slit functions defined for all Dobson instruments, the calculated TOC changes by +1%, with little variation depending on which data set is used We applied the changes to the European Dobson and Brewer reference instruments during the Izaña 2012 Absolute Calibration Campaign. The application of a common Langley calibration and the IUP cross section the differences between Brewer and Dobson vanish whereas using Bass and Paur and DBM produce differences of 1.5% and 2% respectively. A study of temperature dependence of these cross section (XS) data sets is presented using the Arosa, Switzerland total ozone record of 2003-2006, obtained from two Brewer instrument types and a Dobson instrument, combined with the stratospheric ozone and temperature profiles from the Payerne soundings in the same period. The seasonal dependence of the differences between the results from the various instruments is greatly reduced with the application of temperature dependent absorption coefficients, with the greatest reduction obtained using the IUP data set.

The effect of temperature on development of Sarconesia chlorogaster, a blowfly of forensic importance.

PubMed

Lecheta, Melise Cristine; Thyssen, Patricia Jacqueline; Moura, Mauricio Osvaldo

2015-12-01

The blowfly Sarconesia chlorogaster (Diptera: Calliphoridae) is of limited forensic use in South America, due to the poorly known relationship between development time and temperature. The purpose of this study was to determine development time of S. chlorogaster at different constant temperatures, thereby enabling the forensic use of this fly. Development time of this species was examined by observing larval development at six temperatures (10, 15, 20, 25, 30, 35 °C). The thermal constant (K), the minimum development threshold (t 0), and development rate were calculated using linear regressions of the development time interval at five temperatures (10-30 °C). Development interval from egg to adult varied from 14.2 to 95.2 days, depending on temperature. The t0 calculated for total immature development is 6.33 °C and the overall thermal constant is 355.51 degree-days (DD). Temperature affected the viability of pupae, at 35 °C 100 % mortality was observed. Understanding development rate across these temperatures now makes development of S. chlorogaster a forensically useful tool for estimating postmortem interval.

Sensitivity of blackbody effective emissivity to wavelength and temperature: By genetic algorithm

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

Ejigu, E. K.; Liedberg, H. G.

A variable-temperature blackbody (VTBB) is used to calibrate an infrared radiation thermometer (pyrometer). The effective emissivity (ε{sub eff}) of a VTBB is dependent on temperature and wavelength other than the geometry of the VTBB. In the calibration process the effective emissivity is often assumed to be constant within the wavelength and temperature range. There are practical situations where the sensitivity of the effective emissivity needs to be known and correction has to be applied. We present a method using a genetic algorithm to investigate the sensitivity of the effective emissivity to wavelength and temperature variation. Two matlab® programs are generated:more » the first to model the radiance temperature calculation and the second to connect the model to the genetic algorithm optimization toolbox. The effective emissivity parameter is taken as a chromosome and optimized at each wavelength and temperature point. The difference between the contact temperature (reading from a platinum resistance thermometer or liquid in glass thermometer) and radiance temperature (calculated from the ε{sub eff} values) is used as an objective function where merit values are calculated and best fit ε{sub eff} values selected. The best fit ε{sub eff} values obtained as a solution show how sensitive they are to temperature and wavelength parameter variation. Uncertainty components that arise from wavelength and temperature variation are determined based on the sensitivity analysis. Numerical examples are considered for illustration.« less

First principles statistical mechanics of alloys and magnetism

NASA Astrophysics Data System (ADS)

Eisenbach, Markus; Khan, Suffian N.; Li, Ying Wai

Modern high performance computing resources are enabling the exploration of the statistical physics of phase spaces with increasing size and higher fidelity of the Hamiltonian of the systems. For selected systems, this now allows the combination of Density Functional based first principles calculations with classical Monte Carlo methods for parameter free, predictive thermodynamics of materials. We combine our locally selfconsistent real space multiple scattering method for solving the Kohn-Sham equation with Wang-Landau Monte-Carlo calculations (WL-LSMS). In the past we have applied this method to the calculation of Curie temperatures in magnetic materials. Here we will present direct calculations of the chemical order - disorder transitions in alloys. We present our calculated transition temperature for the chemical ordering in CuZn and the temperature dependence of the short-range order parameter and specific heat. Finally we will present the extension of the WL-LSMS method to magnetic alloys, thus allowing the investigation of the interplay of magnetism, structure and chemical order in ferrous alloys. This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division and it used Oak Ridge Leadership Computing Facility resources at Oak Ridge National Laboratory.

Modeling and experimental result analysis for high-power VECSELs

NASA Astrophysics Data System (ADS)

Zakharian, Aramais R.; Hader, Joerg; Moloney, Jerome V.; Koch, Stephan W.; Lutgen, Stephan; Brick, Peter; Albrecht, Tony; Grotsch, Stefan; Luft, Johann; Spath, Werner

2003-06-01

We present a comparison of experimental and microscopically based model results for optically pumped vertical external cavity surface emitting semiconductor lasers. The quantum well gain model is based on a quantitative ab-initio approach that allows calculation of a complex material susceptibility dependence on the wavelength, carrier density and lattice temperature. The gain model is coupled to the macroscopic thermal transport, spatially resolved in both the radial and longitudinal directions, with temperature and carrier density dependent pump absorption. The radial distribution of the refractive index and gain due to temperature variation are computed. Thermal managment issues, highlighted by the experimental data, are discussed. Experimental results indicate a critical dependence of the input power, at which thermal roll-over occurs, on the thermal resistance of the device. This requires minimization of the substrate thickness and optimization of the design and placement of the heatsink. Dependence of the model results on the radiative and non-radiative carrier recombination lifetimes and cavity losses are evaluated.

3-D Modeling of Directional Solidification of a Non-Dilute Alloy with Temperature and Concentration Fields Coupling via Materials Properties Dependence and via Double Diffusive Convection

NASA Technical Reports Server (NTRS)

Bune, Andris V.; Gillies, Donald C.; Lehoczky, Sandor L.

1998-01-01

Numerical simulation of the HgCdTe growth by the vertical Bridgman method was performed using FIDAP finite element code. Double-diffusive melt convection is analyzed, as the primary factor at controls inhomogeneity of the solidified material. Temperature and concentration fields in the model are also coupled via material properties, such as thermal and solutal expansion coefficients with the dependence on both temperature and concentration, and melting temperature evaluation from pseudobinary CdTe-HgTe phase diagram. Experimental measurements were used to obtain temperature boundary conditions. Parametric study of the melt convection dependence on the gravity conditions was undertaken. It was found, that the maximum convection velocity in the melt can be reduced under certain conditions. Optimal conditions to obtain a near flat solidified interface are discussed. The predicted interface shape is in agreement with one obtained experimentally by quenching. The results of 3-D calculations are compared with previous 2- D findings. A video film featuring 3-D melt convection will be presented.

Influence of temperature on the ionization coefficient and ignition voltage of the Townsend discharge in an argon-mercury vapor mixture

NASA Astrophysics Data System (ADS)

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

2017-02-01

The kinetics of main types of charged and excited particles present in a low-current discharge in an argon-mercury vapor mixture used in gas-discharge illuminating lamps has been investigated in a wide interval of the reduced electric field strength and temperature. Mechanisms behind the production and loss of ions and metastable atoms have been discovered, and the temperature dependences of their contributions to maintaining their balance have been determined. It has been shown that, when the discharge is initiated in the lamp and the mercury content in the mixture is low, the ionization coefficient exceeds that in pure argon, which is almost exclusively due to the Penning reaction. The influence of this reaction grows with a reduction of the electric field strength in the interelectrode gap. The dependences of the discharge ignition voltage on the interelectrode gap (Paschen curves) for different temperatures of the mixture have been calculated, and the nonmonotonicity of the temperature dependence of the ignition voltage has been explained.

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study

NASA Astrophysics Data System (ADS)

Ali, Md. Lokman; Rahaman, Md. Zahidur

2018-04-01

By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants, the shear modulus G, the bulk modulus B, Young’s modulus E, anisotropy factor A and Poisson’s ratio ν are calculated by using the Voigt-Reuss-Hill approximation. The Debye temperature and average sound velocities are also investigated from the obtained elastic constants. The detailed analysis of all optical functions reveals that both compounds are good dielectric material.

Temperature Prediction Model for Bone Drilling Based on Density Distribution and In Vivo Experiments for Minimally Invasive Robotic Cochlear Implantation.

PubMed

Feldmann, Arne; Anso, Juan; Bell, Brett; Williamson, Tom; Gavaghan, Kate; Gerber, Nicolas; Rohrbach, Helene; Weber, Stefan; Zysset, Philippe

2016-05-01

Surgical robots have been proposed ex vivo to drill precise holes in the temporal bone for minimally invasive cochlear implantation. The main risk of the procedure is damage of the facial nerve due to mechanical interaction or due to temperature elevation during the drilling process. To evaluate the thermal risk of the drilling process, a simplified model is proposed which aims to enable an assessment of risk posed to the facial nerve for a given set of constant process parameters for different mastoid bone densities. The model uses the bone density distribution along the drilling trajectory in the mastoid bone to calculate a time dependent heat production function at the tip of the drill bit. Using a time dependent moving point source Green's function, the heat equation can be solved at a certain point in space so that the resulting temperatures can be calculated over time. The model was calibrated and initially verified with in vivo temperature data. The data was collected in minimally invasive robotic drilling of 12 holes in four different sheep. The sheep were anesthetized and the temperature elevations were measured with a thermocouple which was inserted in a previously drilled hole next to the planned drilling trajectory. Bone density distributions were extracted from pre-operative CT data by averaging Hounsfield values over the drill bit diameter. Post-operative [Formula: see text]CT data was used to verify the drilling accuracy of the trajectories. The comparison of measured and calculated temperatures shows a very good match for both heating and cooling phases. The average prediction error of the maximum temperature was less than 0.7 °C and the average root mean square error was approximately 0.5 °C. To analyze potential thermal damage, the model was used to calculate temperature profiles and cumulative equivalent minutes at 43 °C at a minimal distance to the facial nerve. For the selected drilling parameters, temperature elevation profiles and cumulative equivalent minutes suggest that thermal elevation of this minimally invasive cochlear implantation surgery may pose a risk to the facial nerve, especially in sclerotic or high density mastoid bones. Optimized drilling parameters need to be evaluated and the model could be used for future risk evaluation.

Theory of electron g-tensor in bulk and quantum-well semiconductors

NASA Astrophysics Data System (ADS)

Lau, Wayne H.; Flatte', Michael E.

2004-03-01

We present quantitative calculations for the electron g-tensors in bulk and quantum-well semiconductors based on a generalized P.p envelope function theory solved in a fourteen-band restricted basis set. The dependences of g-tensor on structure, magnetic field, carrier density, temperature, and spin polarization have been explored and will be described. It is found that at temperatures of a few Kelvin and fields of a few Tesla, the g-tensors for bulk semiconductors develop quasi-steplike dependences on carrier density or magnetic field due to magnetic quantization, and this effect is even more pronounced in quantum-well semiconductors due to the additional electric quantization along the growth direction. The influence of quantum confinement on the electron g-tensors in QWs is studied by examining the dependence of electron g-tensors on well width. Excellent agreement between these calculated electron g-tensors and measurements [1-2] is found for GaAs/AlGaAs QWs. This work was supported by DARPA/ARO. [1] A. Malinowski and R. T. Harley, Phys. Rev. B 62, 2051 (2000);[2] Le Jeune et al., Semicond. Sci. Technol. 12, 380 (1997).

The effect of concentration- and temperature-dependent dielectric constant on the activity coefficient of NaCl electrolyte solutions

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

Valiskó, Mónika; Boda, Dezső, E-mail: boda@almos.vein.hu

2014-06-21

Our implicit-solvent model for the estimation of the excess chemical potential (or, equivalently, the activity coefficient) of electrolytes is based on using a dielectric constant that depends on the thermodynamic state, namely, the temperature and concentration of the electrolyte, ε(c, T). As a consequence, the excess chemical potential is split into two terms corresponding to ion-ion (II) and ion-water (IW) interactions. The II term is obtained from computer simulation using the Primitive Model of electrolytes, while the IW term is estimated from the Born treatment. In our previous work [J. Vincze, M. Valiskó, and D. Boda, “The nonmonotonic concentration dependencemore » of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations,” J. Chem. Phys. 133, 154507 (2010)], we showed that the nonmonotonic concentration dependence of the activity coefficient can be reproduced qualitatively with this II+IW model without using any adjustable parameter. The Pauling radii were used in the calculation of the II term, while experimental solvation free energies were used in the calculation of the IW term. In this work, we analyze the effect of the parameters (dielectric constant, ionic radii, solvation free energy) on the concentration and temperature dependence of the mean activity coefficient of NaCl. We conclude that the II+IW model can explain the experimental behavior using a concentration-dependent dielectric constant and that we do not need the artificial concept of “solvated ionic radius” assumed by earlier studies.« less

Temperature effects on drift of suspended single-domain particles induced by the Magnus force

NASA Astrophysics Data System (ADS)

Denisov, S. I.; Lyutyy, T. V.; Reva, V. V.; Yermolenko, A. S.

2018-03-01

We study the temperature dependence of the drift velocity of single-domain ferromagnetic particles induced by the Magnus force in a dilute suspension. A set of stochastic equations describing the translational and rotational dynamics of particles is derived, and the particle drift velocity that depends on components of the average particle magnetization is introduced. The Fokker-Planck equation for the probability density of magnetization orientations is solved analytically in the limit of strong thermal fluctuations for both the planar rotor and general models. Using these solutions, we calculate the drift velocity and show that the out-of-plane fluctuations of magnetization, which are not accounted for in the planar rotor model, play an important role. In the general case of arbitrary fluctuations, we investigate the temperature dependence of the drift velocity by numerically simulating a set of effective stochastic differential equations for the magnetization dynamics.

Temperature-dependent layer breathing modes in two-dimensional materials

NASA Astrophysics Data System (ADS)

Maity, Indrajit; Maiti, Prabal K.; Jain, Manish

2018-04-01

Relative out-of-plane displacements of the constituent layers of two-dimensional materials give rise to unique low-frequency breathing modes. By computing the height-height correlation functions from molecular dynamics simulations, we show that the layer breathing modes (LBMs) can be mapped consistently to vibrations of a simple linear chain model. Our calculated thickness dependence of LBM frequencies for few-layer (FL) graphene and molybdenum disulfide (MoS2) are in excellent agreement with available experiments. Our results show a redshift of LBM frequency with an increase in temperature, which is a direct consequence of anharmonicities present in the interlayer interaction. We also predict the thickness and temperature dependence of LBM frequencies for FL hexagonal boron nitride. Our Rapid Communication provides a simple and efficient way to probe the interlayer interaction for layered materials and their heterostructures with the inclusion of anharmonic effects.

