Approximating tunneling rates in multi-dimensional field spaces

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

Masoumi, Ali; Olum, Ken D.; Wachter, Jeremy M., E-mail: ali@cosmos.phy.tufts.edu, E-mail: kdo@cosmos.phy.tufts.edu, E-mail: Jeremy.Wachter@tufts.edu

Quantum mechanics makes the otherwise stable vacua of a theory metastable through the nucleation of bubbles of the new vacuum. This in turn causes a first order phase transition. These cosmological phase transitions may have played an important role in settling our universe into its current vacuum, and they may also happen in future. The most important frameworks where vacuum decay happens contain a large number of fields. Unfortunately, calculating the tunneling rates in these models is very time-consuming. In this paper we present a simple approximation for the tunneling rate by reducing it to a one-field problem which ismore » easy to calculate. We demonstrate the validity of this approximation using our recent code 'Anybubble' for several classes of potentials.« less

Determination of the charge of relativistic heavy nuclei from emulsion tracks

NASA Technical Reports Server (NTRS)

Morgan, S. H., Jr.; Eby, P. B.

1971-01-01

The number of delta rays with energies between 50 and 150 keV that are produced by heavy nuclei in emulsions is calculated. The Z(2) dependence predicted by the first Born approximation is corrected by a direct calculation of the Mott exact phase-shift scattering cross section. Comparisons are made with corrections predicted by the second Born approximation. When the phase-shift results are applied to the problem of charge identification, corrections of up to 4 units of charge for 1.457-GeV/nucleon nuclei with charge Z = 75 are found.

On the relation between phase path, group path and attenuation in a cold absorbing plasma

NASA Technical Reports Server (NTRS)

Bennett, J. A.; Dyson, P. L.

1978-01-01

Consideration is given to a cold absorbing plasma in which the collision frequency is zero. Expressions are developed which relate the attenuation and the group and phase refractive indices. It is found that because the expressions for the group and phase refractive indices and the imaginary part of the refractive index are closely related in form, the attenuation is related to the difference between the group and phase paths. Numerical calculations have derived approximations which significantly increase the range of known approximations of this type.

Warm ''pasta'' phase in the Thomas-Fermi approximation

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

Avancini, Sidney S.; Menezes, Debora P.; Chiacchiera, Silvia

In the present article, the 'pasta' phase is studied at finite temperatures within a Thomas-Fermi (TF) approach. Relativistic mean-field models, both with constant and density-dependent couplings, are used to describe this frustrated system. We compare the present results with previous ones obtained within a phase-coexistence description and conclude that the TF approximation gives rise to a richer inner ''pasta'' phase structure and the homogeneous matter appears at higher densities. Finally, the transition density calculated within TF is compared with the results for this quantity obtained with other methods.

Low-Energy Excitation Spectra in the Excitonic Phase of Cobalt Oxides

NASA Astrophysics Data System (ADS)

Yamaguchi, Tomoki; Sugimoto, Koudai; Ohta, Yukinori

2017-04-01

We study the excitonic phase and low-energy excitation spectra of perovskite cobalt oxides. Constructing the five-orbital Hubbard model defined on the three-dimensional cubic lattice for the 3d bands of Pr0.5Ca0.5CoO3, we calculate the excitonic susceptibility in the normal state in the random-phase approximation (RPA) to show the presence of the instability toward excitonic condensation. On the basis of the excitonic ground state with a magnetic multipole obtained in the mean-field approximation, we calculate the dynamical susceptibility of the excitonic phase in the RPA and find that there appear a gapless collective excitation in the spin-transverse mode (Goldstone mode) and a gapful collective excitation in the spin-longitudinal mode (Higgs mode). The experimental relevance of our results is discussed.

Investigation of the structural, electronic, elastic and thermodynamic properties of Curium Monopnictides: An ab initio study

NASA Astrophysics Data System (ADS)

Baaziz, H.; Guendouz, Dj.; Charifi, Z.; Akbudak, S.; Uğur, G.; Uğur, Ş.; Boudiaf, K.

2017-12-01

The structural, electronic, elastic and thermodynamic properties of Curium Monopnictides CmX (X = N, P, As, Sb and Bi) are investigated using first-principles calculations based on the density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) method under ambient condition and high pressure. The exchange-correlation term is treated using two approximations spin-polarized local density approximation (LSDA) and spin-polarized generalized gradient approximation generalized (GGA). The structural parameters such as the equilibrium lattice parameters, bulk modulus and the total energies are calculated in two phases: namely NaCl (B1) and CsCl (B2). The obtained results are compared with the previous theoretical and experimental results. A structural phase transition from B1 phase to B2 phase for Curium pnictides has been obtained. The highest transition pressure is 122 GPa for CmN and the lowest one is 10.0 GPa for CmBi compound. The electronic properties show that these materials exhibit half-metallic behavior in both phases. The magnetic moment is found to be around 7.0 μB. The mechanical properties of CmX (X = N, P, As, Sb and Bi) are predicted from the calculated elastic constants. Our calculated results are in good agreement with the theoretical results in literature. The effect of pressure and temperature on the thermodynamic properties like the cell volume, bulk modulus and the specific heats C𝜗 and CP, the entropy 𝒮 and the Grüneisen parameter γ have been foreseen at expanded pressure and temperature ranges.

Determination of anharmonic free energy contributions: Low temperature phases of the Lennard-Jones system

DOE PAGES

Calero, C.; Knorowski, C.; Travesset, A.

2016-03-22

We investigate a general method to calculate the free energy of crystalline solids by considering the harmonic approximation and quasistatically switching the anharmonic contribution. The advantage of this method is that the harmonic approximation provides an already very accurate estimate of the free energy, and therefore the anharmonic term is numerically very small and can be determined to high accuracy. We further show that the anharmonic contribution to the free energy satisfies a number of exact inequalities that place constraints on its magnitude and allows approximate but fast and accurate estimates. The method is implemented into a readily available generalmore » software by combining the code HOODLT (Highly Optimized Object Oriented Dynamic Lattice Theory) for the harmonic part and the molecular dynamics (MD) simulation package HOOMD-blue for the anharmonic part. We use the method to calculate the low temperature phase diagram for Lennard-Jones particles. We demonstrate that hcp is the equilibrium phase at low temperature and pressure and obtain the coexistence curve with the fcc phase, which exhibits reentrant behavior. Furthermore, several implications of the method are discussed.« less

A graphical user interface (GUI) toolkit for the calculation of three-dimensional (3D) multi-phase biological effective dose (BED) distributions including statistical analyses.

PubMed

Kauweloa, Kevin I; Gutierrez, Alonso N; Stathakis, Sotirios; Papanikolaou, Niko; Mavroidis, Panayiotis

2016-07-01

A toolkit has been developed for calculating the 3-dimensional biological effective dose (BED) distributions in multi-phase, external beam radiotherapy treatments such as those applied in liver stereotactic body radiation therapy (SBRT) and in multi-prescription treatments. This toolkit also provides a wide range of statistical results related to dose and BED distributions. MATLAB 2010a, version 7.10 was used to create this GUI toolkit. The input data consist of the dose distribution matrices, organ contour coordinates, and treatment planning parameters from the treatment planning system (TPS). The toolkit has the capability of calculating the multi-phase BED distributions using different formulas (denoted as true and approximate). Following the calculations of the BED distributions, the dose and BED distributions can be viewed in different projections (e.g. coronal, sagittal and transverse). The different elements of this toolkit are presented and the important steps for the execution of its calculations are illustrated. The toolkit is applied on brain, head & neck and prostate cancer patients, who received primary and boost phases in order to demonstrate its capability in calculating BED distributions, as well as measuring the inaccuracy and imprecision of the approximate BED distributions. Finally, the clinical situations in which the use of the present toolkit would have a significant clinical impact are indicated. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Wave vector modification of the infinite order sudden approximation

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

Sachs, J.G.; Bowman, J.M.