The influence of oxidation time on the properties of oxidized zinc films

NASA Astrophysics Data System (ADS)

Rambu, A. P.

2012-09-01

The effect of oxidation time on the structural characteristics and electronic transport mechanism of zinc oxide thin films prepared by thermal oxidation, have been investigated. Zinc metallic films were deposited by thermal evaporation under vacuum, the subsequent oxidation of Zn films being carried out in open atmosphere. XRD and AFM analysis indicate that obtained films posses a polycrystalline structure, the crystallites having a preferential orientation. Structural analysis reveals that microstructure of the films (crystallite size, surface roughness, internal stress) is depending on the oxidation time of metallic films. The electrical behavior of ZnO films was investigated, during a heat treatment (two heating/cooling cycles). It was observed that after the first heating, the temperature dependences of electrical conductivity become reversible. Mott variable range hopping model was proposed to analyze the temperature dependence of the electrical conductivity, in low temperature ranges. Values of some characteristic parameters were calculated.

Temperature and composition dependence of Mg-based amorphous-alloy structure factors

NASA Astrophysics Data System (ADS)

From, M.; Muir, W. B.

1992-01-01

Measurements of the x-ray total structure factors for amorphous Mg70Zn30, Ca70Mg30, and Mg85.5Cu14.5 at 9, 150, and 300 K have been made. The composition dependence of the room-temperature structure factors of MgxZn1-x have also been measured for values of x=0.65, 0.70, and 0.75. These compositional changes can be accounted for by the increase in average atomic size as the fraction of the larger Mg atoms increases with x. Also the Perkus-Yevick hard-sphere model is sufficient to calculate the change in structure factor with composition if an experimental structure factor is available from which the sphere diameters and packing fraction can be extracted. The temperature dependence of the structure factors is consistent with the observed thermal expansion and a Debye phonon model with Meisel and Cote's approximation for the multiphonon contribution to the structure factor.

Thermal decay of Coulomb blockade oscillations

NASA Astrophysics Data System (ADS)

Idrisov, Edvin G.; Levkivskyi, Ivan P.; Sukhorukov, Eugene V.

2017-10-01

We study transport properties and the charge quantization phenomenon in a small metallic island connected to the leads through two quantum point contacts (QPCs). The linear conductance is calculated perturbatively with respect to weak tunneling and weak backscattering at QPCs as a function of the temperature T and gate voltage. The conductance shows Coulomb blockade (CB) oscillations as a function of the gate voltage that decay with the temperature as a result of thermally activated fluctuations of the charge in the island. The regimes of quantum T ≪EC and thermal T ≫EC fluctuations are considered, where EC is the charging energy of an isolated island. Our predictions for CB oscillations in the quantum regime coincide with previous findings by Furusaki and Matveev [Phys. Rev. B 52, 16676 (1995), 10.1103/PhysRevB.52.16676]. In the thermal regime the visibility of Coulomb blockade oscillations decays with the temperature as √{T /EC }exp(-π2T /EC) , where the exponential dependence originates from the thermal averaging over the instant charge fluctuations, while the prefactor has a quantum origin. This dependence does not depend on the strength of couplings to the leads. The differential capacitance, calculated in the case of a single tunnel junction, shows the same exponential decay, however the prefactor is linear in the temperature. This difference can be attributed to the nonlocality of the quantum effects. Our results agree with the recent experiment [Nature (London) 536, 58 (2016), 10.1038/nature19072] in the whole range of the parameter T /EC .

Temperature-Dependent Function of the Glutamine Phosphoribosylpyrophosphate Amidotransferase Ammonia Channel and Coupling with Glycinamide Ribonucleotide Synthetase in a Hyperthermophile†

PubMed Central

Bera, Aloke Kumar; Chen, Sihong; Smith, Janet L.; Zalkin, Howard

2000-01-01

Genes encoding glutamine phosphoribosylpyrophosphate amidotransferase (GPAT) and glycinamide ribonucleotide synthetase (GARS) from Aquifex aeolicus were expressed in Escherichia coli, and the enzymes were purified to near homogeneity. Both enzymes were maximally active at a temperature of at least 90°C, with half-lives of 65 min for GPAT and 60 h for GARS at 80°C. GPAT activity is known to depend upon channeling of NH3 from a site in an N-terminal glutaminase domain to a distal phosphoribosylpyrophosphate site in a C-terminal domain where synthesis of phosphoribosylamine (PRA) takes place. The efficiency of channeling of NH3 for synthesis of PRA was found to increase from 34% at 37°C to a maximum of 84% at 80°C. The mechanism for transfer of PRA to GARS is not established, but diffusion between enzymes as a free intermediate appears unlikely based on a calculated PRA half-life of approximately 0.6 s at 90°C. Evidence was obtained for coupling between GPAT and GARS for PRA transfer. The coupling was temperature dependent, exhibiting a transition between 37 and 50°C, and remained relatively constant up to 90°C. The calculated PRA chemical half-life, however, decreased by a factor of 20 over this temperature range. These results provide evidence that coupling involves direct PRA transfer through GPAT-GARS interaction rather than free diffusion. PMID:10850988

Temperature-dependent function of the glutamine phosphoribosylpyrophosphate amidotransferase ammonia channel and coupling with glycinamide ribonucleotide synthetase in a hyperthermophile.

PubMed

Bera, A K; Chen, S; Smith, J L; Zalkin, H

2000-07-01

Genes encoding glutamine phosphoribosylpyrophosphate amidotransferase (GPAT) and glycinamide ribonucleotide synthetase (GARS) from Aquifex aeolicus were expressed in Escherichia coli, and the enzymes were purified to near homogeneity. Both enzymes were maximally active at a temperature of at least 90 degrees C, with half-lives of 65 min for GPAT and 60 h for GARS at 80 degrees C. GPAT activity is known to depend upon channeling of NH(3) from a site in an N-terminal glutaminase domain to a distal phosphoribosylpyrophosphate site in a C-terminal domain where synthesis of phosphoribosylamine (PRA) takes place. The efficiency of channeling of NH(3) for synthesis of PRA was found to increase from 34% at 37 degrees C to a maximum of 84% at 80 degrees C. The mechanism for transfer of PRA to GARS is not established, but diffusion between enzymes as a free intermediate appears unlikely based on a calculated PRA half-life of approximately 0.6 s at 90 degrees C. Evidence was obtained for coupling between GPAT and GARS for PRA transfer. The coupling was temperature dependent, exhibiting a transition between 37 and 50 degrees C, and remained relatively constant up to 90 degrees C. The calculated PRA chemical half-life, however, decreased by a factor of 20 over this temperature range. These results provide evidence that coupling involves direct PRA transfer through GPAT-GARS interaction rather than free diffusion.

Contribution of spontaneous polarization and its fluctuations to refraction of light in ferroelectrics

NASA Astrophysics Data System (ADS)

Markovin, P. A.; Trepakov, V. A.; Tagantsev, A. K.; Deineka, A.; Andreev, D. A.

2016-01-01

The expressions for the spontaneous polar contribution δ n i s to the principal values of the refractive index due to the quadratic electro-optic effect in ferroelectrics have been considered within the phenomenological approach taking into account the polarization fluctuations. A method has been proposed for calculating the magnitude and temperature dependence of the root-mean-square fluctuations of the polarization (short-range local polar order) P sh = < P fl 2 >1/2 below the ferroelectric transition temperature T c from temperature changes in the spontaneous polar contribution δ n i s ( T) if the average spontaneous polarization P s = < P> characterizing the long-range order is determined from independent measurements (for example, from dielectric hysteresis loops). For the case of isotropic fluctuations, the proposed method has made it possible to calculate P sh and P s only from refractometric measurements. It has been shown that, upon interferometric measurements, the method developed in this work allows calculating P sh and P s directly from the measured temperature and electric-field changes in the relative optical path (the specific optical retardation) of the light.

A new temperature and humidity dependent surface site density approach for deposition ice nucleation

NASA Astrophysics Data System (ADS)

Steinke, I.; Hoose, C.; Möhler, O.; Connolly, P.; Leisner, T.

2014-07-01

Deposition nucleation experiments with Arizona Test Dust (ATD) as a surrogate for mineral dusts were conducted at the AIDA cloud chamber at temperatures between 220 and 250 K. The influence of the aerosol size distribution and the cooling rate on the ice nucleation efficiencies was investigated. Ice nucleation active surface site (INAS) densities were calculated to quantify the ice nucleation efficiency as a function of temperature, humidity and the aerosol surface area concentration. Additionally, a contact angle parameterization according to classical nucleation theory was fitted to the experimental data in order to relate the ice nucleation efficiencies to contact angle distributions. From this study it can be concluded that the INAS density formulation is a very useful tool to decribe the temperature and humidity dependent ice nucleation efficiency of ATD particles. Deposition nucleation on ATD particles can be described by a temperature and relative humidity dependent INAS density function ns(T, Sice) with ns(xtherm) = 1.88 × 105 \\centerdot exp(0.2659 \\centerdot xtherm) [m-2] (1) where the thermodynamic variable xtherm is defined as xtherm = -(T - 273.2) + (Sice-1) × 100 (2) with Sice>1 and within a temperature range between 226 and 250 K. For lower temperatures, xtherm deviates from a linear behavior with temperature and relative humidity over ice. Two different approaches for describing the time dependence of deposition nucleation initiated by ATD particles are proposed. Box model estimates suggest that the time dependent contribution is only relevant for small cooling rates and low number fractions of ice-active particles.

Efimov effect for heteronuclear three-body systems at positive scattering length and finite temperature

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

Emmons, Samuel B.; Kang, Daekyoung; Acharya, Bijaya

2017-09-08

Here, we study the recombination process of three atoms scattering into an atom and diatomic molecule in heteronuclear mixtures of ultracold atomic gases with large and positive interspecies scattering length at finite temperature. We calculate the temperature dependence of the three-body recombination rates by extracting universal scaling functions that parametrize the energy dependence of the scattering matrix. We compare our results to experimental data for the 40K– 87Rb mixture and make a prediction for 6Li– 87Rb. We find that contributions from higher partial wave channels significantly impact the total rate and, in systems with particularly large mass imbalance, can evenmore » obliterate the recombination minima associated with the Efimov effect.« less

Temperature dependent electrical properties of polyaniline film grown on paper through aniline vapor polymerization

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

Deb, K.; Bera, A.; Saha, B., E-mail: biswajit.physics@gmail.com

2016-05-23

Polyaniline thin film has been prepared on paper by aniline vapor deposition technique. Ferric chloride has been used as polymerizing agent in this approach. The prepared films were studied through electrical resistivity and optical properties measurements. The electrical resistivity of the polyaniline film shows significant temperature dependence. The resistance sharply falls with the increase in temperature. The optical absorbance measurements shows characteristics absorbance peak indicating the formation of conducting emeraldine salt form of polyaniline. The optical energy band gap of the film was calculated from the transmittance spectra. The optical energy band gap and electrical conductivity of the polyaniline filmmore » is well suited for their applications in electronic devices.« less

Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study

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

Christov, Ivan P., E-mail: ivan.christov@phys.uni-sofia.bg

2016-08-15

In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the realmore » time propagation can be a challenge.« less

Temperature Dependence of Thermodynamic Properties of Thallium Chloride and Thallium Bromide

NASA Astrophysics Data System (ADS)

Kavanoz, H. B.

2015-02-01

Thermodynamic properties as lattice parameters, thermal expansion, heat capacities Cp and Cv, bulk modulus, and Gruneisen parameter of ionic halides TlCl and TlBr in solid and liquid phases were studied using classical molecular dynamics simulation (MD) with interionic Vashistha-Rahman (VR) model potential. In addition to the static and transport properties which have been previously reported by the author [13], this study further confirms that temperature dependence of the calculated thermophysical properties of TlCl and TlBr are in agreement with the available experimental data at both solid and liquid phases in terms of providing an alternative rigid ion potential. The results give a fairly good description of TlCl and TlBr in the temperature range 10-1000 K.

Spin fluctuation induced linear magnetoresistance in ultrathin superconducting FeSe films

DOE PAGES

Wang, Qingyan; Zhang, Wenhao; Chen, Weiwei; ...

2017-07-21

The discovery of high-temperature superconductivity in FeSe/STO has trigged great research interest to reveal a range of exotic physical phenomena in this novel material. Here we present a temperature dependent magnetotransport measurement for ultrathin FeSe/STO films with different thickness and protection layers. Remarkably, a surprising linear magnetoresistance (LMR) is observed around the superconducting transition temperatures but absent otherwise. The experimental LMR can be reproduced by magnetotransport calculations based on a model of magnetic field dependent disorder induced by spin fluctuation. Thus, the observed LMR in coexistence with superconductivity provides the first magnetotransport signature for spin fluctuation around the superconducting transitionmore » region in ultrathin FeSe/STO films.« less

A Numeric Study of the Dependence of the Surface Temperature of Beta-Layered Regions on Absolute Thickness

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

Ebey, Peter S.; Asaki, Thomas J.; Hoffer, James K.

2000-01-15

Beta-layering of deuterium-tritium (D-T) ice in spherical shell geometries is numerically and analytically considered to investigate the relationship between temperature differences that arise because of inner-surface perturbations and the absolute shell thickness. The calculations use dimensions based on a proposed design of an inertial confinement fusion target for use at the National Ignition Facility. The temperature differences are calculated within D-T ice shells of varying total thicknesses, and the temperature differences calculated in three dimensions are compared both to the one-dimensional results and to the expected limits in three dimensions for long- and short-wavelength surface perturbations. The three-dimensional numeric resultsmore » agree well with both the long- and short-wavelength limits; the region of crossover from short- to long-wavelength behavior is mapped out. Temperature differences due to surface perturbations are proportional to D-T layer thickness in one-dimensional systems but not in three-dimensional spherical shells. In spherical shells, surface perturbations of long wavelength give rise to temperature perturbations that are approximately proportional to the total shell thickness, while for short-wavelength perturbations, the temperature differences are inversely related to total shell thickness. In contrast to the one-dimensional result, we find that in three dimensions there is not a general relationship between shell thickness and surface temperature differences.« less

Hansen solubility parameters for polyethylene glycols by inverse gas chromatography.

PubMed

Adamska, Katarzyna; Voelkel, Adam

2006-11-03

Inverse gas chromatography (IGC) has been applied to determine solubility parameter and its components for nonionic surfactants--polyethylene glycols (PEG) of different molecular weight. Flory-Huggins interaction parameter (chi) and solubility parameter (delta(2)) were calculated according to DiPaola-Baranyi and Guillet method from experimentally collected retention data for the series of carefully selected test solutes. The Hansen's three-dimensional solubility parameters concept was applied to determine components (delta(d), delta(p), delta(h)) of corrected solubility parameter (delta(T)). The molecular weight and temperature of measurement influence the solubility parameter data, estimated from the slope, intercept and total solubility parameter. The solubility parameters calculated from the intercept are lower than those calculated from the slope. Temperature and structural dependences of the entopic factor (chi(S)) are presented and discussed.

Temperature dependence of the LO phonon sidebands in free exciton emission of GaN

NASA Astrophysics Data System (ADS)

Xu, S. J.; Li, G. Q.; Xiong, S.-J.; Che, C. M.

2006-04-01

Temperature-dependent radiative recombination of free excitons involving one or two LO phonons in GaN is investigated in detail. It is found that both phonon sidebands possess asymmetric lineshapes and their energy spacings from the zero-phonon line strongly deviate from the characteristic energy of LO phonons as the temperature increases. Furthermore, the deviation rates of one- and two-phonon sidebands are significantly different. Segall-Mahan [Phys. Rev. 171, 935 (1968)] theory, taking the exciton-photon and exciton-phonon interactions into account, is employed to calculate the sidebands of one or two LO phonons for free excitons in a wide temperature range. Excellent agreement between the theory and experiment is achieved by using only one adjustable parameter, which leads to determination of the effective mass of heavy holes (~0.5m0).

Creation of problem-dependent Doppler-broadened cross sections in the KENO Monte Carlo code

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

Hart, Shane W. D.; Celik, Cihangir; Maldonado, G. Ivan

2015-11-06

In this paper, we introduce a quick method for improving the accuracy of Monte Carlo simulations by generating one- and two-dimensional cross sections at a user-defined temperature before performing transport calculations. A finite difference method is used to Doppler-broaden cross sections to the desired temperature, and unit-base interpolation is done to generate the probability distributions for double differential two-dimensional thermal moderator cross sections at any arbitrarily user-defined temperature. The accuracy of these methods is tested using a variety of contrived problems. In addition, various benchmarks at elevated temperatures are modeled, and results are compared with benchmark results. Lastly, the problem-dependentmore » cross sections are observed to produce eigenvalue estimates that are closer to the benchmark results than those without the problem-dependent cross sections.« less

Coherent band excitations in CePd 3: A comparison of neutron scattering and ab initio theory

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

Goremychkin, Eugene A.; Park, Hyowon; Osborn, Raymond

In common with many strongly correlated electron systems, intermediate valence compounds are believed to display a crossover from a high-temperature regime of incoherently fluctuating local moments to a low-temperature regime of coherent hybridized bands. In this work, we show that inelastic neutron scattering measurements of the dynamic magnetic susceptibility of CePd 3 provides a benchmark for ab initio calculations based on dynamical mean field theory. The magnetic response is strongly momentum dependent thanks to the formation of coherent f-electron bands at low temperature, with an amplitude that is strongly enhanced by local particle-hole interactions. Finally, the agreement between experiment andmore » theory shows that we have a robust first-principles understanding of the temperature dependence of f-electron coherence.« less

Charge-transport in tin-iodide perovskite CH3NH3SnI3: origin of high conductivity.

PubMed

Takahashi, Yukari; Obara, Rena; Lin, Zheng-Zhong; Takahashi, Yukihiro; Naito, Toshio; Inabe, Tamotsu; Ishibashi, Shoji; Terakura, Kiyoyuki

2011-05-28

The structural and electrical properties of a metal-halide cubic perovskite, CH(3)NH(3)SnI(3), have been examined. The band structure, obtained using first-principles calculation, reveals a well-defined band gap at the Fermi level. However, the temperature dependence of the single-crystal electrical conductivity shows metallic behavior down to low temperatures. The temperature dependence of the thermoelectric power is also metallic over the whole temperature range, and the large positive value indicates that charge transport occurs with a low concentration of hole carriers. The metallic properties of this as-grown crystal are thus suggested to result from spontaneous hole-doping in the crystallization process, rather than the semi-metal electronic structure. The present study shows that artificial hole doping indeed enhances the conductivity.

Screening and transport in 2D semiconductor systems at low temperatures

PubMed Central

Das Sarma, S.; Hwang, E. H.

2015-01-01

Low temperature carrier transport properties in 2D semiconductor systems can be theoretically well-understood within RPA-Boltzmann theory as being limited by scattering from screened Coulomb disorder arising from random quenched charged impurities in the environment. In this work, we derive a number of analytical formula, supported by realistic numerical calculations, for the relevant density, mobility, and temperature range where 2D transport should manifest strong intrinsic (i.e., arising purely from electronic effects) metallic temperature dependence in different semiconductor materials arising entirely from the 2D screening properties, thus providing an explanation for why the strong temperature dependence of the 2D resistivity can only be observed in high-quality and low-disorder 2D samples and also why some high-quality 2D materials manifest much weaker metallicity than other materials. We also discuss effects of interaction and disorder on the 2D screening properties in this context as well as compare 2D and 3D screening functions to comment why such a strong intrinsic temperature dependence arising from screening cannot occur in 3D metallic carrier transport. Experimentally verifiable predictions are made about the quantitative magnitude of the maximum possible low-temperature metallicity in 2D systems and the scaling behavior of the temperature scale controlling the quantum to classical crossover. PMID:26572738

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.

FORTRAN 77 programs for conductive cooling of dikes with temperature-dependent thermal properties and heat of crystallization

USGS Publications Warehouse

Delaney, P.T.

1988-01-01

Temperature histories obtained from transient heat-conduction theory are applicable to most dikes despite potential complicating effects related to magma flow during emplacement, groundwater circulation, and metamorphic reaction during cooling. Here. machine-independent FORTRAN 77 programs are presented to calculate temperatures in and around dikes as they cool conductively. Analytical solutions can treat thermal-property contrasts between the dike and host rocks, but cannot address the release of magmatic heat of crystallization after the early stages of cooling or the appreciable temperature dependence of thermal conductivity and diffusivity displayed by most rock types. Numerical solutions can incorporate these additional factors. The heat of crystallization can raise the initial temperature at the dike contact, ??c1, about 100??C above that which would be estimated if it were neglected, and can decrease the rate at which the front of solidified magma moves to the dike center by a factor of as much as three. Thermal conductivity and diffusivity of rocks increase with decreasing temperature and, at low temperatures, these properties increase more if the rocks are saturated with water. Models that treat these temperature dependencies yield estimates of ??c1 that are as much as 75??C beneath those which would be predicted if they were neglected. ?? 1988.

Temperature dependence of thermal boundary resistances between multiwalled carbon nanotubes and some typical counterpart materials.

PubMed

Zhang, Guang; Liu, Changhong; Fan, Shoushan

2012-04-24

We directly measured the temperature dependence of thermal boundary resistances (TBRs) between multiwalled carbon nanotubes (MWCNTs) and different materials at elevated temperatures. Using the steady-state heat flow and the noncontacted measurement method, we could conveniently obtain the TBR-temperature relations. Our results indicate that the TBR-temperature relations vary distinctively with different contact materials when heating temperatures change from about 300 to 450 K; that is, the CNT-metal TBRs increase with increasing temperatures, whereas the CNT-insulator TBRs decrease. As a comparison, the TBRs between superaligned MWCNTs were measured and we found that the CNT-CNT TBRs remain basically unchanged as temperatures increase. We also found that the magnitude of TBRs between MWCNTs and different materials could differ from each other significantly. These results suggest that the choice of the right electrode may have an obvious influence on the thermal properties and other properties of the CNT-based devices. From another perspective, in view of some existing theoretical models about TBRs, our results support the validity of the molecular dynamics (MD) simulations in the calculation of CNT-solid TBRs at elevated temperatures.

Are anharmonicity corrections needed for temperature-profile calculations of interiors of terrestrial planets

NASA Astrophysics Data System (ADS)

Anderson, O. L.

1982-07-01

The temperature profile of planetary interiors is an important item of information, because many thermodynamic or geodynamic investigations of a planet's interior require an estimate of the temperature profile. Modeling studies of the thermal history or convective processes focus in detail on the thermal profile of the planet. A description is presented of results which show how the present (or equilibrium) interior temperature profile is related to certain constraints placed on the planet, especially the physical properties of the mantle material. These properties depend upon a priori assumptions of chemical composition. The investigation is mainly concerned with experimental and theoretical data appropriate to mantle minerals, in order to justify the use of a simple equation-of-state for planet interiors. It is found that anharmonicity does not seem to be required for calculations of interior properties of the terrestrial planets.

Quantum instanton calculation of rate constant for CH4 + OH → CH3 + H2O reaction: Torsional anharmonicity and kinetic isotope effect

NASA Astrophysics Data System (ADS)

Wang, Wenji; Zhao, Yi

2012-12-01

Thermal rate constants for the title reaction are calculated by using the quantum instanton approximation within the full dimensional Cartesian coordinates. The results reveal that the quantum effect is remarkable for the reaction at both low and high temperatures, and the obtained rates are in good agreement with experimental measurements at high temperatures. Compared to the harmonic approximation, the torsional anharmonic effect of the internal rotation has a little influence on the rates at low temperatures, however, it enhances the rate by about 20% at 1000 K. In addition, the free energy barriers for the isotopic reactions and the temperature dependence of kinetic isotope effects are also investigated. Generally speaking, for the title reaction, the replacement of OH with OD will reduce the free energy barrier, while substituting D for H (connected to C) will increase the free energy barrier.

Stratification calculations in a heated cryogenic oxygen storage tank at zero gravity

NASA Technical Reports Server (NTRS)

Shuttles, J. T.; Smith, G. L.

1971-01-01

A cylindrical one-dimensional model of the Apollo cyrogenic oxygen storage tank has been developed to study the effect of stratification in the tank. Zero gravity was assumed, and only the thermally induced motions were considered. The governing equations were derived from conservation laws and solved on a digital computer. Realistic thermodynamic and transport properties were used. Calculations were made for a wide range of conditions. The results show the fluid behavior to be dependent on the quantity in the tank or equivalently the bulk fluid temperature. For high quantities (low temperatures) the tank pressure rose rapidly with heat addition, the heater temperature remained low, and significant pressure drop potentials accrued. For low quantities the tank pressure rose more slowly with heat addition and the heater temperature became high. A high degree of stratification resulted for all conditions; however, the stratified region extended appreciably into the tank only for the lowest tank quantity.

Finite-temperature interatomic exchange and magnon softening in Fe overlayers on Ir(001)

NASA Astrophysics Data System (ADS)

Rodrigues, D. C. M.; Szilva, A.; Klautau, A. B.; Bergman, A.; Eriksson, O.; Etz, C.

2016-07-01

We evaluate how thermal effects soften the magnon dispersion in 6 layers of Fe(001) on top of Ir(001). We perform a systematic study considering noncollinear spin arrangement and calculate configuration-dependent exchange parameters Jij n c following the methodology described by Szilva et al. [Phys. Rev. Lett. 111, 127204 (2013)], 10.1103/PhysRevLett.111.127204. In addition, Monte Carlo simulations were performed in order to estimate the noncollinear spin arrangement as a function of temperature. Hence the Jij n c's related to these configurations were calculated and used in an atomistic spin dynamics approach to evaluate the magnon spectra. Our results show good agreement with recent room-temperature measurements, and highlights how thermal effects produce magnon softening in this, and similar, systems.

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.

The Stress-Dependent Activation Parameters for Dislocation Nucleation in Molybdenum Nanoparticles.

PubMed

Chachamovitz, Doron; Mordehai, Dan

2018-03-02

Many specimens at the nanoscale are pristine of dislocations, line defects which are the main carriers of plasticity. As a result, they exhibit extremely high strengths which are dislocation-nucleation controlled. Since nucleation is a thermally activated process, it is essential to quantify the stress-dependent activation parameters for dislocation nucleation in order to study the strength of specimens at the nanoscale and its distribution. In this work, we calculate the strength of Mo nanoparticles in molecular dynamics simulations and we propose a method to extract the activation free-energy barrier for dislocation nucleation from the distribution of the results. We show that by deforming the nanoparticles at a constant strain rate, their strength distribution can be approximated by a normal distribution, from which the activation volumes at different stresses and temperatures are calculated directly. We found that the activation energy dependency on the stress near spontaneous nucleation conditions obeys a power-law with a critical exponent of approximately 3/2, which is in accordance with critical exponents found in other thermally activated processes but never for dislocation nucleation. Additionally, significant activation entropies were calculated. Finally, we generalize the approach to calculate the activation parameters for other driving-force dependent thermally activated processes.

Cabin air temperature of parked vehicles in summer conditions: life-threatening environment for children and pets calculated by a dynamic model

NASA Astrophysics Data System (ADS)

Horak, Johannes; Schmerold, Ivo; Wimmer, Kurt; Schauberger, Günther

2017-10-01

In vehicles that are parked, no ventilation and/or air conditioning takes place. If a vehicle is exposed to direct solar radiation, an immediate temperature rise occurs. The high cabin air temperature can threaten children and animals that are left unattended in vehicles. In the USA, lethal heat strokes cause a mean death rate of 37 children per year. In addition, temperature-sensitive goods (e.g. drugs in ambulances and veterinary vehicles) can be adversely affected by high temperatures. To calculate the rise of the cabin air temperature, a dynamic model was developed that is driven by only three parameters, available at standard meteorological stations: air temperature, global radiation and wind velocity. The transition from the initial temperature to the constant equilibrium temperature depends strongly on the configuration of the vehicle, more specifically on insulation, window area and transmission of the glass, as well as on the meteorological conditions. The comparison of the model with empirical data showed good agreement. The model output can be applied to assess the heat load of children and animals as well as temperature-sensitive goods, which are transported and/or stored in a vehicle.

Vibrational relaxation of a molecule in strong interaction with a reservoir: Nonmonotonic temperature dependence

NASA Astrophysics Data System (ADS)

Kenkre, V. M.; Ierides, A. A.

2018-06-01

This theoretical study of the vibrational relaxation of a molecule in interaction with a reservoir uncovers a noteworthy temperature (T) dependence of the time evolution of the relaxation. Its rate increases with T in one interval but decreases in another. The feature arises not for a weak molecule-reservoir interaction but only for coupling strong enough to require polaronic dressing transformations. Our treatment, based on a recent generalization of the well-known Montroll-Shuler equation for relaxation and an explicit calculation of bath correlations from the microscopically specified Hamiltonian, could provide an alternative explanation of an "inverted" T-dependence of relaxation in an experimental report by Fayer and collaborators on W(CO)6 dissolved in CHCl3.

Kinetic Network Study of the Diversity and Temperature Dependence of Trp-Cage Folding Pathways: Combining Transition Path Theory with Stochastic Simulations

PubMed Central

Zheng, Weihua; Gallicchio, Emilio; Deng, Nanjie; Andrec, Michael; Levy, Ronald M.