1980-10-15

A simple method is proposed to modify the infinite order sudden approximation (IOS) in order to extend its region of quantitative validity. The method involves modifying the phase of the IOS scattering matrix to include a part calculated at the outgoing relative kinetic energy as well as a part calculated at the incoming kinetic energy. An immediate advantage of this modification is that the resulting S matrix is symmetric. We also present a closely related method in which the relative kinetic energies used in the calculation of the phase are determined from quasiclassical trajectory calculations. A set of trajectories ismore » run with the initial state being the incoming state, and another set is run with the initial state being the outgoing state, and the average final relative kinetic energy of each set is obtained. One part of the S-operator phase is then calculated at each of these kinetic energies. We apply these methods to vibrationally inelastic collinear collisions of an atom and a harmonic oscillator, and calculate transition probabilities P/sub n/1..-->..nf for three model systems. For systems which are sudden, or nearly so, the agreement with exact quantum close-coupling calculations is substantially improved over standard IOS ones when ..delta..n=such thatub f/-n/sub i/ is large, and the corresponding transition probability is small, i.e., less than 0.1. However, the modifications we propose will not improve the accuracy of the IOS transition probabilities for any collisional system unless the standard form of IOS already gives at least qualitative agreement with exact quantal calculations. We also suggest comparisons between some classical quantities and sudden predictions which should help in determining the validity of the sudden approximation. This is useful when exact quantal data is not available for comparison.« less

Wave vector modification of the infinite order sudden approximation

NASA Astrophysics Data System (ADS)

Sachs, Judith Grobe; Bowman, Joel M.

1980-10-01

A simple method is proposed to modify the infinite order sudden approximation (IOS) in order to extend its region of quantitative validity. The method involves modifying the phase of the IOS scattering matrix to include a part calculated at the outgoing relative kinetic energy as well as a part calculated at the incoming kinetic energy. An immediate advantage of this modification is that the resulting S matrix is symmetric. We also present a closely related method in which the relative kinetic energies used in the calculation of the phase are determined from quasiclassical trajectory calculations. A set of trajectories is run with the initial state being the incoming state, and another set is run with the initial state being the outgoing state, and the average final relative kinetic energy of each set is obtained. One part of the S-operator phase is then calculated at each of these kinetic energies. We apply these methods to vibrationally inelastic collinear collisions of an atom and a harmonic oscillator, and calculate transition probabilities Pn1→nf for three model systems. For systems which are sudden, or nearly so, the agreement with exact quantum close-coupling calculations is substantially improved over standard IOS ones when Δn=‖nf-ni‖ is large, and the corresponding transition probability is small, i.e., less than 0.1. However, the modifications we propose will not improve the accuracy of the IOS transition probabilities for any collisional system unless the standard form of IOS already gives at least qualitative agreement with exact quantal calculations. We also suggest comparisons between some classical quantities and sudden predictions which should help in determining the validity of the sudden approximation. This is useful when exact quantal data is not available for comparison.

Application of a Boson Expansion formalism based on the Random Phase Approximation to samarium isotopes

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

Jamaluddin, M.B.

1986-01-01

The Boson Expansion Theory of Kishimoto and Tamura has proved to be very successful in describing quadrupole collective motions in even-even nuclei. This theory, however, involves a complicated transformation from the Tamm-Dancoff phonons to the phonons of the random Phase Approximation. In this thesis a Boson Expansion formalism, derived directly from the Random Phase Approximation and set forth by Pedracchi and Tamura, is used to derive the boson forms of the nuclear Hamiltonian and the electromagnetic transition operator. Detailed discussions of the formalism of Pedrocchi and Tamura and its extension needed to perform realistic calculations are presented. The technique usedmore » to deriving the boson forms and the formulae used in the calculations are also given a thorough treatment to demonstrate the simplicity of this approach. Finally, the theory is tested by applying it to calculate the energy levels and some electromagnetic properties of the Samarium isotopes. The results show that the present theory is capable of describing the range of behavior from a vibrational to a rotational character of the Samarium isotopes as well as the previous theory.« less

The Kubo-Greenwood formula as a result of the random phase approximation for the electrons of the metal

NASA Astrophysics Data System (ADS)

Ivliev, S. V.

2017-12-01

For calculation of short laser pulse absorption in metal the imaginary part of permittivity, which is simply related to the conductivity, is required. Currently to find the static and dynamic conductivity the Kubo-Greenwood formula is most commonly used. It describes the electromagnetic energy absorption in the one-electron approach. In the present study, this formula is derived directly from the expression for the permittivity expression in the random phase approximation, which in fact is equivalent to the method of the mean field. The detailed analysis of the role of electron-electron interaction in the calculation of the matrix elements of the velocity operator is given. It is shown that in the one-electron random phase approximation the single-particle conductive electron wave functions in the field of fixed ions should be used. The possibility of considering the exchange and correlation effects by means of an amendment to a local function field is discussed.

Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles

NASA Astrophysics Data System (ADS)

Li, Guo; Rangel, Tonatiuh; Liu, Zhen-Fei; Cooper, Valentino R.; Neaton, Jeffrey B.

2016-03-01

Using density functional theory (DFT) with a van der Waals density functional, we calculate the adsorption energetics and geometry of benzenediamine (BDA) molecules on Au(111) surfaces. Our results demonstrate that the reported self-assembled linear chain structure of BDA, stabilized via hydrogen bonds between amine groups, is energetically favored over previously studied monomeric phases. Moreover, using a model, which includes nonlocal polarization effects from the substrate and the neighboring molecules and incorporates many-body perturbation theory calculations within the GW approximation, we obtain approximate self-energy corrections to the DFT highest occupied molecular orbital (HOMO) energy associated with BDA adsorbate phases. We find that, independent of coverage, the HOMO energy of the linear chain phase is lower relative to the Fermi energy than that of the monomer phase, and in good agreement with values measured with ultraviolet photoelectron spectroscopy and x-ray photoelectron spectroscopy.

Advanced numerical methods for three dimensional two-phase flow calculations

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

Toumi, I.; Caruge, D.