2011-01-01

We present a new approach to study a multitude of folding pathways and different folding mechanisms for the 20-residue mini-protein Trp-Cage using the combined power of replica exchange molecular dynamics (REMD) simulations for conformational sampling, Transition Path Theory (TPT) for constructing folding pathways and stochastic simulations for sampling the pathways in a high dimensional structure space. REMD simulations of Trp-Cage with 16 replicas at temperatures between 270K and 566K are carried out with an all-atom force field (OPLSAA) and an implicit solvent model (AGBNP). The conformations sampled from all temperatures are collected. They form a discretized state space that can be used to model the folding process. The equilibrium population for each state at a target temperature can be calculated using the Weighted-Histogram-Analysis Method (WHAM). By connecting states with similar structures and creating edges satisfying detailed balance conditions, we construct a kinetic network that preserves the equilibrium population distribution of the state space. After defining the folded and unfolded macrostates, committor probabilities (Pfold) are calculated by solving a set of linear equations for each node in the network and pathways are extracted together with their fluxes using the TPT algorithm. By clustering the pathways into folding “tubes”, a more physically meaningful picture of the diversity of folding routes emerges. Stochastic simulations are carried out on the network and a procedure is developed to project sampled trajectories onto the folding tubes. The fluxes through the folding tubes calculated from the stochastic trajectories are in good agreement with the corresponding values obtained from the TPT analysis. The temperature dependence of the ensemble of Trp-Cage folding pathways is investigated. Above the folding temperature, a large number of diverse folding pathways with comparable fluxes flood the energy landscape. At low temperature, however, the folding transition is dominated by only a few localized pathways. PMID:21254767

Kinetic network study of the diversity and temperature dependence of Trp-Cage folding pathways: combining transition path theory with stochastic simulations.

PubMed

Zheng, Weihua; Gallicchio, Emilio; Deng, Nanjie; Andrec, Michael; Levy, Ronald M

2011-02-17

We present a new approach to study a multitude of folding pathways and different folding mechanisms for the 20-residue mini-protein Trp-Cage using the combined power of replica exchange molecular dynamics (REMD) simulations for conformational sampling, transition path theory (TPT) for constructing folding pathways, and stochastic simulations for sampling the pathways in a high dimensional structure space. REMD simulations of Trp-Cage with 16 replicas at temperatures between 270 and 566 K are carried out with an all-atom force field (OPLSAA) and an implicit solvent model (AGBNP). The conformations sampled from all temperatures are collected. They form a discretized state space that can be used to model the folding process. The equilibrium population for each state at a target temperature can be calculated using the weighted-histogram-analysis method (WHAM). By connecting states with similar structures and creating edges satisfying detailed balance conditions, we construct a kinetic network that preserves the equilibrium population distribution of the state space. After defining the folded and unfolded macrostates, committor probabilities (P(fold)) are calculated by solving a set of linear equations for each node in the network and pathways are extracted together with their fluxes using the TPT algorithm. By clustering the pathways into folding "tubes", a more physically meaningful picture of the diversity of folding routes emerges. Stochastic simulations are carried out on the network, and a procedure is developed to project sampled trajectories onto the folding tubes. The fluxes through the folding tubes calculated from the stochastic trajectories are in good agreement with the corresponding values obtained from the TPT analysis. The temperature dependence of the ensemble of Trp-Cage folding pathways is investigated. Above the folding temperature, a large number of diverse folding pathways with comparable fluxes flood the energy landscape. At low temperature, however, the folding transition is dominated by only a few localized pathways.

Photoelectric peculiarities and theoretical analysis of properties of thin semiconductor PbS films prepared by new spray method

NASA Astrophysics Data System (ADS)

Alyoshin, Alexey N.; Burlak, Alexander V.; Pasternak, Valeriy A.; Tyurin, Alexander V.

1997-08-01

PbS-based optical sensors are sensitive in the IR-region of the spectra and are important for a lot of applications in optoelectronic field. Photoelectric properties of thin polycrystal PbS films prepared by a new spray method have ben investigated. This method allows of a smooth change in the dosage of oxidant concentration in the initial solutions, which influences the parameters and characteristics of produced samples. Large scale temperature dependencies of dark and photo currents, volt-watt and volt- ampere characteristics, electron beam microscopy of films surface were investigated. A very low value of relaxation time of photoexcitation is the characteristic property of the prepared films. Volt-ampere characteristics of the dark current are superlinear at high voltage, and, in case of photo current, have a section of the negative differential conductivity. Calculated are the reduced chemical potentials for holes and electrons and its concentrations n, p and degeneration criteria (eta) i for a row of temperatures: 4.2K, 77 K, 300 K. It was shown, that a hole gas is degenerated at low temperatures and particularly degenerated at room temperatures. Suggested is a model that explains experimental results by means of a concept of degeneration areas in 'noes' of inverse channels net and tunneling of minor carriers through oxidant barriers on crystallite borders. Furthermore, a diffusion length 1 and a transparency D for oxidant interlayers were calculated for different temperatures in accordance with barrier model. The tunnel component of dark current as a function of the supplied voltage was calculated theoretically. Analytical dependencies correlate well with experimental results.

Effective model with strong Kitaev interactions for α -RuCl3

NASA Astrophysics Data System (ADS)

Suzuki, Takafumi; Suga, Sei-ichiro

2018-04-01

We use an exact numerical diagonalization method to calculate the dynamical spin structure factors of three ab initio models and one ab initio guided model for a honeycomb-lattice magnet α -RuCl3 . We also use thermal pure quantum states to calculate the temperature dependence of the heat capacity, the nearest-neighbor spin-spin correlation function, and the static spin structure factor. From the results obtained from these four effective models, we find that, even when the magnetic order is stabilized at low temperature, the intensity at the Γ point in the dynamical spin structure factors increases with increasing nearest-neighbor spin correlation. In addition, we find that the four models fail to explain heat-capacity measurements whereas two of the four models succeed in explaining inelastic-neutron-scattering experiments. In the four models, when temperature decreases, the heat capacity shows a prominent peak at a high temperature where the nearest-neighbor spin-spin correlation function increases. However, the peak temperature in heat capacity is too low in comparison with that observed experimentally. To address these discrepancies, we propose an effective model that includes strong ferromagnetic Kitaev coupling, and we show that this model quantitatively reproduces both inelastic-neutron-scattering experiments and heat-capacity measurements. To further examine the adequacy of the proposed model, we calculate the field dependence of the polarized terahertz spectra, which reproduces the experimental results: the spin-gapped excitation survives up to an onset field where the magnetic order disappears and the response in the high-field region is almost linear. Based on these numerical results, we argue that the low-energy magnetic excitation in α -RuCl3 is mainly characterized by interactions such as off-diagonal interactions and weak Heisenberg interactions between nearest-neighbor pairs, rather than by the strong Kitaev interactions.

Wide bandgap BaSnO3 films with room temperature conductivity exceeding 104 S cm−1

PubMed Central

Prakash, Abhinav; Xu, Peng; Faghaninia, Alireza; Shukla, Sudhanshu; Ager, Joel W.; Lo, Cynthia S.; Jalan, Bharat

2017-01-01

Wide bandgap perovskite oxides with high room temperature conductivities and structural compatibility with a diverse family of organic/inorganic perovskite materials are of significant interest as transparent conductors and as active components in power electronics. Such materials must also possess high room temperature mobility to minimize power consumption and to enable high-frequency applications. Here, we report n-type BaSnO3 films grown using hybrid molecular beam epitaxy with room temperature conductivity exceeding 104 S cm−1. Significantly, these films show room temperature mobilities up to 120 cm2 V−1 s−1 even at carrier concentrations above 3 × 1020 cm−3 together with a wide bandgap (3 eV). We examine the mobility-limiting scattering mechanisms by calculating temperature-dependent mobility, and Seebeck coefficient using the Boltzmann transport framework and ab-initio calculations. These results place perovskite oxide semiconductors for the first time on par with the highly successful III–N system, thereby bringing all-transparent, high-power oxide electronics operating at room temperature a step closer to reality. PMID:28474675

Wide bandgap BaSnO 3 films with room temperature conductivity exceeding 10 4 S cm -1

DOE PAGES

Prakash, Abhinav; Xu, Peng; Faghaninia, Alireza; ...

2017-05-05

Wide bandgap perovskite oxides with high room temperature conductivities and structural compatibility with a diverse family of organic/inorganic perovskite materials are of sign ificant interest as transparent conductors and as active components in power electronics. Such materials must also possess high room temperature mobility to minimize power consumption and to enable high-frequency applications. Here, we report n-type BaSnO 3 films grown using hybrid molecular beam epitaxy with room temperature conductivity exceeding 10 4 S cm -1 . Significantly, these films show room temperature mobilities up to 120 cm 2 V -1 s -1 even at carrier concentrations abovemore » 3 × 10 20 cm -3 together with a wide bandgap (3 eV). We examine the mobility-limiting scattering mechanisms by calculating temperature-dependent mobility, and Seebeck coefficient using the Boltzmann transport framework and ab-initio calculations. These results place perovskite oxide semiconductors for the first time on par with the highly successful III-N system, thereby bringing all-transparent, high-power oxide electronics operating at room temperature a step closer to reality.« less

Rotational CARS application to simultaneous and multiple-point temperature and concentration determination in a turbulent flow

NASA Technical Reports Server (NTRS)

Snow, J. B.; Murphy, D. V.; Chang, R. K.

1983-01-01

Coherent anti-Stokes Raman scattering (CARS) from the pure rotational Raman lines of N2 is employed to measure the instantaneous (approximately 10 ns) rotational temperature of N2 gas at room temperature and below with good spatial resolution (0.2 x 0.2 x 3.0 cu mm). A broad bandwidth dye laser is used to obtain the entire rotational spectrum from a single laser pulse; the CARS signal is then dispersed by a spectrograph and recorded on an optical multichannel analyzer. A best fit temperature is found in several seconds with the aid of a computer for each experimental spectrum by a least squares comparison with calculated spectra. The model used to calculate the theoretical spectra incorporates the temperature and pressure dependence of the pressure-broadened rotational Raman lines, includes the nonresonant background susceptibility, and assumes that the pump laser has a finite linewidth. Temperatures are fit to experimental spectra recorded over the temperature range of 135 to 296 K, and over the pressure range of .13 to 15.3 atm.

Developing a diagnostic tool for measuring maximum effective temperature within high pressure electrodeless discharges

NASA Astrophysics Data System (ADS)

Whiting, Michael; Preston, Barry; Mucklejohn, Stuart; Santos, Monica; Lister, Graeme

2016-09-01

Here we present an investigation into the feasibility of creating a diagnostic tool for obtaining maximum arc temperature measurements within a high pressure electrodeless discharge; utilizing integrating sphere measurements of optically thin lines emitted from mercury atoms within commercially available high pressure mercury lamp arc tubes. The optically thin lines chosen were 577 nm and 1014 nm from a 250 W high pressure mercury lamp operated at various powers. The effective temperature could be calculated by considering the relative intensities of the two optically thin lines and comparison with the theoretical ratio of the temperature dependent power emitted from the lines derived from the atomic spectral data provided by NIST. The calculations gave effective arc temperatures of 5755, 5804 and 5820 K at 200, 225, 250 W respectively. This method was subsequently used as a basis for determining maximum effective arc temperature within microwave-driven electrodeless discharge capsules, with varying mercury content of 6.07, 9.4 and 12.95 mg within 1 × 10-6 m3 giving maximum effective temperatures of 5163, 4768 and 4715 K respectively at 240 W.

Femtosecond Raman-Induced Kerr Effect Study of Temperature-Dependent Intermolecular Dynamics in Imidazolium-Based Ionic Liquids: Effects of Anion Species and Cation Alkyl Groups.

PubMed

Kakinuma, Shohei; Ishida, Tateki; Shirota, Hideaki

2017-01-12

The temperature dependence of the intermolecular vibrational dynamics in imidazolium-based ionic liquids (ILs) with 10 different anions was studied by femtosecond Raman-induced Kerr effect spectroscopy. For all ILs investigated in this study, the intensity in the low-frequency region below 50 cm -1 increases, and the spectral density in the high-frequency region above 80 cm -1 decreases (and shows a redshift) with increasing temperature. The first phenomenon would be attributed to the activation of the translational vibrational motions, whereas the second one is ascribed to the slowing librational motion of the imidazolium ring with increasing temperature. Calculated spectra of the density of states for the intermolecular vibrations of 1-butyl-3-methylimidazolium hexafluorophosphate, which is one of the experiment samples studied here, obtained by molecular dynamics simulation agreed well with the experimental results and confirmed the spectral assignments. When we compared the difference spectra between spectra measured at various temperatures and the spectrum measured at 293 K, a clear difference was found in the ∼50 cm -1 region of the Kerr spectra of 1-butyl-3-methylimidazolium thiocyanate and 1-butyl-3-methylimidazolium dicyanamide from those of the other ILs. The difference might have originated from the librational motions of the corresponding anions. We also compared the temperature-dependent Kerr spectra of hexafluorophosphate salts of 1-butyl-3-methylimidazolium, 1-hexyl-3-methylimidazolium, and 1-heptyl-3-methylimidazolium cations. These ILs showed a similar temperature dependence, which was not affected by the alkyl group length. The temperature-dependent viscosities and glass transition temperatures of the ILs were also estimated to determine their fragilities.