1997-07-01

This paper is devoted to new numerical methods developed for both one and three dimensional two-phase flow calculations. These methods are finite volume numerical methods and are based on the use of Approximate Riemann Solvers concepts to define convective fluxes versus mean cell quantities. The first part of the paper presents the numerical method for a one dimensional hyperbolic two-fluid model including differential terms as added mass and interface pressure. This numerical solution scheme makes use of the Riemann problem solution to define backward and forward differencing to approximate spatial derivatives. The construction of this approximate Riemann solver uses anmore » extension of Roe`s method that has been successfully used to solve gas dynamic equations. As far as the two-fluid model is hyperbolic, this numerical method seems very efficient for the numerical solution of two-phase flow problems. The scheme was applied both to shock tube problems and to standard tests for two-fluid computer codes. The second part describes the numerical method in the three dimensional case. The authors discuss also some improvements performed to obtain a fully implicit solution method that provides fast running steady state calculations. Such a scheme is not implemented in a thermal-hydraulic computer code devoted to 3-D steady-state and transient computations. Some results obtained for Pressurised Water Reactors concerning upper plenum calculations and a steady state flow in the core with rod bow effect evaluation are presented. In practice these new numerical methods have proved to be stable on non staggered grids and capable of generating accurate non oscillating solutions for two-phase flow calculations.« less

Extension of geometrical-optics approximation to on-axis Gaussian beam scattering. I. By a spherical particle.

PubMed

Xu, Feng; Ren, Kuan Fang; Cai, Xiaoshu

2006-07-10

The geometrical-optics approximation of light scattering by a transparent or absorbing spherical particle is extended from plane wave to Gaussian beam incidence. The formulas for the calculation of the phase of each ray and the divergence factor are revised, and the interference of all the emerging rays is taken into account. The extended geometrical-optics approximation (EGOA) permits one to calculate the scattering diagram in all directions from 0 degrees to 180 degrees. The intensities of the scattered field calculated by the EGOA are compared with those calculated by the generalized Lorenz-Mie theory, and good agreement is found. The surface wave effect in Gaussian beam scattering is also qualitatively analyzed by introducing a flux ratio factor. The approach proposed is particularly important to the further extension of the geometrical-optics approximation to the scattering of large spheroidal particles.

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

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

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

1997-09-01

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

Modelling Equilibrium and Fractional Crystallization in the System MgO-FeO-CaO-Al2O3-SiO2

NASA Technical Reports Server (NTRS)

Herbert, F.

1985-01-01

A mathematical modelling technique for use in petrogenesis calculations in the system MgO-FeO-CaO-Al2O3-SiO2 is reported. Semiempirical phase boundary and elemental distribution information was combined with mass balance to compute approximate equilibrium crystallization paths for arbitrary system compositions. The calculation is applicable to a range of system compositions and fractionation calculations are possible. The goal of the calculation is the computation of the composition and quantity of each phase present as a function of the degree of solidification. The degree of solidification is parameterized by the heat released by the solidifying phases. The mathematical requirement for the solution of this problem is: (1) An equation constraining the composition of the magma for each solid phase in equilibrium with the liquidus phase, and (2) an equation for each solid phase and each component giving the distribution of that element between that phase and the magma.

40 CFR 86.158-08 - Supplemental Federal Test Procedures; overview.

Code of Federal Regulations, 2011 CFR

2011-07-01

... analytical system shall be configured to calculate THC for the US06 City phase and the US06 Highway phase as... °F, 100 grains of water/pound of dry air (approximately 40 percent relative humidity), and a solar...

40 CFR 86.158-08 - Supplemental Federal Test Procedures; overview.

Code of Federal Regulations, 2010 CFR

2010-07-01

... analytical system shall be configured to calculate THC for the US06 City phase and the US06 Highway phase as... °F, 100 grains of water/pound of dry air (approximately 40 percent relative humidity), and a solar...

Chiral symmetry restoration at finite temperature and chemical potential in the improved ladder approximation

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

Taniguchi, Y.; Yoshida, Y.

1997-02-01

The chiral symmetry of QCD is studied at finite temperature and chemical potential using the Schwinger-Dyson equation in the improved ladder approximation. We calculate three order parameters: the vacuum expectation value of the quark bilinear operator, the pion decay constant, and the quark mass gap. We have a second order phase transition at the temperature T{sub c}=169 MeV along the zero chemical potential line, and a first order phase transition at the chemical potential {mu}{sub c}=598 MeV along the zero temperature line. We also calculate the critical exponents of the three order parameters. {copyright} {ital 1997} {ital The American Physicalmore » Society}« less

Pressure induced structural phase transition in solid oxidizer KClO3: A first-principles study

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Ghule, Vikas D.; Vaitheeswaran, G.

2013-05-01

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P21/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

Pressure induced structural phase transition in solid oxidizer KClO3: a first-principles study.

PubMed

Yedukondalu, N; Ghule, Vikas D; Vaitheeswaran, G

2013-05-07

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P2(1)/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

An approximate classical unimolecular reaction rate theory

NASA Astrophysics Data System (ADS)

Zhao, Meishan; Rice, Stuart A.

1992-05-01

We describe a classical theory of unimolecular reaction rate which is derived from the analysis of Davis and Gray by use of simplifying approximations. These approximations concern the calculation of the locations of, and the fluxes of phase points across, the bottlenecks to fragmentation and to intramolecular energy transfer. The bottleneck to fragment separation is represented as a vibration-rotation state dependent separatrix, which approximation is similar to but extends and improves the approximations for the separatrix introduced by Gray, Rice, and Davis and by Zhao and Rice. The novel feature in our analysis is the representation of the bottlenecks to intramolecular energy transfer as dividing surfaces in phase space; the locations of these dividing surfaces are determined by the same conditions as locate the remnants of robust tori with frequency ratios related to the golden mean (in a two degree of freedom system these are the cantori). The flux of phase points across each dividing surface is calculated with an analytic representation instead of a stroboscopic mapping. The rate of unimolecular reaction is identified with the net rate at which phase points escape from the region of quasiperiodic bounded motion to the region of free fragment motion by consecutively crossing the dividing surfaces for intramolecular energy exchange and the separatrix. This new theory generates predictions of the rates of predissociation of the van der Waals molecules HeI2, NeI2 and ArI2 which are in very good agreement with available experimental data.

Pasta phases in core-collapse supernova matter

NASA Astrophysics Data System (ADS)

Pais, Helena; Chiacchiera, Silvia; Providência, Constança

2016-04-01

The pasta phase in core-collapse supernova matter (finite temperatures and fixed proton fractions) is studied within relativistic mean field models. Three different calculations are used for comparison, the Thomas-Fermi (TF), the Coexisting Phases (CP) and the Compressible Liquid Drop (CLD) approximations. The effects of including light clusters in nuclear matter and the densities at which the transitions between pasta configurations and to uniform matter occur are also investigated. The free energy and pressure, in the space of particle number densities and temperatures expected to cover the pasta region, are calculated. Finally, a comparison with a finite temperature Skyrme-Hartree-Fock calculation is drawn.

Diamond-like phases formed from fullerene-like clusters

NASA Astrophysics Data System (ADS)

Belenkov, E. A.; Greshnyakov, V. A.

2015-11-01

The geometrically optimized structure and properties of thirteen diamond-like carbon phases formed by linking or combining fullerene-like clusters (C4, C6, C8, C12, C16, C24, or C48) have been investigated. Atoms in the structures of these phases are located in crystallographically equivalent positions. The calculations have been performed using the density functional theory in the generalized gradient approximation. The calculated values of the structural characteristics and properties (sublimation energies, bulk moduli, band gaps, X-ray diffraction patterns) of the studied diamond-like phases differ significantly from the corresponding values for cubic diamond.

Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional

NASA Astrophysics Data System (ADS)

Shahi, Chandra; Sun, Jianwei; Perdew, John P.

2018-03-01

Most of the group IV, III-V, and II-VI compounds crystallize in semiconductor structures under ambient conditions. Upon application of pressure, they undergo structural phase transitions to more closely packed structures, sometimes metallic phases. We have performed density functional calculations using projector augmented wave (PAW) pseudopotentials to determine the transition pressures for these transitions within the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA. LDA underestimates the transition pressure for most of the studied materials. PBE under- or overestimates in many cases. SCAN typically corrects the errors of LDA and PBE for the transition pressure. The accuracy of SCAN is comparable to that of computationally expensive methods like the hybrid functional HSE06, the random phase approximation (RPA), and quantum Monte Carlo (QMC), in cases where calculations with these methods have been reported, but at a more modest computational cost. The improvement from LDA to PBE to SCAN is especially clearcut and dramatic for covalent semiconductor-metal transitions, as for Si and Ge, where it reflects the increasing relative stabilization of the covalent semiconducting phases under increasing functional sophistication.

Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.

PubMed

Heßelmann, Andreas

2015-04-14

Molecular excitation energies have been calculated with time-dependent density-functional theory (TDDFT) using random-phase approximation Hessians augmented with exact exchange contributions in various orders. It has been observed that this approach yields fairly accurate local valence excitations if combined with accurate asymptotically corrected exchange-correlation potentials used in the ground-state Kohn-Sham calculations. The inclusion of long-range particle-particle with hole-hole interactions in the kernel leads to errors of 0.14 eV only for the lowest excitations of a selection of three alkene, three carbonyl, and five azabenzene molecules, thus surpassing the accuracy of a number of common TDDFT and even some wave function correlation methods. In the case of long-range charge-transfer excitations, the method typically underestimates accurate reference excitation energies by 8% on average, which is better than with standard hybrid-GGA functionals but worse compared to range-separated functional approximations.

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

Calero, C.; Knorowski, C.; Travesset, A.

We investigate a general method to calculate the free energy of crystalline solids by considering the harmonic approximation and quasistatically switching the anharmonic contribution. The advantage of this method is that the harmonic approximation provides an already very accurate estimate of the free energy, and therefore the anharmonic term is numerically very small and can be determined to high accuracy. We further show that the anharmonic contribution to the free energy satisfies a number of exact inequalities that place constraints on its magnitude and allows approximate but fast and accurate estimates. The method is implemented into a readily available generalmore » software by combining the code HOODLT (Highly Optimized Object Oriented Dynamic Lattice Theory) for the harmonic part and the molecular dynamics (MD) simulation package HOOMD-blue for the anharmonic part. We use the method to calculate the low temperature phase diagram for Lennard-Jones particles. We demonstrate that hcp is the equilibrium phase at low temperature and pressure and obtain the coexistence curve with the fcc phase, which exhibits reentrant behavior. Furthermore, several implications of the method are discussed.« less

First-principles calculations on the four phases of BaTiO3.

PubMed

Evarestov, Robert A; Bandura, Andrei V

2012-04-30

The calculations based on linear combination of atomic orbitals basis functions as implemented in CRYSTAL09 computer code have been performed for cubic, tetragonal, orthorhombic, and rhombohedral modifications of BaTiO(3) crystal. Structural and electronic properties as well as phonon frequencies were obtained using local density approximation, generalized gradient approximation, and hybrid exchange-correlation density functional theory (DFT) functionals for four stable phases of BaTiO(3). A comparison was made between the results of different DFT techniques. It is concluded that the hybrid PBE0 [J. P. Perdew, K. Burke, M. Ernzerhof, J. Chem. Phys. 1996, 105, 9982.] functional is able to predict correctly the structural stability and phonon properties both for cubic and ferroelectric phases of BaTiO(3). The comparative phonon symmetry analysis in BaTiO(3) four phases has been made basing on the site symmetry and irreducible representation indexes for the first time. Copyright © 2012 Wiley Periodicals, Inc.

Crystal structure and phase stability in Fe{sub 1{minus}x}Co{sub x} from AB initio theory

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

Soederlind, P.; Abrikosov, I.A.; James, P.

1996-06-01

For alloys between Fe and Co, their magnetic properties determine their structure. From the occupation of d states, a phase diagram is expected which depend largely on the spin polarization. A method more elaborate than canonical band models is used to calculate the spin moment and crystal structure energies. This method was the multisublattice generalization of the coherent potential approximation in conjunction with the Linear-Muffin-Tin-Orbital method in the atomic sphere approximation. To treat itinerant magnetism, the Vosko-Wilk-Nusair parameterization was used for the local spin density approximation. The fcc, bcc, and hcp phases were studied as completely random alloys, while themore » {alpha}{prime} phase for off-stoichiometries were considered as partially ordered. Results are compared with experiment and canonical band model.« less

Low-lying dipole modes in 26,28Ne in the quasiparticle relativistic random phase approximation

NASA Astrophysics Data System (ADS)

Cao, Li-Gang; Ma, Zhong-Yu

2005-03-01

The low-lying isovector dipole strengths in the neutron-rich nuclei 26Ne and 28Ne are investigated in the quasiparticle relativistic random phase approximation. Nuclear ground-state properties are calculated in an extended relativistic mean field theory plus Bardeen-Cooper-Schrieffer (BCS) method where the contribution of the resonant continuum to pairing correlations is properly treated. Numerical calculations are tested in the case of isovector dipole and isoscalar quadrupole modes in the neutron-rich nucleus 22O. It is found that in the present calculation, low-lying isovector dipole strengths at Ex<10MeV in nuclei 26Ne and 26Ne exhaust about 4.9% and 5.8% of the Thomas-Reiche-Kuhn dipole sum rule, respectively. The centroid energy of the low-lying dipole excitation is located at 8.3 MeV in 26Ne and 7.9 MeV in 28Ne.

Multiple scattered radiation emerging from continental haze layers. 1: Radiance, polarization, and neutral points

NASA Technical Reports Server (NTRS)

Kattawar, G. W.; Plass, G. N.; Hitzfelder, S. J.

1975-01-01

The complete radiation field is calculated for scattering layers of various optical thicknesses. Results obtained for Rayleigh and haze scattering are compared. Calculated radiances show differences as large as 23% compared to the approximate scalar theory of radiative transfer, while the same differences are approximately 0.1% for a continental haze phase function. The polarization of reflected and transmitted radiation is given for various optical thicknesses, solar zenith angles, and surface albedos. Two types of neutral points occur for aerosol phase functions. Rayleigh-like neutral points arise from zero polarization that occurs at scattering angles of 0 deg and 180 deg. For Rayleigh phase functions, the position of these points varies with the optical thickness of the scattering layer. Non-Rayleigh neutral points are associated with the zeros of polarization which occur between the end points of the single scattering curve, and are found over a wide range of azimuthal angles.

Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study

NASA Astrophysics Data System (ADS)

Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

2016-12-01

We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P42/ mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange correlation energy we used the local density approximation (LDA) of Ceperley and Alder (CA). Two phase transformations are successfully observed through the simulations. The structures of XF2-type compounds crystallize in rutile-type structure. NiF2 undergoes phase transformations from the tetragonal rutile-type structure with space group P42/ mnm to orthorhombic CaCl2-type structure with space group Pnnm and from this orthorhombic phase to monoclinic structure with space group C2/ m at 152 GPa and 360 GPa, respectively. These phase changes are also studied by total energy and enthalpy calculations. According to these calculations, we perdict these phase transformations at about 1.85 and 30 GPa.