Characterization of Full Set Material Constants and Their Temperature Dependence for Piezoelectric Materials Using Resonant Ultrasound Spectroscopy

PubMed Central

Tang, Liguo; Cao, Wenwu

2016-01-01

During the operation of high power electromechanical devices, a temperature rise is unavoidable due to mechanical and electrical losses, causing the degradation of device performance. In order to evaluate such degradations using computer simulations, full matrix material properties at elevated temperatures are needed as inputs. It is extremely difficult to measure such data for ferroelectric materials due to their strong anisotropic nature and property variation among samples of different geometries. Because the degree of depolarization is boundary condition dependent, data obtained by the IEEE (Institute of Electrical and Electronics Engineers) impedance resonance technique, which requires several samples with drastically different geometries, usually lack self-consistency. The resonant ultrasound spectroscopy (RUS) technique allows the full set material constants to be measured using only one sample, which can eliminate errors caused by sample to sample variation. A detailed RUS procedure is demonstrated here using a lead zirconate titanate (PZT-4) piezoceramic sample. In the example, the complete set of material constants was measured from room temperature to 120 °C. Measured free dielectric constants and  were compared with calculated ones based on the measured full set data, and piezoelectric constants d15 and d33 were also calculated using different formulas. Excellent agreement was found in the entire range of temperatures, which confirmed the self-consistency of the data set obtained by the RUS. PMID:27168336

Room temperature ammonia and VOC sensing properties of CuO nanorods

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

Bhuvaneshwari, S.; Gopalakrishnan, N., E-mail: ngk@nitt.edu

Here, we report a NH{sub 3} and Volatile Organic Compounds (VOCs) sensing prototype of CuO nanorods with peculiar sensing characteristics at room temperature. High quality polycrystalline nanorods were synthesized by a low temperature hydrothermal method. The rods are well oriented with an aspect ratio of 5.71. Luminescence spectrum of CuO nanorods exhibited a strong UV-emission around 415 nm (2.98 eV) which arises from the electron-hole recombination phenomenon. The absence of further deep level emissions establishes the lack of defects such as oxygen vacancies and Cu interstitials. At room temperature, the sensor response was recorded over a range of gas concentrations frommore » 100-600 ppm of ammonia, ethanol and methanol. The sensor response showed power law dependence with the gas concentration. This low temperature sensing can be validated by the lower value of calculated activation energy of 1.65 eV observed from the temperature dependent conductivity measurement.« less

Prediction of surface tension of HFD-like fluids using the Fowler’s approximation

NASA Astrophysics Data System (ADS)

Goharshadi, Elaheh K.; Abbaspour, Mohsen

2006-09-01

The Fowler's expression for calculation of the reduced surface tension has been used for simple fluids using the Hartree-Fock Dispersion (HFD)-like potential (HFD-like fluids) obtained from the inversion of the viscosity collision integrals at zero pressure. In order to obtain the RDFs values needed for calculation of the surface tension, we have performed the MD simulation at different temperatures and densities and then fitted with an expression and compared the resulting RDFs with the experiment. Our results are in excellent accordance with experimental values when the vapor density has been considered, especially at high temperatures. We have also calculated the surface tension using a RDF's expression based on the Lennard-Jones (LJ) potential which was in good agreement with the molecular dynamics simulations. In this work, we have shown that our results based on HFD-like potential can describe the temperature dependence of the surface tension superior than that of LJ potential.

Impact Of The Pulse Width Modulation On The Temperature Distribution In The Armature Of A Solenoid Valve

NASA Astrophysics Data System (ADS)

Goraj, R.

2015-12-01

In order to estimate the inductive power set in the armature of the high-speed solenoid valve (HSV) during the open loop control (OLC) using pulse width modulation (PWM) an analytical explicit formula has been derived. The simplifications taken both in the geometry and in the physical behavior of the HSV were described. The inductive power was calculated for different boundary conditions and shown as a function of the frequency of the coil current. The power set in the armature was used as an input to the thermal calculation. The thermal calculation had an objective to estimate the time dependent temperature distribution in the armature of the HSV. All the derivation steps were presented and the influence of different boundary conditions was shown and discussed. The increase of the temperature during the heating with inductive power has been evaluated both in the core and on the side surface of the HSV.

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

Trap densities and transport properties of pentacene metal-oxide-semiconductor transistors: II—Numerical modeling of dc characteristics

NASA Astrophysics Data System (ADS)

Basile, A. F.; Kyndiah, A.; Biscarini, F.; Fraboni, B.

2014-06-01

A numerical procedure to calculate the drain-current (ID) vs. gate-voltage (VG) characteristics from numerical solutions of the Poisson equation for organic Thin-Film Transistors (TFTs) is presented. Polaron transport is modeled as two-dimensional charge transport in a semiconductor having free-carrier density of states proportional to the density of molecules and traps with energy equal to the polaron-hopping barrier. The simulated ID-VG curves are proportional to the product of the density of free carriers, calculated as a function of VG, and the intrinsic mobility, assumed to be a constant independent of temperature. The presence of traps in the oxide was also taken into account in the model, which was applied to a TFT made with six monolayers of pentacene grown on an oxide substrate. The polaron-hopping barrier determines the temperature dependence of the simulated ID-VG curves, trapping in the oxide is responsible for current reduction at high bias and the slope of the characteristics near threshold is related to the metal-semiconductor work-function difference. The values of the model parameters yielding the best match between calculations and experiments are consistent with previous experimental results and theoretical predictions. Therefore, this model enables to extract both physical and technological properties of thin-film devices from the temperature-dependent dc characteristics.

Enhancement of Exciton Emission from Multilayer MoS2 at High Temperatures: Intervalley Transfer versus Interlayer Decoupling.

PubMed

Li, Yuanzheng; Xu, Haiyang; Liu, Weizhen; Yang, Guochun; Shi, Jia; Liu, Zheng; Liu, Xinfeng; Wang, Zhongqiang; Tang, Qingxin; Liu, Yichun

2017-05-01

It is very important to obtain a deeper understand of the carrier dynamics for indirect-bandgap multilayer MoS 2 and to make further improvements to the luminescence efficiency. Herein, an anomalous luminescence behavior of multilayer MoS 2 is reported, and its exciton emission is significantly enhanced at high temperatures. Temperature-dependent Raman studies and electronic structure calculations reveal that this experimental observation cannot be fully explained by a common mechanism of thermal-expansion-induced interlayer decoupling. Instead, a new model involving the intervalley transfer of thermally activated carriers from Λ/Γ point to K point is proposed to understand the high-temperature luminescence enhancement of multilayer MoS 2 . Steady-state and transient-state fluorescence measurements show that both the lifetime and intensity of the exciton emission increase relatively to increasing temperature. These two experimental evidences, as well as a calculation of carrier population, provide strong support for the proposed model. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Temperature dependence of regioselectivity in nucleophilic photosubstitution of 4-nitroanisole. The activation energy criterion for regioselectivity.

PubMed

Wubbels, Gene G; Danial, Hanan; Policarpio, Danielle

2010-11-19

Photosubstitution of the nitro group vs the methoxy group of triplet 4-nitroanisole by hydroxide ion in water leads to product yields of about 80% 4-methoxyphenol and 20% 4-nitrophenol. The ratio depends slightly on temperature from 3 to 73 °C. The slight temperature variation in the yield ratio is reproduced almost perfectly with a simple Arrhenius model for a mechanism involving bonding of hydroxide ion with the triplet state of 4-nitroanisole. The competing transition states have activation energies of 2.2 and 2.6 kcal/mol, respectively. Correct prediction of regioselectivity can be done for this case by quantum chemical calculation of the competing triplet transition-state energies, or those of the corresponding triplet σ-complexes. Other models for aromatic photosubstitution regioselectivity in mechanisms of the S(N)2Ar* type, such as those based on calculated electron densities, HOMO/LUMO coefficients, or energy gap sizes, are discussed and shown to be inferior to the relative activation energies model. The photoreaction in alcohol solvents, claimed by others to generate the same products as in water and to have an exceedingly large variation of the product ratio with temperature, may reflect chemical changes other than those reported.

Frustration of square cupola in Sr(TiO)Cu4(PO4)4

NASA Astrophysics Data System (ADS)

Islam, S. S.; Ranjith, K. M.; Baenitz, M.; Skourski, Y.; Tsirlin, A. A.; Nath, R.

2018-05-01

The structural and magnetic properties of the square-cupola antiferromagnet Sr (TiO ) Cu4(PO4)4 are investigated via x-ray diffraction, magnetization, heat capacity, and 31P nuclear magnetic resonance experiments on polycrystalline samples, as well as density-functional band-structure calculations. The temperature-dependent unit-cell volume could be described well using the Debye approximation with a Debye temperature of θD≃ 550 K. Magnetic response reveals a pronounced two-dimensionality with a magnetic long-range order below TN≃6.2 K. High-field magnetization exhibits a kink at about 1 /3 of the saturation magnetization. Asymmetric 31P NMR spectra clearly suggest strong in-plane anisotropy in the magnetic susceptibility, as anticipated from the crystal structure. From the 31P NMR shift versus bulk susceptibility plot, the isotropic and axial parts of the hyperfine coupling between the 31P nuclei and the Cu2 + spins are calculated to be Ahfiso≃6539 and Ahfax≃952 Oe/μB, respectively. The low-temperature and low-field 31P NMR spectra indicate a commensurate antiferromagnetic ordering. The frustrated nature of the compound is inferred from the temperature-dependent 31P NMR spin-lattice relaxation rate and confirmed by our microscopic analysis, which reveals strong frustration of the square cupola by next-nearest-neighbor exchange couplings.

Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling.

PubMed

Kepaptsoglou, Demie; Baran, Jakub D; Azough, Feridoon; Ekren, Dursun; Srivastava, Deepanshu; Molinari, Marco; Parker, Stephen C; Ramasse, Quentin M; Freer, Robert

2018-01-02

A combination of experimental and computational techniques has been employed to explore the crystal structure and thermoelectric properties of A-site-deficient perovskite La 1/3 NbO 3 ceramics. Crystallographic data from X-ray and electron diffraction confirmed that the room temperature structure is orthorhombic with Cmmm as a space group. Atomically resolved imaging and analysis showed that there are two distinct A sites: one is occupied with La and vacancies, and the second site is fully unoccupied. The diffuse superstructure reflections observed through diffraction techniques are shown to originate from La vacancy ordering. La 1/3 NbO 3 ceramics sintered in air showed promising high-temperature thermoelectric properties with a high Seebeck coefficient of S 1 = -650 to -700 μV/K and a low and temperature-stable thermal conductivity of k = 2-2.2 W/m·K in the temperature range of 300-1000 K. First-principles electronic structure calculations are used to link the temperature dependence of the Seebeck coefficient measured experimentally to the evolution of the density of states with temperature and indicate possible avenues for further optimization through electron doping and control of the A-site occupancies. Moreover, lattice thermal conductivity calculations give insights into the dependence of the thermal conductivity on specific crystallographic directions of the material, which could be exploited via nanostructuring to create high-efficiency compound thermoelectrics.

Thomson scattering diagnostics of thermal plasmas: Laser heating of electrons and the existence of local thermodynamic equilibrium.

PubMed

Murphy, A B

2004-01-01

A number of assessments of electron temperatures in atmospheric-pressure arc plasmas using Thomson scattering of laser light have recently been published. However, in this method, the electron temperature is perturbed due to strong heating of the electrons by the incident laser beam. This heating was taken into account by measuring the electron temperature as a function of the laser pulse energy, and linearly extrapolating the results to zero pulse energy to obtain an unperturbed electron temperature. In the present paper, calculations show that the laser heating process has a highly nonlinear dependence on laser power, and that the usual linear extrapolation leads to an overestimate of the electron temperature, typically by 5000 K. The nonlinearity occurs due to the strong dependence on electron temperature of the absorption of laser energy and of the collisional and radiative cooling of the heated electrons. There are further problems in deriving accurate electron temperatures from laser scattering due to necessary averages that have to be made over the duration of the laser pulse and over the finite volume from which laser light is scattered. These problems are particularly acute in measurements in which the laser beam is defocused in order to minimize laser heating; this can lead to the derivation of electron temperatures that are significantly greater than those existing anywhere in the scattering volume. It was concluded from the earlier Thomson scattering measurements that there were significant deviations from equilibrium between the electron and heavy-particle temperatures at the center of arc plasmas of industrial interest. The present calculations indicate that such deviations are only of the order of 1000 K in 20 000 K, so that the usual approximation that arc plasmas are approximately in local thermodynamic equilibrium still applies.

Experiment research of the temperature characteristics of transmissive silica waveguide ring resonator

NASA Astrophysics Data System (ADS)

Liu, Huilan; Yang, Jupeng; Feng, Lishuang; Wang, Qiwei

2016-01-01

The temperature-dependent polarization error occurred in the silica waveguide ring resonator (WRR) is a major factor that limits the long-term performance of resonator integrated optic gyro (RIOG). In this paper, the temperature characteristics of transmissive silica WRR are successfully measured using the experiment system and analyzed in detail by us. According to the experiment results, we accurately calculate the temperature-induced refractive index and birefringence variation coefficient of silica waveguide, and we have found that the interference dip and peak of resonance curves will appear alternatively in the period of temperature fluctuation, which had not be shown before.

Temperature Dependence of Mineral Solubility in Water. Part 3. Alkaline and Alkaline Earth Sulfates

NASA Astrophysics Data System (ADS)

Krumgalz, B. S.

2018-06-01

The databases of alkaline and alkaline earth sulfate solubilities in water at various temperatures were created using experimental data from the publications over about the last two centuries. Statistical critical evaluation of the created databases was produced since there were enough independent data sources to justify such evaluation. The reliable experimental data were adequately described by polynomial expressions over various temperature ranges. Using the Pitzer approach for ionic activity and osmotic coefficients, the thermodynamic solubility products for the discussed minerals have been calculated at various temperatures and represented by polynomial expressions.

Temperature Dependence of Mineral Solubility in Water. Part 2. Alkaline and Alkaline Earth Bromides

NASA Astrophysics Data System (ADS)

Krumgalz, B. S.

2018-03-01

Databases of alkaline and alkaline earth bromide solubilities in water at various temperatures were created using experimental data from publications over about the last two centuries. Statistical critical evaluation of the created databases was produced since there were enough independent data sources to justify such evaluation. The reliable experimental data were adequately described by polynomial expressions over various temperature ranges. Using the Pitzer approach for ionic activity and osmotic coefficients, the thermodynamic solubility products for the discussed bromide minerals have been calculated at various temperature intervals and also represented by polynomial expressions.

Voltage Quench Dynamics of a Kondo System.

PubMed

Antipov, Andrey E; Dong, Qiaoyuan; Gull, Emanuel

2016-01-22

We examine the dynamics of a correlated quantum dot in the mixed valence regime. We perform numerically exact calculations of the current after a quantum quench from equilibrium by rapidly applying a bias voltage in a wide range of initial temperatures. The current exhibits short equilibration times and saturates upon the decrease of temperature at all times, indicating Kondo behavior both in the transient regime and in the steady state. The time-dependent current saturation temperature connects the equilibrium Kondo temperature to a substantially increased value at voltages outside of the linear response. These signatures are directly observable by experiments in the time domain.

A new method for the estimation of high temperature radiant heat emittance by means of aero-acoustic levitation

NASA Astrophysics Data System (ADS)

Greffrath, Fabian; Prieler, Robert; Telle, Rainer

2014-11-01

A new method for the experimental estimation of radiant heat emittance at high temperatures has been developed which involves aero-acoustic levitation of samples, laser heating and contactless temperature measurement. Radiant heat emittance values are determined from the time dependent development of the sample temperature which requires analysis of both the radiant and convective heat transfer towards the surroundings by means of fluid dynamics calculations. First results for the emittance of a corundum sample obtained with this method are presented in this article and found in good agreement with literature values.

Theoretical estimation of equilibrium sulfur isotope fractionations among aqueous sulfite species: Implications for isotope models of microbial sulfate reduction

NASA Astrophysics Data System (ADS)

Eldridge, D. L.; Farquhar, J.; Guo, W.

2015-12-01

Sulfite (sensu lato), an intermediate in a variety sulfur redox processes, plays a particularly important role in microbial sulfate reduction. It exists intracellularly as multiple species between sets of enzymatic reactions that transform sulfate to sulfide, with the exact speciation depending on pH, T, and ionic strength. However, the complex speciation of sulfite is ignored in current isotope partitioning models of microbial sulfate reduction and simplified solely to the pyramidal SO32- (sulfite sensu stricto), due to a lack of appropriate constraints. We theoretically estimated the equilibrium sulfur isotope fractionations (33S/32S, 34S/32S, 36S/32S) among all documented sulfite species in aqueous solution, including sulfite (SO32-), bisulfite isomers and dimers ((HS)O3-, (HO)SO2-, S2O52-), and SO2(aq), through first principles quantum mechanical calculations. The calculations were performed at B3LYP/6-31+G(d,p) level using cluster models with 30-40 water molecules surrounding the solute. Our calculated equilibrium fractionation factors compare well to the available experimental constraints and suggest that the minor and often-ignored tetrahedral (HS)O3- isomer of bisulfite strongly influences isotope partitioning behavior in the sulfite system under most environmentally relevant conditions, particularly fractionation magnitudes and unusual temperature dependence. For example, we predict that sulfur isotope fractionation between sulfite and bulk bisulfite in solution should have an apparent inverse temperature dependence due to the influence of (HS)O3- and its increased stability at higher temperatures. Our findings highlight the need to appropriately account for speciation/isomerization of sulfur species in sulfur isotope studies. We will also present similar calculation results of other aqueous sulfur compounds (e.g., H2S/HS-, SO42-, S2O32-, S3O62-, and poorly documented SO22- species), and discuss the implication of our results for microbial sulfate reduction models and other sulfur-redox processes in nature.

Calculating the trap density of states in organic field-effect transistors from experiment: A comparison of different methods

NASA Astrophysics Data System (ADS)

Kalb, Wolfgang L.; Batlogg, Bertram

2010-01-01

The spectral density of localized states in the band gap of pentacene (trap DOS) was determined with a pentacene-based thin-film transistor from measurements of the temperature dependence and gate-voltage dependence of the contact-corrected field-effect conductivity. Several analytical methods to calculate the trap DOS from the measured data were used to clarify, if the different methods lead to comparable results. We also used computer simulations to further test the results from the analytical methods. Most methods predict a trap DOS close to the valence-band edge that can be very well approximated by a single exponential function with a slope in the range of 50-60 meV and a trap density at the valence-band edge of ≈2×1021eV-1cm-3 . Interestingly, the trap DOS is always slightly steeper than exponential. An important finding is that the choice of the method to calculate the trap DOS from the measured data can have a considerable effect on the final result. We identify two specific simplifying assumptions that lead to significant errors in the trap DOS. The temperature dependence of the band mobility should generally not be neglected. Moreover, the assumption of a constant effective accumulation-layer thickness leads to a significant underestimation of the slope of the trap DOS.

Graphitic carbon nanospheres: A Raman spectroscopic investigation of thermal conductivity and morphological evolution by pulsed laser irradiation

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

Agarwal, Radhe; Sahoo, Satyaprakash, E-mail: satya504@gmail.com, E-mail: rkatiyar@hpcf.upr.edu; Chitturi, Venkateswara Rao

2015-12-07

Graphitic carbon nanospheres (GCNSs) were prepared by a unique acidic treatment of multi-walled nanotubes. Spherical morphology with a narrow size distribution was confirmed by transmission electron microscopy studies. The room temperature Raman spectra showed a clear signature of D- and G-peaks at around 1350 and 1591 cm{sup −1}, respectively. Temperature dependent Raman scattering measurements were performed to understand the phonon dynamics and first order temperature coefficients related to the D- and G-peaks. The temperature dependent Raman spectra in a range of 83–473 K were analysed, where the D-peak was observed to show a red-shift with increasing temperature. The relative intensity ratio ofmore » D- to G-peaks also showed a significant rise with increasing temperature. Such a temperature dependent behaviour can be attributed to lengthening of the C-C bond due to thermal expansion in material. The estimated value of the thermal conductivity of GCNSs ∼0.97 W m{sup −1} K{sup −1} was calculated using Raman spectroscopy. In addition, the effect of pulsed laser treatment on the GCNSs was demonstrated by analyzing the Raman spectra of post irradiated samples.« less

Dynamical mean-field theoretical approach to explore the temperature-dependent magnetization in Ta-doped TiO2

NASA Astrophysics Data System (ADS)

Majidi, M. A.; Umar, A. S.; Rusydi, A.

2017-04-01

TiO2 has, in recent years, become a hot subject as it holds a promise for spintronic application. Recent experimental study on anatase Ti1-x Ta x O2 (x ~ 0.05) thin films shows that the system changes from non-magnetic to ferromagnetic due to Ti vacancies that are formed when a small percentage of Ti atoms are substituted by Ta. Motivated by those results that reveal the ferromagnetic phase at room temperature, we conduct a theoretical study on the temperature-dependent magnetization and the Currie temperature of that system. We hypothesize that when several Ti vacancies are formed in the system, each of them induces a local magnetic moment, then such moments couple each other through Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction, forming a ferromagnetic order. To study the temperature dependence of the magnetization and predict the Curie temperature, we construct a tight-binding based Hamiltonian for this system and use the method of dynamical mean-field theory to perform calculations for various temperatures. Our work is still preliminary. The model and method may need further improvement to be consistent with known existing facts. We present our preliminary results to show how the present model works.

On the temperature dependence of H-U{sub iso} in the riding hydrogen model

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

Lübben, Jens; Volkmann, Christian; Grabowsky, Simon

The temperature dependence of hydrogen U{sub iso} and parent U{sub eq} in the riding hydrogen model is investigated by neutron diffraction, aspherical-atom refinements and QM/MM and MO/MO cluster calculations. Fixed values of 1.2 or 1.5 appear to be underestimated, especially at temperatures below 100 K. The temperature dependence of H-U{sub iso} in N-acetyl-l-4-hydroxyproline monohydrate is investigated. Imposing a constant temperature-independent multiplier of 1.2 or 1.5 for the riding hydrogen model is found to be inaccurate, and severely underestimates H-U{sub iso} below 100 K. Neutron diffraction data at temperatures of 9, 150, 200 and 250 K provide benchmark results for thismore » study. X-ray diffraction data to high resolution, collected at temperatures of 9, 30, 50, 75, 100, 150, 200 and 250 K (synchrotron and home source), reproduce neutron results only when evaluated by aspherical-atom refinement models, since these take into account bonding and lone-pair electron density; both invariom and Hirshfeld-atom refinement models enable a more precise determination of the magnitude of H-atom displacements than independent-atom model refinements. Experimental efforts are complemented by computing displacement parameters following the TLS+ONIOM approach. A satisfactory agreement between all approaches is found.« less

From blood oxygenation level dependent (BOLD) signals to brain temperature maps.

PubMed

Sotero, Roberto C; Iturria-Medina, Yasser

2011-11-01

A theoretical framework is presented for converting Blood Oxygenation Level Dependent (BOLD) images to brain temperature maps, based on the idea that disproportional local changes in cerebral blood flow (CBF) as compared with cerebral metabolic rate of oxygen consumption (CMRO₂) during functional brain activity, lead to both brain temperature changes and the BOLD effect. Using an oxygen limitation model and a BOLD signal model, we obtain a transcendental equation relating CBF and CMRO₂ changes with the corresponding BOLD signal, which is solved in terms of the Lambert W function. Inserting this result in the dynamic bioheat equation describing the rate of temperature changes in the brain, we obtain a nonautonomous ordinary differential equation that depends on the BOLD response, which is solved numerically for each brain voxel. Temperature maps obtained from a real BOLD dataset registered in an attention to visual motion experiment were calculated, obtaining temperature variations in the range: (-0.15, 0.1) which is consistent with experimental results. The statistical analysis revealed that significant temperature activations have a similar distribution pattern than BOLD activations. An interesting difference was the activation of the precuneus in temperature maps, a region involved in visuospatial processing, an effect that was not observed on BOLD maps. Furthermore, temperature maps were more localized to gray matter regions than the original BOLD maps, showing less activated voxels in white matter and cerebrospinal fluid.

Estimation procedure of the efficiency of the heat network segment

NASA Astrophysics Data System (ADS)

Polivoda, F. A.; Sokolovskii, R. I.; Vladimirov, M. A.; Shcherbakov, V. P.; Shatrov, L. A.

2017-07-01

An extensive city heat network contains many segments, and each segment operates with different efficiency of heat energy transfer. This work proposes an original technical approach; it involves the evaluation of the energy efficiency function of the heat network segment and interpreting of two hyperbolic functions in the form of the transcendental equation. In point of fact, the problem of the efficiency change of the heat network depending on the ambient temperature was studied. Criteria dependences used for evaluation of the set segment efficiency of the heat network and finding of the parameters for the most optimal control of the heat supply process of the remote users were inferred with the help of the functional analysis methods. Generally, the efficiency function of the heat network segment is interpreted by the multidimensional surface, which allows illustrating it graphically. It was shown that the solution of the inverse problem is possible as well. Required consumption of the heating agent and its temperature may be found by the set segment efficient and ambient temperature; requirements to heat insulation and pipe diameters may be formulated as well. Calculation results were received in a strict analytical form, which allows investigating the found functional dependences for availability of the extremums (maximums) under the set external parameters. A conclusion was made that it is expedient to apply this calculation procedure in two practically important cases: for the already made (built) network, when the change of the heat agent consumption and temperatures in the pipe is only possible, and for the projecting (under construction) network, when introduction of changes into the material parameters of the network is possible. This procedure allows clarifying diameter and length of the pipes, types of insulation, etc. Length of the pipes may be considered as the independent parameter for calculations; optimization of this parameter is made in accordance with other, economical, criteria for the specific project.

Electron transport near the Mott transition in n-GaAs and n-GaN

NASA Astrophysics Data System (ADS)

Romanets, P. N.; Sachenko, A. V.

2016-01-01

In this paper, we study the temperature dependence of the conductivity and the Hall coefficient near the metal-insulator phase transition. A theoretical investigation is performed within the effective mass approximation. The variational method is used to calculate the eigenvalues and eigenfunctions of the impurity states. Unlike previous studies, we have included nonlinear corrections to the screened impurity potential, because the Thomas-Fermi approximation is incorrect for the insulator phase. It is also shown that near the phase transition the exchange interaction is essential. The obtained temperature dependencies explain several experimental measurements in gallium arsenide (GaAs) and gallium nitride (GaN).

High-temperature specific heat of Bi2GeO5 and SmBiGeO5 compounds

NASA Astrophysics Data System (ADS)

Denisova, L. T.; Belousova, N. V.; Galiakhmetova, N. A.; Denisov, V. M.; Zhereb, V. P.

2017-08-01

The SmBiGeO5 compound is synthesized from Sm2O3, Bi2O3, and GeO2 by solid-state synthesis with subsequent annealing at 1003, 1073, 1123, 1143, 1173, and 1223 K. The metastable Bi2GeO5 compound is prepared from melt. Temperature dependences of specific heat of Bi2GeO5 (350-1000 K) and SmBiGeO5 (370-1000 K) are measured by differential scanning calorimetry. Basing on the experimental dependences C P = f( T), the thermodynamic functions of the oxide compounds are calculated.

Optical Properties of TGS Crystal with L-Valine Admixture

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

Stadnyk, V. Yo., E-mail: vasylstadnyk@ukr.net; Romanyuk, N. A.; Kiryk, Yu. I.

2010-11-15

The thermal expansion and temperature and the spectral dependences of the refractive indices and birefringence of triglycine sulphate (TGS) crystals with a 5% L-valine admixture have been investigated. It is established that the introduction of L-valine weakens the temperature dependence of the refractive indices and the birefringence and thermal expansion of TGS crystals. The parameters of the Sellmeier formula, refractions, and electronic polarizabilities are calculated. The changes observed may be related to the increase in hardness of admixture-containing crystals, the decrease in the spontaneous polarization, the replacement of the refraction components of the valine bond, or the spontaneous electro-optic effect.

Magnetic properties of the synthetically charged neutral bosons

NASA Astrophysics Data System (ADS)

Hassan, Ahmed S.; Abbas, Abbas H.; El-Sherbini, Tharwat M.; Seif, Walaa M.

2018-07-01

In this paper, we conclude that BEC of synthetically charged bosons is possible and leads to several new and interesting phenomena. Thermal and magnetic properties of the system are investigated. The temperature dependence of the magnetic parameters, including the magnetization, magnetic susceptibility and the heat capacity at constant synthetic magnetic field are calculated. These properties are investigated for finite atoms number and synthetic magnetic field strength. We show that those properties, in particular Bose- Einstein transition temperature, depends upon the strength of the synthetic magnetic field. A diffuse condensation of the synthetically charged bosons appears for changing the synthetic field. The obtained results provide important magnetic properties.

On the mechanism of X-ray production by dart leaders of lightning flashes

NASA Astrophysics Data System (ADS)

Cooray, Vernon; Dwyer, Joseph; Rakov, V.; Rahman, Mahbubur

2010-07-01

Radiation with energies up to about 250 keV associated with the dart leader phase of rocket-triggered lightning were reported by Dwyer et al. (2004). The mechanism of X-ray generation by dart leaders, however, is unknown at present. Recently, Cooray et al. (2009a) developed physical concepts and mathematical techniques necessary to calculate the electric field associated with the tip of dart leaders. We have utilized the results of these calculations together with the energy dependent frictional force on electrons, as presented by Moss et al. (2006), to evaluate the maximum energy an electron will receive in accelerating in the dart-leader-tip electric field. The main assumptions made in performing the calculations are: (a) the dart leader channel is straight and vertical; (b) the path of the electrons are straight inside the channel; and (c) the decay of the channel temperature is uniform along the length of the dart leader. In the calculation, we have taken into account the fact that the electric field is changing both in space and time and that the gas in the defunct return stroke channel is at atmospheric pressure and at elevated temperature (i.e. reduced gas density). The results of the calculation show that for a given dart leader current there is a critical defunct-return-stroke-channel temperature above which the cold electron runaway becomes feasible. For a typical dart leader, this temperature is around 2500 K. This critical temperature decreases with increase in dart leader current. Since the temperature of the defunct return stroke channel may lie in the range of 2000-4000 K, the results show that the electric field at the tip of dart leaders is capable of accelerating electrons to MeV energy levels.