Phase stability of transition metals and alloys

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

Hixson, R.S.; Schiferl, D.; Wills, J.M.

1997-06-01

This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). This project was focused on resolving unexplained differences in calculated and measured phase transition pressures in transition metals. Part of the approach was to do new, higher accuracy calculations of transmission pressures for group 4B and group 6B metals. Theory indicates that the transition pressures for these baseline metals should change if alloyed with a d-electron donor metal, and calculations done using the Local Density Approximation (LDA) and the Virtual Crystal Approximation (VCA) indicate that this is true. Alloymore » systems were calculated for Ti, Zr and Hf based alloys with various solute concentrations. The second part of the program was to do new Diamond Anvil Cell (DAC) measurements to experimentally verify calculational results. Alloys were prepared for these systems with grain size suitable for Diamond Anvil Cell experiments. Experiments were done on pure Ti as well as Ti-V and Ti-Ta alloys. Measuring unambiguous transition pressures for these systems proved difficult, but a new technique developed yielded good results.« less

Pressure-Induced Structural Phase Transition in CeNi: X-ray and Neutron Scattering Studies and First-Principles Calculations

DOE PAGES

Mirmelstein, A.; Podlesnyak, Andrey A.; dos Santos, Antonio M.; ...

2015-08-03

The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is then analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated withmore » the phase transition.« less

Scalar Dissipation Modeling for Passive and Active Scalars: a priori Study Using Direct Numerical Simulation

NASA Technical Reports Server (NTRS)

Selle, L. C.; Bellan, Josette

2006-01-01

Transitional databases from Direct Numerical Simulation (DNS) of three-dimensional mixing layers for single-phase flows and two-phase flows with evaporation are analyzed and used to examine the typical hypothesis that the scalar dissipation Probability Distribution Function (PDF) may be modeled as a Gaussian. The databases encompass a single-component fuel and four multicomponent fuels, two initial Reynolds numbers (Re), two mass loadings for two-phase flows and two free-stream gas temperatures. Using the DNS calculated moments of the scalar-dissipation PDF, it is shown, consistent with existing experimental information on single-phase flows, that the Gaussian is a modest approximation of the DNS-extracted PDF, particularly poor in the range of the high scalar-dissipation values, which are significant for turbulent reaction rate modeling in non-premixed flows using flamelet models. With the same DNS calculated moments of the scalar-dissipation PDF and making a change of variables, a model of this PDF is proposed in the form of the (beta)-PDF which is shown to approximate much better the DNS-extracted PDF, particularly in the regime of the high scalar-dissipation values. Several types of statistical measures are calculated over the ensemble of the fourteen databases. For each statistical measure, the proposed (beta)-PDF model is shown to be much superior to the Gaussian in approximating the DNS-extracted PDF. Additionally, the agreement between the DNS-extracted PDF and the (beta)-PDF even improves when the comparison is performed for higher initial Re layers, whereas the comparison with the Gaussian is independent of the initial Re values. For two-phase flows, the comparison between the DNS-extracted PDF and the (beta)-PDF also improves with increasing free-stream gas temperature and mass loading. The higher fidelity approximation of the DNS-extracted PDF by the (beta)-PDF with increasing Re, gas temperature and mass loading bodes well for turbulent reaction rate modeling.

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

NASA Astrophysics Data System (ADS)

Doi, Shotaro; Akai, Hisazumi

2014-03-01

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

Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo

DOE PAGES

Luo, Ye; Benali, Anouar; Shulenburger, Luke; ...

2016-11-24

Titanium dioxide, TiO 2, has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of applications utilize the naturally existing phases: rutile, anatase and brookite. In spite of the simple form of TiO 2 and its wide uses, there is long- standing disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We include temperature effects by calculating the Helmholtz free energy includingmore » both internal energy corrected by QMC and vibrational contributions from phonon calculations within the quasi harmonic approximation via density functional perturbation theory. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean- field calculations. Furthermore, at elevated temperatures, rutile becomes the most stable phase. For all finite temperatures, brookite is always the least stable phase.« less

Restoring the Pauli principle in the random phase approximation ground state

NASA Astrophysics Data System (ADS)

Kosov, D. S.

2017-12-01

Random phase approximation ground state contains electronic configurations where two (and more) identical electrons can occupy the same molecular spin-orbital violating the Pauli exclusion principle. This overcounting of electronic configurations happens due to quasiboson approximation in the treatment of electron-hole pair operators. We describe the method to restore the Pauli principle in the RPA wavefunction. The proposed theory is illustrated by the calculations of molecular dipole moments and electronic kinetic energies. The Hartree-Fock based RPA, which is corrected for the Pauli principle, gives the results of comparable accuracy with Møller-Plesset second order perturbation theory and coupled-cluster singles and doubles method.

A Gaussian Approximation Potential for Silicon

NASA Astrophysics Data System (ADS)

Bernstein, Noam; Bartók, Albert; Kermode, James; Csányi, Gábor

We present an interatomic potential for silicon using the Gaussian Approximation Potential (GAP) approach, which uses the Gaussian process regression method to approximate the reference potential energy surface as a sum of atomic energies. Each atomic energy is approximated as a function of the local environment around the atom, which is described with the smooth overlap of atomic environments (SOAP) descriptor. The potential is fit to a database of energies, forces, and stresses calculated using density functional theory (DFT) on a wide range of configurations from zero and finite temperature simulations. These include crystalline phases, liquid, amorphous, and low coordination structures, and diamond-structure point defects, dislocations, surfaces, and cracks. We compare the results of the potential to DFT calculations, as well as to previously published models including Stillinger-Weber, Tersoff, modified embedded atom method (MEAM), and ReaxFF. We show that it is very accurate as compared to the DFT reference results for a wide range of properties, including low energy bulk phases, liquid structure, as well as point, line, and plane defects in the diamond structure.

Analytic Interatomic Forces in the Random Phase Approximation

NASA Astrophysics Data System (ADS)

Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg

2017-03-01

We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the G W approximation. This relationship allows us to derive compact equations for the RPA interatomic forces. We also show that position dependent overlap operators are elegantly incorporated in the present framework. The RPA force equations have been implemented in the projector augmented wave formalism, and we present illustrative applications, including ab initio molecular dynamics simulations, the calculation of phonon dispersion relations for diamond and graphite, as well as structural relaxations for water on boron nitride. The present derivation establishes a concise framework for forces within perturbative approaches and is also applicable to more involved approximations for the correlation energy.

Ferromagnetic Phase Stability, Magnetic, Electronic, Elasto-Mechanical and Thermodynamic Properties of BaCmO3 Perovskite Oxide

NASA Astrophysics Data System (ADS)

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Parey, Vanshree

2018-04-01

The structural, electronic, elasto-mechanical and thermodynamic properties of cubic ABO3 perovskites BaCmO3 has been successfully calculated within density functional theory via full potential linearized augmented plane wave. The structural study divulges ferromagnetic stability for the compound. For the precise calculation of electronic and magnetic properties a generalized gradient approximation (GGA), and a Hubbard approximation (GGA + U), (modified Becke Johnson approximation) mBJ have been incorporated. The electronic study portrays the half-metallic nature for the compound in all the approximations. The calculated magnetic moment with different approximations was found to be large and with an integer value of 6 μ b, this integer value of magnetic moment also proves the half-metallic nature for BaCmO3. The calculated elastic constants have been used to predict mechanical properties like the Young modulus (Y), the Shear modulus (G) and the Poisson ratio (ν). The calculated B/G and Cauchy pressure (C12-C44) present the brittle nature for BaCmO3. The thermodynamic parameters like heat capacity, thermal expansion, and Debye temperature have been calculated and examined in the temperature range of 0 K to 700 K and pressure between 0 GPa and 40 GPa. The melting temperature was also calculated and was found to be 1847 ± 300 K.

Stability of smectic phases in hard-rod mixtures

NASA Astrophysics Data System (ADS)

Martínez-Ratón, Yuri; Velasco, Enrique; Mederos, Luis

2005-09-01

Using density-functional theory, we have analyzed the phase behavior of binary mixtures of hard rods of different lengths and diameters. Previous studies have shown a strong tendency of smectic phases of these mixtures to segregate and, in some circumstances, to form microsegregated phases. Our focus in the present work is on the formation of columnar phases which some studies, under some approximations, have shown to become thermodynamically stable prior to crystallization. Specifically we focus on the relative stability between smectic and columnar phases, a question not fully addressed in previous work. Our analysis is based on two complementary perspectives: on the one hand, an extended Onsager theory, which includes the full orientational degrees of freedom but with spatial and orientational correlations being treated in an approximate manner; on the other hand, we formulate a Zwanzig approximation of fundamental-measure theory on hard parallelepipeds, whereby orientations are restricted to be only along three mutually orthogonal axes, but correlations are faithfully represented. In the latter case novel, complete phase diagrams containing regions of stability of liquid-crystalline phases are calculated. Our findings indicate that the restricted-orientation approximation enhances the stability of columnar phases so as to preempt smectic order completely while, in the framework of the extended Onsager model, with full orientational degrees of freedom taken into account, columnar phases may preempt a large region of smectic stability in some mixtures, but some smectic order still persists.

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.

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).

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.

Investigation of structural stability and elastic properties of CrH and MnH: A first principles study

NASA Astrophysics Data System (ADS)

Kanagaprabha, S.; Rajeswarapalanichamy, R.; Sudhapriyanga, G.; Murugan, A.; Santhosh, M.; Iyakutti, K.

2015-06-01

The structural and mechanical properties of CrH and MnH are investigated using first principles calculation based on density functional theory as implemented in VASP code with generalized gradient approximation. The calculated ground state properties are in good agreement with previous experimental and other theoretical results. A structural phase transition from NaCl to NiAs phase at a pressure of 76 GPa is predicted for both CrH and MnH.

Hybrid sp2+sp3 carbon phases created from carbon nanotubes

NASA Astrophysics Data System (ADS)

Tingaev, M. I.; Belenkov, E. A.

2017-11-01

Using the density functional theory in the gradient approximation (DFT-GGA) methods was calculated the geometrically optimized structure and electronic properties for six new hybrid carbon phases. These hybrid phases consists of atoms in three - and four-coordinated (sp2+sp3-hybridized) states. The initial structure of the carbon phases was constructed by partial cross-linking of (8,0) carbon nanotube bundles. Sublimation energies calculated for hybrid phases above the sublimation energy of cubic diamond, however, fall into the range of values typical for carbon materials, which are stable under normal conditions. The density of electronic states at the Fermi energy for the two phases is non-zero and these phases should have metallic properties. The other hybrid phases should be semiconductors with a band gap from 0.5 to 1.1 eV.

Thermal conductivity of wurtzite and zinc blende cubic phases of BeO from ab initio calculations

NASA Astrophysics Data System (ADS)

Malakkal, Linu; Szpunar, Barbara; Siripurapu, Ravi Kiran; Zuniga, Juan Carlos; Szpunar, Jerzy A.

2017-03-01

The structural, mechanical, thermal and thermodynamic properties of Beryllium oxide (BeO) in the zinc blende (ZB) and wurtzite (WZ) form have been calculated using the density functional theory (DFT) in the general gradient approximation (GGA). The ground state structural and elastic properties of wurtzite BeO (w-BeO) is calculated using the new GGA ultrasoft pseudopotentials for solids (pbesol); the simulated results have shown excellent agreement with the experiments. The thermodynamic properties are studied using quasi-harmonic approximation (QHA), and the predicted properties agree well for the WZ phase for which the experimental data are available, while for ZB phase it remains to be validated with future experiments. Both Boltzmann transport equation (BTE) and Slack model were used to calculate the lattice thermal conductivity of wurtzite BeO (w-BeO). Furthermore, the thermal conductivity along the crystallographic 'a' and 'c' axis of wurtzite BeO is investigated using BTE. Our calculation of w-BeO agrees well with the available experimental measurements. Apart from these studies on w-BeO, we have also compared the mechanical, structural and phonon dispersions of z-BeO with previously reported theoretical studies. Additionally we report the volume thermal expansion and the heat capacity at constant pressure of z-BeO for the first time and the bulk thermal conductivity of zinc blende BeO (z-BeO) using BTE.

Calculations of Hubbard U from first-principles

NASA Astrophysics Data System (ADS)

Aryasetiawan, F.; Karlsson, K.; Jepsen, O.; Schönberger, U.

2006-09-01

The Hubbard U of the 3d transition metal series as well as SrVO3 , YTiO3 , Ce, and Gd has been estimated using a recently proposed scheme based on the random-phase approximation. The values obtained are generally in good accord with the values often used in model calculations but for some cases the estimated values are somewhat smaller than those used in the literature. We have also calculated the frequency-dependent U for some of the materials. The strong frequency dependence of U in some of the cases considered in this paper suggests that the static value of U may not be the most appropriate one to use in model calculations. We have also made comparison with the constrained local density approximation (LDA) method and found some discrepancies in a number of cases. We emphasize that our scheme and the constrained local density approximation LDA method theoretically ought to give similar results and the discrepancies may be attributed to technical difficulties in performing calculations based on currently implemented constrained LDA schemes.

Superconductivity in 2D and nearly 2D: A Conserving Description

NASA Astrophysics Data System (ADS)

Deisz, John; Hess, Daryl; Serene, Joe

1998-03-01

In a previous work,(J.J. Deisz, D.W. Hess, and J.W. Serene, Phys. Rev. Lett., to appear.) we used a 2D Hubbard model with an attractive interaction to explicitly show that a superconducting state in the fluctuation exchange approximation (FEA) could be detected from self-consistent calculations of the internal energy and free energy as a function of a threaded flux. The FEA is a conserving approximation beyond mean field theory that includes the exchange of Cooper pair, density, and spin fluctuations. Here, we present extensions of our previous calculations and show a phase diagram as a function of interaction strength and density. We discuss the nature of the FEA phase transition in 2D and focus on how it changes with increasing coupling between planes.

All-electron GW quasiparticle band structures of group 14 nitride compounds

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

Chu, Iek-Heng; Cheng, Hai-Ping, E-mail: cheng@qtp.ufl.edu; Kozhevnikov, Anton

We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γmore » point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.« less

QRAP: A numerical code for projected (Q)uasiparticle (RA)ndom (P)hase approximation

NASA Astrophysics Data System (ADS)

Samana, A. R.; Krmpotić, F.; Bertulani, C. A.