Temperature dependence of the Urbach optical absorption edge: A theory of multiple phonon absorption and emission sidebands

NASA Astrophysics Data System (ADS)

Grein, C. H.; John, Sajeev

1989-01-01

The optical absorption coefficient for subgap electronic transitions in crystalline and disordered semiconductors is calculated by first-principles means with use of a variational principle based on the Feynman path-integral representation of the transition amplitude. This incorporates the synergetic interplay of static disorder and the nonadiabatic quantum dynamics of the coupled electron-phonon system. Over photon-energy ranges of experimental interest, this method predicts accurate linear exponential Urbach behavior of the absorption coefficient. At finite temperatures the nonlinear electron-phonon interaction gives rise to multiple phonon emission and absorption sidebands which accompany the optically induced electronic transition. These sidebands dominate the absorption in the Urbach regime and account for the temperature dependence of the Urbach slope and energy gap. The physical picture which emerges is that the phonons absorbed from the heat bath are then reemitted into a dynamical polaronlike potential well which localizes the electron. At zero temperature we recover the usual polaron theory. At high temperatures the calculated tail is qualitatively similar to that of a static Gaussian random potential. This leads to a linear relationship between the Urbach slope and the downshift of the extrapolated continuum band edge as well as a temperature-independent Urbach focus. At very low temperatures, deviations from these rules are predicted arising from the true quantum dynamics of the lattice. Excellent agreement is found with experimental data on c-Si, a-Si:H, a-As2Se3, and a-As2S3. Results are compared with a simple physical argument based on the most-probable-potential-well method.

Determination of Scattering and Absorption Coefficients for Plasma-Sprayed Yttria-Stabilized Zirconia Thermal Barrier Coatings at Elevated Temperatures

NASA Technical Reports Server (NTRS)

Eldridge, Jeffrey I.; Spuckler, Charles M.; Markham, James R.

2009-01-01

The temperature dependence of the scattering and absorption coefficients for a set of freestanding plasma-sprayed 8 wt% yttria-stabilized zirconia (8YSZ) thermal barrier coatings (TBCs) was determined at temperatures up to 1360 C in a wavelength range from 1.2 micrometers up to the 8YSZ absorption edge. The scattering and absorption coefficients were determined by fitting the directional-hemispherical reflectance and transmittance values calculated by a four-flux Kubelka Munk method to the experimentally measured hemispherical-directional reflectance and transmittance values obtained for five 8YSZ thicknesses. The scattering coefficient exhibited a continuous decrease with increasing wavelength and showed no significant temperature dependence. The scattering is primarily attributed to the relatively temperature-insensitive refractive index mismatch between the 8YSZ and its internal voids. The absorption coefficient was very low (less than 1 per centimeter) at wavelengths between 2 micrometers and the absorption edge and showed a definite temperature dependence that consisted of a shift of the absorption edge to shorter wavelengths and an increase in the weak absorption below the absorption edge with increasing temperature. The shift in the absorption edge with temperature is attributed to strongly temperature-dependent multiphonon absorption. While TBC hemispherical transmittance beyond the absorption edge can be predicted by a simple exponential decrease with thickness, below the absorption edge, typical TBC thicknesses are well below the thickness range where a simple exponential decrease in hemispherical transmittance with TBC thickness is expected. [Correction added after online publication August 11, 2009: "edge to a shorter wavelengths" has been updated as edge to shorter wavelengths."

Modified free volume theory of self-diffusion and molecular theory of shear viscosity of liquid carbon dioxide.

PubMed

Nasrabad, Afshin Eskandari; Laghaei, Rozita; Eu, Byung Chan

2005-04-28

In previous work on the density fluctuation theory of transport coefficients of liquids, it was necessary to use empirical self-diffusion coefficients to calculate the transport coefficients (e.g., shear viscosity of carbon dioxide). In this work, the necessity of empirical input of the self-diffusion coefficients in the calculation of shear viscosity is removed, and the theory is thus made a self-contained molecular theory of transport coefficients of liquids, albeit it contains an empirical parameter in the subcritical regime. The required self-diffusion coefficients of liquid carbon dioxide are calculated by using the modified free volume theory for which the generic van der Waals equation of state and Monte Carlo simulations are combined to accurately compute the mean free volume by means of statistical mechanics. They have been computed as a function of density along four different isotherms and isobars. A Lennard-Jones site-site interaction potential was used to model the molecular carbon dioxide interaction. The density and temperature dependence of the theoretical self-diffusion coefficients are shown to be in excellent agreement with experimental data when the minimum critical free volume is identified with the molecular volume. The self-diffusion coefficients thus computed are then used to compute the density and temperature dependence of the shear viscosity of liquid carbon dioxide by employing the density fluctuation theory formula for shear viscosity as reported in an earlier paper (J. Chem. Phys. 2000, 112, 7118). The theoretical shear viscosity is shown to be robust and yields excellent density and temperature dependence for carbon dioxide. The pair correlation function appearing in the theory has been computed by Monte Carlo simulations.

Temperature dependence of local structural changes around transition metal centers Cr3+ and Mn2+ in RAl3(BO3)4 crystals studied by EMR

NASA Astrophysics Data System (ADS)

Açıkgöz, Muhammed; Rudowicz, Czesław; Gnutek, Paweł

2017-11-01

Theoretical investigations are carried out to determine the temperature dependence of the local structural parameters of Cr3+ and Mn2+ ions doped into RAl3(BO3)4 (RAB, R = Y, Eu, Tm) crystals. The zero-field splitting (ZFS) parameters (ZFSPs) obtained from the spin Hamiltonian (SH) analysis of EMR (EPR) spectra serve for fine-tuning the theoretically predicted ZFSPs obtained using the semi-empirical superposition model (SPM). The SPM analysis enables to determine the local structure changes around Cr3+ and Mn2+ centers in RAB crystals and explain the observed temperature dependence of the ZFSPs. The local monoclinic C2 site symmetry of all Al sites in YAB necessitates consideration of one non-zero monoclinic ZFSP (in the Stevens notation, b21) for Cr3+ ions. However, the experimental second-rank ZFSPs (D =b20 , E = 1 / 3b22) were expressed in a nominal principal axis system. To provide additional insight into low symmetry aspects, the distortions (ligand's distances ΔRi and angular distortions Δθi) have been varied while preserving monoclinic site symmetry, in such way as to obtain the calculated values (D, E) close to the experimental ones, while keeping b21 close to zero. This procedure yields good matching of the calculated ZFSPs and the experimental ones, and enables determination of the corresponding local distortions. The present results may be useful in future studies aimed at technological applications of the Huntite-type borates with the formula RM3(BO3)4. The model parameters determined here may be utilized for ZFSP calculations for Cr3+ and Mn2+ ions at octahedral sites in single-molecule magnets and single-chain magnets.

Time And Temperature Dependent Micromechanical Properties Of Solder Joints For 3D-Package Integration

NASA Astrophysics Data System (ADS)

Roellig, Mike; Meier, Karsten; Metasch, Rene

2010-11-01

The recent development of 3D-integrated electronic packages is characterized by the need to increase the diversity of functions and to miniaturize. Currently many 3D-integration concepts are being developed and all of them demand new materials, new designs and new processing technologies. The combination of simulation and experimental investigation becomes increasingly accepted since simulations help to shorten the R&D cycle time and reduce costs. Numerical calculations like the Finite-Element-Method are strong tools to calculate stress conditions in electronic packages resulting from thermal strains due to the manufacturing process and environmental loads. It is essential for the application of numerical calculations that the material data is accurate and describes sufficiently the physical behaviour. The developed machine allows the measurement of time and temperature dependent micromechanical properties of solder joints. Solder joints, which are used to mechanically and electrically connect different packages, are physically measured as they leave the process. This allows accounting for process influences, which may change material properties. Additionally, joint sizes and metallurgical interactions between solder and under bump metallization can be respected by this particular measurement. The measurement allows the determination of material properties within a temperature range of 20° C-200° C. Further, the time dependent creep deformation can be measured within a strain-rate range of 10-31/s-10-81/s. Solder alloys based on Sn-Ag/Sn-Ag-Cu with additionally impurities and joint sizes down to O/ 200 μm were investigated. To finish the material characterization process the material model coefficient were extracted by FEM-Simulation to increase the accuracy of data.

Modeling two-dimensional crystals and nanotubes with defects under stress

NASA Astrophysics Data System (ADS)

Dietel, Jürgen; Kleinert, Hagen

2009-06-01

We calculate analytically the phase diagram of a two-dimensional planar crystal and its wrapped version with defects under external homogeneous stress as a function of temperature using a simple elastic square lattice model that allows for defect formation. The temperature dependence turns out to be very weak. The results are relevant for recent stress experiments on carbon nanotubes at high temperatures. Under increasing stress, we find a crossover regime which we identify with a cracking transition that is almost independent of temperature. Furthermore, we find an almost stress-independent melting point. In addition, we derive an enhanced ductility with relative strains before cracking between 200% and 400%, in agreement with carbon nanotube experiments. The specific values depend on the Poisson ratio and the angle between the external force and the crystal axes. We give arguments that the results for carbon nanotubes should be not much different from these results in spite of the different lattice structures.

Density of biogas digestate depending on temperature and composition.

PubMed

Gerber, Mandy; Schneider, Nico

2015-09-01

Density is one of the most important physical properties of biogas digestate to ensure an optimal dimensioning and a precise design of biogas plant components like stirring devices, pumps and heat exchangers. In this study the density of biogas digestates with different compositions was measured using pycnometers at ambient pressure in a temperature range from 293.15 to 313.15K. The biogas digestates were taken from semi-continuous experiments, in which the marine microalga Nannochloropsis salina, corn silage and a mixture of both were used as feedstocks. The results show an increase of density with increasing total solid content and a decrease with increasing temperature. Three equations to calculate the density of biogas digestate were set up depending on temperature as well as on the total solid content, organic composition and elemental composition, respectively. All correlations show a relative deviation below 1% compared to experimental data. Copyright © 2015. Published by Elsevier Ltd.

Stacking fault energies of face-centered cubic concentrated solid solution alloys

DOE PAGES

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

2017-06-22

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of themore » vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.« less

Low-temperature structural and transport anomalies in Cu2Se

NASA Astrophysics Data System (ADS)

Chi, Hang; Kim, Hyoungchul; Thomas, John C.; Shi, Guangsha; Sun, Kai; Abeykoon, Milinda; Bozin, Emil S.; Shi, Xiaoya; Li, Qiang; Shi, Xun; Kioupakis, Emmanouil; Van der Ven, Anton; Kaviany, Massoud; Uher, Ctirad

2014-05-01

Through systematic examination of symmetrically nonequivalent configurations, first-principles calculations have identified a new ground state of Cu2Se, which is constructed by repeating sextuple layers of Se-Cu-Cu-Cu-Cu-Se. The layered nature is in accord with electron and x-ray diffraction studies at and below room temperature and also is consistent with transport properties. Magnetoresistance measurements at liquid helium temperatures exhibit cusp-shaped field dependence at low fields and evolve into quasilinear field dependence at intermediate and high fields. These results reveal the existence of weak antilocalization effect, which has been analyzed using a modified Hikami, Larkin, and Nagaoka model, including a quantum interference term and a classical quadratic contribution. Fitting parameters suggest a quantum coherence length L of 175 nm at 1.8 K. With increasing temperature, the classical parabolic behavior becomes more dominant, and L decreases as a power law of T-0.83.

Nano-viscosity of supercooled liquid measured by fluorescence correlation spectroscopy: Pressure and temperature dependence and the density scaling

NASA Astrophysics Data System (ADS)

Meier, G.; Gapinski, J.; Ratajczyk, M.; Lettinga, M. P.; Hirtz, K.; Banachowicz, E.; Patkowski, A.

2018-03-01

The Stokes-Einstein relation allows us to calculate apparent viscosity experienced by tracers in complex media on the basis of measured self-diffusion coefficients. Such defined nano-viscosity values can be obtained through single particle techniques, like fluorescence correlation spectroscopy (FCS) and particle tracking (PT). In order to perform such measurements, as functions of pressure and temperature, a new sample cell was designed and is described in this work. We show that this cell in combination with a long working distance objective of the confocal microscope can be used for successful FCS, PT, and confocal imaging experiments in broad pressure (0.1-100 MPa) and temperature ranges. The temperature and pressure dependent nano-viscosity of a van der Waals liquid obtained from the translational diffusion coefficient measured in this cell by means of FCS obeys the same scaling as the rotational relaxation and macro-viscosity of the system.

Stacking fault energies of face-centered cubic concentrated solid solution alloys

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

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of themore » vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.« less

Thermal processing of diblock copolymer melts mimics metallurgy

NASA Astrophysics Data System (ADS)

Kim, Kyungtae; Schulze, Morgan W.; Arora, Akash; Lewis, Ronald M.; Hillmyer, Marc A.; Dorfman, Kevin D.; Bates, Frank S.

2017-05-01

Small-angle x-ray scattering experiments conducted with compositionally asymmetric low molar mass poly(isoprene)-b-poly(lactide) diblock copolymers reveal an extraordinary thermal history dependence. The development of distinct periodic crystalline or aperiodic quasicrystalline states depends on how specimens are cooled from the disordered state to temperatures below the order-disorder transition temperature. Whereas direct cooling leads to the formation of documented morphologies, rapidly quenched samples that are then heated from low temperature form the hexagonal C14 and cubic C15 Laves phases commonly found in metal alloys. Self-consistent mean-field theory calculations show that these, and other associated Frank-Kasper phases, have nearly degenerate free energies, suggesting that processing history drives the material into long-lived metastable states defined by self-assembled particles with discrete populations of volumes and polyhedral shapes.

Temperature dependent lattice constant of InSb above room temperature

NASA Astrophysics Data System (ADS)

Breivik, Magnus; Nilsen, Tron Arne; Fimland, Bjørn-Ove

2013-10-01

Using temperature dependent X-ray diffraction on two InSb single crystalline substrates, the bulk lattice constant of InSb was determined between 32 and 325 °C. A polynomial function was fitted to the data: a(T)=6.4791+3.28×10-5×T+1.02×10-8×T2 Å (T in °C), which gives slightly higher values than previously published (which go up to 62 °C). From the fit, the thermal expansion of InSb was calculated to be α(T)=5.062×10-6+3.15×10-9×T K-1 (T in °C). We found that the thermal expansion coefficient is higher than previously published values above 100 °C (more than 10% higher at 325 °C).

Effects of medium on nuclear properties in multifragmentation

NASA Astrophysics Data System (ADS)

De, J. N.; Samaddar, S. K.; Viñas, X.; Centelles, M.; Mishustin, I. N.; Greiner, W.

2012-08-01

In multifragmentation of hot nuclear matter, properties of fragments embedded in a soup of nucleonic gas and other fragments should be modified as compared with isolated nuclei. Such modifications are studied within a simple model where only nucleons and one kind of heavy nuclei are considered. The interaction between different species is described with a momentum-dependent two-body potential whose parameters are fitted to reproduce properties of cold isolated nuclei. The internal energy of heavy fragments is parametrized according to a liquid-drop model with density- and temperature-dependent parameters. Calculations are carried out for several subnuclear densities and moderate temperatures, for isospin-symmetric and asymmetric systems. We find that the fragments get stretched due to interactions with the medium and their binding energies decrease with increasing temperature and density of nuclear matter.