2010-06-01

A computer code for quasiparticle random phase approximation - QRPA and projected quasiparticle random phase approximation - PQRPA models of nuclear structure is explained in details. The residual interaction is approximated by a simple δ-force. An important application of the code consists in evaluating nuclear matrix elements involved in neutrino-nucleus reactions. As an example, cross sections for 56Fe and 12C are calculated and the code output is explained. The application to other nuclei and the description of other nuclear and weak decay processes are also discussed. Program summaryTitle of program: QRAP ( Quasiparticle RAndom Phase approximation) Computers: The code has been created on a PC, but also runs on UNIX or LINUX machines Operating systems: WINDOWS or UNIX Program language used: Fortran-77 Memory required to execute with typical data: 16 Mbytes of RAM memory and 2 MB of hard disk space No. of lines in distributed program, including test data, etc.: ˜ 8000 No. of bytes in distributed program, including test data, etc.: ˜ 256 kB Distribution format: tar.gz Nature of physical problem: The program calculates neutrino- and antineutrino-nucleus cross sections as a function of the incident neutrino energy, and muon capture rates, using the QRPA or PQRPA as nuclear structure models. Method of solution: The QRPA, or PQRPA, equations are solved in a self-consistent way for even-even nuclei. The nuclear matrix elements for the neutrino-nucleus interaction are treated as the beta inverse reaction of odd-odd nuclei as function of the transfer momentum. Typical running time: ≈ 5 min on a 3 GHz processor for Data set 1.

An ab initio study on the structural, electronic and mechanical properties of quaternary full-Heusler alloys FeMnCrSn and FeMnCrSb

NASA Astrophysics Data System (ADS)

Erkişi, Aytaç

2018-06-01

The quaternary full Heusler alloys FeMnCrSn and FeMnCrSb, which have face-centred cubic (FCC) crystal structure and conform to ? space group with 216 space number, have been investigated using Generalised Gradient Approximation (GGA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. These alloys are considered in ferromagnetic (FM) order. After the investigation of structural stability of these alloys, their mechanical and thermal properties and also electronic band structures have been examined. The calculated spin-polarised electronic band structures and total electronic density of states (DOS) within GGA approximation show that these alloys can exhibit both metallic and half-metallic characters in different structural phases. The calculated formation enthalpies and the plotted energy-volume graphs show that Type-III phase is most stable structural phase for these materials. Also, FeMnCrSb alloy in Type-I/Type-III phases and FeMnCrSn alloy in Type-III phase show half-metallic behaviour with integer total magnetic moments almost 2 and 1 μB per formula unit, respectively, since there are band gaps observed in spin-down states, whereas they have metallic behaviour in majority bands. Other structural phases of both systems are also metallic. Moreover, the calculated elastic constants and the estimated anisotropy shear factors indicate that these materials are stable mechanically in all of three phases except FeMnCrSn in Type-I phase that does not satisfy Born stability criteria in this phase and have high anisotropic behaviour.

Uniform semiclassical sudden approximation for rotationally inelastic scattering

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

Korsch, H.J.; Schinke, R.

1980-08-01

The infinite-order-sudden (IOS) approximation is investigated in the semiclassical limit. A simplified IOS formula for rotationally inelastic differential cross sections is derived involving a uniform stationary phase approximation for two-dimensional oscillatory integrals with two stationary points. The semiclassical analysis provides a quantitative description of the rotational rainbow structure in the differential cross section. The numerical calculation of semiclassical IOS cross sections is extremely fast compared to numerically exact IOS methods, especially if high ..delta..j transitions are involved. Rigid rotor results for He--Na/sub 2/ collisions with ..delta..j< or approx. =26 and for K--CO collisions with ..delta..j< or approx. =70 show satisfactorymore » agreement with quantal IOS calculations.« less

Interfacial condensation induced by sub-cooled liquid jet

NASA Astrophysics Data System (ADS)

Rame, Enrique; Balasubramaniam, R.

2016-11-01

When a sub-cooled liquid jet impinges on the free surface between a liquid and its vapor, vapor will condense at a rate dependent on the sub-cooling, the jet strength and fluid properties. In 1966 and during the examination of a different type of condensation flow, Shekriladeze found an approximate result, valid at large condensation rates, that decouples the flow in the liquid phase from that of the vapor, without putting it in the context of a formal asymptotic approximation. In this talk we will develop an asymptotic approximation that contains Shekriladze's result, and extend the calculations to the case when a non-condensable gas is present in the vapor phase.

A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane.

PubMed

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2013-05-14

We report a detailed theoretical study of the structural and vibrational properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation, the generalized gradient approximation, or with a correction to include van der Waals interactions. Our calculated equilibrium lattice parameters and volume using a dispersion correction are found to be in reasonable agreement with the experimental results. Also, our calculations reproduce the experimental trends in the structural properties at high pressure. We found a discontinuity in the bond length, bond angles, and also a weakening of hydrogen bond strength in the pressure range from 10 to 12 GPa, picturing the structural transition from phase I to phase II. Moreover, we predict the elastic constants of solid nitromethane and find that the corresponding bulk modulus is in good agreement with experiments. The calculated elastic constants show an order of C11> C22 > C33, indicating that the material is more compressible along the c-axis. We also calculated the zone center vibrational frequencies and discuss the internal and external modes of this material under pressure. From this, we found the softening of lattice modes around 8-11 GPa. We have also attempted the quasiparticle band structure of solid nitromethane with the G0W0 approximation and found that nitromethane is an indirect band gap insulator with a value of the band gap of about 7.8 eV with G0W0 approximation. Finally, the optical properties of this material, namely the absorptive and dispersive part of the dielectric function, and the refractive index and absorption spectra are calculated and the contribution of different transition peaks of the absorption spectra are analyzed. The static dielectric constant and refractive indices along the three inequivalent crystallographic directions indicate that this material has a considerable optical anisotropy.

Improved phase shift approach to the energy correction of the infinite order sudden approximation

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

Chang, B.; Eno, L.; Rabitz, H.

1980-07-15

A new method is presented for obtaining energy corrections to the infinite order sudden (IOS) approximation by incorporating the effect of the internal molecular Hamiltonian into the IOS wave function. This is done by utilizing the JWKB approximation to transform the Schroedinger equation into a differential equation for the phase. It is found that the internal Hamiltonian generates an effective potential from which a new improved phase shift is obtained. This phase shift is then used in place of the IOS phase shift to generate new transition probabilities. As an illustration the resulting improved phase shift (IPS) method is appliedmore » to the Secrest--Johnson model for the collinear collision of an atom and diatom. In the vicinity of the sudden limit, the IPS method gives results for transition probabilities, P/sub n/..-->..n+..delta..n, in significantly better agreement with the 'exact' close coupling calculations than the IOS method, particularly for large ..delta..n. However, when the IOS results are not even qualitatively correct, the IPS method is unable to satisfactorily provide improvements.« less

Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials

NASA Astrophysics Data System (ADS)

Jin, Ye; Yang, Yang; Zhang, Du; Peng, Degao; Yang, Weitao

2017-10-01

The optimized effective potential (OEP) that gives accurate Kohn-Sham (KS) orbitals and orbital energies can be obtained from a given reference electron density. These OEP-KS orbitals and orbital energies are used here for calculating electronic excited states with the particle-particle random phase approximation (pp-RPA). Our calculations allow the examination of pp-RPA excitation energies with the exact KS density functional theory (DFT). Various input densities are investigated. Specifically, the excitation energies using the OEP with the electron densities from the coupled-cluster singles and doubles method display the lowest mean absolute error from the reference data for the low-lying excited states. This study probes into the theoretical limit of the pp-RPA excitation energies with the exact KS-DFT orbitals and orbital energies. We believe that higher-order correlation contributions beyond the pp-RPA bare Coulomb kernel are needed in order to achieve even higher accuracy in excitation energy calculations.