LION4; LION; three-dimensional temperature distribution program. [CDC6600,7600; UNIVAC1108; IBM360,370; FORTRAN IV and ASCENT (CDC6600,7600), FORTRAN IV (UNIVAC1108A,B and IBM360,370)

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

Binney, E.J.

LION4 is a computer program for calculating one-, two-, or three-dimensional transient and steady-state temperature distributions in reactor and reactor plant components. It is used primarily for thermal-structural analyses. It utilizes finite difference techniques with first-order forward difference integration and is capable of handling a wide variety of bounding conditions. Heat transfer situations accommodated include forced and free convection in both reduced and fully-automated temperature dependent forms, coolant flow effects, a limited thermal radiation capability, a stationary or stagnant fluid gap, a dual dependency (temperature difference and temperature level) heat transfer, an alternative heat transfer mode comparison and selection facilitymore » combined with heat flux direction sensor, and any form of time-dependent boundary temperatures. The program, which handles time and space dependent internal heat generation, can also provide temperature dependent material properties with limited non-isotropic properties. User-oriented capabilities available include temperature means with various weightings and a complete heat flow rate surveillance system.CDC6600,7600;UNIVAC1108;IBM360,370; FORTRAN IV and ASCENT (CDC6600,7600), FORTRAN IV (UNIVAC1108A,B and IBM360,370); SCOPE (CDC6600,7600), EXEC8 (UNIVAC1108A,B), OS/360,370 (IBM360,370); The CDC6600 version plotter routine LAPL4 is used to produce the input required by the associated CalComp plotter for graphical output. The IBM360 version requires 350K for execution and one additional input/output unit besides the standard units.« less

The equation of state of Song and Mason applied to fluorine

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

Eslami, H.; Boushehri, A.

1999-03-01

An analytical equation of state is applied to calculate the compressed and saturation thermodynamic properties of fluorine. The equation of state is that of Song and Mason. It is based on a statistical mechanical perturbation theory of hard convex bodies and is a fifth-order polynomial in the density. There exist three temperature-dependent parameters: the second virial coefficient, an effective molecular volume, and a scaling factor for the average contact pair distribution function of hard convex bodies. The temperature-dependent parameters can be calculated if the intermolecular pair potential is known. However, the equation is usable with much less input than themore » full intermolecular potential, since the scaling factor and effective volume are nearly universal functions when expressed in suitable reduced units. The equation of state has been applied to calculate thermodynamic parameters including the critical constants, the vapor pressure curve, the compressibility factor, the fugacity coefficient, the enthalpy, the entropy, the heat capacity at constant pressure, the ratio of heat capacities, the Joule-Thomson coefficient, the Joule-Thomson inversion curve, and the speed of sound for fluorine. The agreement with experiment is good.« less

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.

The effect of loading time on flexible pavement dynamic response: a finite element analysis

NASA Astrophysics Data System (ADS)

Yin, Hao; Solaimanian, Mansour; Kumar, Tanmay; Stoffels, Shelley

2007-12-01

Dynamic response of asphalt concrete (AC) pavements under moving load is a key component for accurate prediction of flexible pavement performance. The time and temperature dependency of AC materials calls for utilizing advanced material characterization and mechanistic theories, such as viscoelasticity and stress/strain analysis. In layered elastic analysis, as implemented in the new Mechanistic-Empirical Pavement Design Guide (MEPDG), the time dependency is accounted for by calculating the loading times at different AC layer depths. In this study, the time effect on pavement response was evaluated by means of the concept of “pseudo temperature.” With the pavement temperature measured from instrumented thermocouples, the time and temperature dependency of AC materials was integrated into one single factor, termed “effective temperature.” Via this effective temperature, pavement responses under a transient load were predicted through finite element analysis. In the finite element model, viscoelastic behavior of AC materials was characterized through relaxation moduli, while the layers with unbound granular material were assumed to be in an elastic mode. The analysis was conducted for two different AC mixtures in a simplified flexible pavement structure at two different seasons. Finite element analysis results reveal that the loading time has a more pronounced impact on pavement response in the summer for both asphalt types. The results indicate that for reasonable prediction of dynamic response in flexible pavements, the effect of the depth-dependent loading time on pavement temperature should be considered.

Single-scattering properties of ice particles in the microwave regime: Temperature effect on the ice refractive index with implications in remote sensing

NASA Astrophysics Data System (ADS)

Ding, Jiachen; Bi, Lei; Yang, Ping; Kattawar, George W.; Weng, Fuzhong; Liu, Quanhua; Greenwald, Thomas

2017-03-01

An ice crystal single-scattering property database is developed in the microwave spectral region (1 to 874 GHz) to provide the scattering, absorption, and polarization properties of 12 ice crystal habits (10-plate aggregate, 5-plate aggregate, 8-column aggregate, solid hexagonal column, hollow hexagonal column, hexagonal plate, solid bullet rosette, hollow bullet rosette, droxtal, oblate spheroid, prolate spheroid, and sphere) with particle maximum dimensions from 2 μm to 10 mm. For each habit, four temperatures (160, 200, 230, and 270 K) are selected to account for temperature dependence of the ice refractive index. The microphysical and scattering properties include projected area, volume, extinction efficiency, single-scattering albedo, asymmetry factor, and six independent nonzero phase matrix elements (i.e. P11, P12, P22, P33, P43 and P44). The scattering properties are computed by the Invariant Imbedding T-Matrix (II-TM) method and the Improved Geometric Optics Method (IGOM). The computation results show that the temperature dependence of the ice single-scattering properties in the microwave region is significant, particularly at high frequencies. Potential active and passive remote sensing applications of the database are illustrated through radar reflectivity and radiative transfer calculations. For cloud radar applications, ignoring temperature dependence has little effect on ice water content measurements. For passive microwave remote sensing, ignoring temperature dependence may lead to brightness temperature biases up to 5 K in the case of a large ice water path.

Channel Temperature Determination for AlGaN/GaN HEMTs on SiC and Sapphire

NASA Technical Reports Server (NTRS)

Freeman, Jon C.; Mueller, Wolfgang

2008-01-01

Numerical simulation results (with emphasis on channel temperature) for a single gate AlGaN/GaN High Electron Mobility Transistor (HEMT) with either a sapphire or SiC substrate are presented. The static I-V characteristics, with concomitant channel temperatures (T(sub ch)) are calculated using the software package ATLAS, from Silvaco, Inc. An in-depth study of analytical (and previous numerical) methods for the determination of T(sub ch) in both single and multiple gate devices is also included. We develop a method for calculating T(sub ch) for the single gate device with the temperature dependence of the thermal conductivity of all material layers included. We also present a new method for determining the temperature on each gate in a multi-gate array. These models are compared with experimental results, and show good agreement. We demonstrate that one may obtain the channel temperature within an accuracy of +/-10 C in some cases. Comparisons between different approaches are given to show the limits, sensitivities, and needed approximations, for reasonable agreement with measurements.

Theoretical and experimental emittance measurements for a thin liquid sheet flow

NASA Technical Reports Server (NTRS)

Englehart, Amy N.; Mcconley, Marc W.; Chubb, Donald L.

1995-01-01

Surface tension forces at the edges of a thin liquid (approximately 200 microns) sheet flow result in a triangularly shaped sheet. Such a geometry is ideal for an external flow radiator. Since the fluid must have very low vapor pressure, Dow Corning 705 silicone oil was used and the emittance of a flowing sheet of oil was determined by two methods. The emittance was derived as a function of the temperature drop between the top of the sheet and the coalescence point of the sheet, the sink temperature, the volumetric flow and the length of the sheet. the emittance for the oil was also calculated using an extinction coefficient determined from spectral transmittance data of the oil. The oil's emittance ranges from .67 to .87 depending on the sheet thickness and sheet temperature. The emittance derived from the temperature drop was slightly less than the emittance calculated from transmittance data. An investigation of temperature fluctuation upstream of the slit plate was also done. The fluctuations were determined to be negligible, not affecting the temperature drop which was due to radiation.

Carrier-envelope phase-dependent field-free molecular orientation

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

Shu Chuancun; Yuan Kaijun; Hu Wenhui

2009-07-15

We present a strategy to achieve carrier-envelope phase-dependent field-free molecular orientation with the use of carrier-envelope phase (CEP) stabilization and asymmetric few-cycle terahertz (THz) laser pulses. The calculations are performed on the LiH molecule by an exact solution of the full time-dependent Schroedinger equation including both the vibrational and the rotational degrees of freedom. Our calculations show that an efficient field-free molecular orientation can be obtained even at considerable temperatures. Moreover, we find a simple dependence of the field-free orientation on the CEP, which implies that the CEP becomes an important parameter for control of molecular orientation. More importantly, themore » realization of this scenario is appealing based on the fact that the intense few-cycle THz pulse with duration as short as a few optical cycles is available as a research tool.« less

Average-atom model for two-temperature states and ionic transport properties of aluminum in the warm dense matter regime

NASA Astrophysics Data System (ADS)

Hou, Yong; Fu, Yongsheng; Bredow, Richard; Kang, Dongdong; Redmer, Ronald; Yuan, Jianmin

2017-03-01

The average-atom model combined with the hyper-netted chain approximation is an efficient tool for electronic and ionic structure calculations for warm dense matter. Here we generalize this method in order to describe non-equilibrium states with different electron and ion temperature as produced in laser-matter interactions on ultra-short time scales. In particular, the electron-ion and ion-ion correlation effects are considered when calculating the electron structure. We derive an effective ion-ion pair-potential using the electron densities in the framework of temperature-depended density functional theory. Using this ion-ion potential we perform molecular dynamics simulations in order to determine the ionic transport properties such as the ionic diffusion coefficient and the shear viscosity through the ionic velocity autocorrelation functions.

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.

Susceptibility of a Magnetic Impurity in Weakly Localized Regime

NASA Astrophysics Data System (ADS)

Suga, Seiichiro; Kasai, Hideaki; Okiji, Ayao

1987-12-01

Interplay between the randomness and the s-d exchange interaction is investigated theoretically in the weakly localized regime through the temperature dependence of the susceptibility. In the first half the analytic calculations are performed perturbatively in terms of the s-d exchange coupling constant. It is shown that the quantum corrections to the susceptibility construct geometric series and can be summed up as simple formulae within the framework of the most divergent approximation. In the second half the numerical calculations are performed with the use of the self-consistent ladder approximation. It is shown that the effective Curie constant decreases more rapidly with decreasing the temperature than that in the usual Kondo systems.

Alloying Elements Transition Into the Weld Metal When Using an Inventor Power Source

NASA Astrophysics Data System (ADS)

Mamadaliev, R. A.; Kuskov, V. N.; Popova, A. A.; Valuev, D. V.

2016-04-01

The temperature distribution over the surface of the welded 12Kh18N10T steel plates using the inventor power source ARC-200 has been calculated. In order to imitate multipass welding when conducting the thermal analysis the initial temperature was changed from 298K up to 798K in 100K increments. It has been determined that alloying elements transition into the weld metal depends on temperature. Using an inventor power source facilitates a uniform distribution of alloying elements along the length and height of the weld seam.

Exciplex ensemble modulated by excitation mode in intramolecular charge-transfer dyad: effects of temperature, solvent polarity, and wavelength on photochemistry and photophysics of tethered naphthalene-dicyanoethene system.

PubMed

Aoki, Yoshiaki; Matsuki, Nobuo; Mori, Tadashi; Ikeda, Hiroshi; Inoue, Yoshihisa

2014-09-19

Solvent, temperature, and excitation wavelength significantly affected the photochemical outcomes of a naphthalene-dicyanoethene system tethered by different number (n) of methylene groups (1-3). The effect of irradiation wavelength was almost negligible for 2a but pronounced for 3a. The temperature dependence and theoretical calculations indicated the diversity of exciplex conformations, an ensemble of which can be effectively altered by changing excitation wavelength to eventually switch the regioselectivity of photoreactions.

Internal Waves in CVX

NASA Technical Reports Server (NTRS)

Berg, Robert F.

1996-01-01

Near the liquid-vapor critical point, density stratification supports internal gravity waves which affect 1-g viscosity measurements in the CVX (Critical Viscosity of Xenon) experiment. Two internal-wave modes were seen in the horizontal viscometer. The frequencies of the two modes had different temperature dependences: with decreasing temperature, the higher frequency increased monotonically from 0.7 to 2.8 Hz, but the lower frequency varied non-monotonically, with a maximum of 1.0 Hz at 20 mK above the critical temperature. The measured frequencies agree with independently calculated frequencies to within 15%.

Transient conduction-radiation analysis of an absolute active cavity radiometer using finite elements

NASA Technical Reports Server (NTRS)

Mahan, J. R.; Kowsary, F.; Tira, N.; Gardiner, B. D.

1987-01-01

A NASA-developed finite element-based model of a generic active cavity radiometer (ACR) has been developed in order to study the dependence on operating temperature of the closed-loop and open-loop transient response of the instrument. Transient conduction within the sensing element is explored, and the transient temperature distribution resulting from the application of a time-varying radiative boundary condition is calculated. The results verify the prediction that operation of an ACR at cryogenic temperatures results in large gains in frequency response.

Disentangling the surface and bulk electronic structures of LaOFeAs

DOE PAGES

Zhang, P.; Ma, J.; Qian, T.; ...

2016-09-20

We performed a comprehensive angle-resolved photoemission spectroscopy study of the electronic band structure of LaOFeAs single crystals. We found that samples cleaved at low temperature show an unstable and very complicated band structure, whereas samples cleaved at high temperature exhibit a stable and clearer electronic structure. Using in situ surface doping with K and supported by first-principles calculations, we identify both surface and bulk bands. Our assignments are confirmed by the difference in the temperature dependence of the bulk and surface states.

Thermodynamic Properties of a Double Ring-Shaped Quantum Dot at Low and High Temperatures

NASA Astrophysics Data System (ADS)

Khordad, R.; Sedehi, H. R. Rastegar

2018-02-01

In this work, we study thermodynamic properties of a GaAs double ring-shaped quantum dot under external magnetic and electric fields. To this end, we first solve the Schrödinger equation and obtain the energy levels and wave functions, analytically. Then, we calculate the entropy, heat capacity, average energy and magnetic susceptibility of the quantum dot in the presence of a magnetic field using the canonical ensemble approach. According to the results, it is found that the entropy is an increasing function of temperature. At low temperatures, the entropy increases monotonically with raising the temperature for all values of the magnetic fields and it is independent of the magnetic field. But, the entropy depends on the magnetic field at high temperatures. The entropy also decreases with increasing the magnetic field. The heat capacity and magnetic susceptibility show a peak structure. The heat capacity reduces with increasing the magnetic field at low temperatures. The magnetic susceptibility shows a transition between diamagnetic and paramagnetic below for T<4 K. The transition temperature depends on the magnetic field.