Predicting major element mineral/melt equilibria - A statistical approach

NASA Technical Reports Server (NTRS)

Hostetler, C. J.; Drake, M. J.

1980-01-01

Empirical equations have been developed for calculating the mole fractions of NaO0.5, MgO, AlO1.5, SiO2, KO0.5, CaO, TiO2, and FeO in a solid phase of initially unknown identity given only the composition of the coexisting silicate melt. The approach involves a linear multivariate regression analysis in which solid composition is expressed as a Taylor series expansion of the liquid compositions. An internally consistent precision of approximately 0.94 is obtained, that is, the nature of the liquidus phase in the input data set can be correctly predicted for approximately 94% of the entries. The composition of the liquidus phase may be calculated to better than 5 mol % absolute. An important feature of this 'generalized solid' model is its reversibility; that is, the dependent and independent variables in the linear multivariate regression may be inverted to permit prediction of the composition of a silicate liquid produced by equilibrium partial melting of a polymineralic source assemblage.

Absence of B1-B2 structural transition in lithium halides under hydrostatic pressure

NASA Astrophysics Data System (ADS)

de Coss, Romeo; Murrieta, Gabriel

2005-03-01

We have investigated the B1-B2 structural transition in LiF, LiCl, LiBr, and LiI under hydrostatic pressure by means of first-principles total-energy calculations using the Full- Potential LAPW method. In order to analyze the gradient effects, we have performed calculations using the local density approximation (LDA) and the generalized gradient approximation (GGA), for the exchange and correlation potential. In agreement with the experimental observations, we find that even for pressures higher than 100 GPa, the Li halides do not present the B1-B2 structural transition. In order to understand this behavior, we have calculated the distribution of the electron densities. From the analysis of the distribution of electron densities for the Li halides in the B1 and B2 phases, we find that for this group of ionic compounds the B1 phase have a distribution of electron densities more homogeneous than in the B2 phase, preventing the B1-B2 structural transition. This work was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

The phase diagram of solid hydrogen at high pressure: A challenge for first principles calculations

NASA Astrophysics Data System (ADS)

Azadi, Sam; Foulkes, Matthew

2015-03-01

We present comprehensive results for the high-pressure phase diagram of solid hydrogen. We focus on the energetically most favorable molecular and atomic crystal structures. To obtain the ground-state static enthalpy and phase diagram, we use semi-local and hybrid density functional theory (DFT) as well as diffusion quantum Monte Carlo (DMC) methods. The closure of the band gap with increasing pressure is investigated utilizing quasi-particle many-body calculations within the GW approximation. The dynamical phase diagram is calculated by adding proton zero-point energies (ZPE) to static enthalpies. Density functional perturbation theory is employed to calculate the proton ZPE and the infra-red and Raman spectra. Our results clearly demonstrate the failure of DFT-based methods to provide an accurate static phase diagram, especially when comparing insulating and metallic phases. Our dynamical phase diagram obtained using fully many-body DMC calculations shows that the molecular-to-atomic phase transition happens at the experimentally accessible pressure of 374 GPa. We claim that going beyond mean-field schemes to obtain derivatives of the total energy and optimize crystal structures at the many-body level is crucial. This work was supported by the UK engineering and physics science research council under Grant EP/I030190/1, and made use of computing facilities provided by HECTOR, and by the Imperial College London high performance computing centre.

Phase stability in nanoscale material systems: extension from bulk phase diagrams

NASA Astrophysics Data System (ADS)

Bajaj, Saurabh; Haverty, Michael G.; Arróyave, Raymundo; Goddard Frsc, William A., III; Shankar, Sadasivan

2015-05-01

Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions.Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr01535a

Level Density in the Complex Scaling Method

NASA Astrophysics Data System (ADS)

Suzuki, R.; Myo, T.; Katō, K.

2005-06-01

It is shown that the continuum level density (CLD) at unbound energies can be calculated with the complex scaling method (CSM), in which the energy spectra of bound states, resonances and continuum states are obtained in terms of L(2) basis functions. In this method, the extended completeness relation is applied to the calculation of the Green functions, and the continuum-state part is approximately expressed in terms of discretized complex scaled continuum solutions. The obtained result is compared with the CLD calculated exactly from the scattering phase shift. The discretization in the CSM is shown to give a very good description of continuum states. We discuss how the scattering phase shifts can inversely be calculated from the discretized CLD using a basis function technique in the CSM.

One node driving synchronisation

NASA Astrophysics Data System (ADS)

Wang, Chengwei; Grebogi, Celso; Baptista, Murilo S.

2015-12-01

Abrupt changes of behaviour in complex networks can be triggered by a single node. This work describes the dynamical fundamentals of how the behaviour of one node affects the whole network formed by coupled phase-oscillators with heterogeneous coupling strengths. The synchronisation of phase-oscillators is independent of the distribution of the natural frequencies, weakly depends on the network size, but highly depends on only one key oscillator whose ratio between its natural frequency in a rotating frame and its coupling strength is maximum. This result is based on a novel method to calculate the critical coupling strength with which the phase-oscillators emerge into frequency synchronisation. In addition, we put forward an analytical method to approximately calculate the phase-angles for the synchronous oscillators.

One node driving synchronisation

PubMed Central

Wang, Chengwei; Grebogi, Celso; Baptista, Murilo S.

2015-01-01

Abrupt changes of behaviour in complex networks can be triggered by a single node. This work describes the dynamical fundamentals of how the behaviour of one node affects the whole network formed by coupled phase-oscillators with heterogeneous coupling strengths. The synchronisation of phase-oscillators is independent of the distribution of the natural frequencies, weakly depends on the network size, but highly depends on only one key oscillator whose ratio between its natural frequency in a rotating frame and its coupling strength is maximum. This result is based on a novel method to calculate the critical coupling strength with which the phase-oscillators emerge into frequency synchronisation. In addition, we put forward an analytical method to approximately calculate the phase-angles for the synchronous oscillators. PMID:26656718

Highly Accurate Calculations of the Phase Diagram of Cold Lithium

NASA Astrophysics Data System (ADS)

Shulenburger, Luke; Baczewski, Andrew

The phase diagram of lithium is particularly complicated, exhibiting many different solid phases under the modest application of pressure. Experimental efforts to identify these phases using diamond anvil cells have been complemented by ab initio theory, primarily using density functional theory (DFT). Due to the multiplicity of crystal structures whose enthalpy is nearly degenerate and the uncertainty introduced by density functional approximations, we apply the highly accurate many-body diffusion Monte Carlo (DMC) method to the study of the solid phases at low temperature. These calculations span many different phases, including several with low symmetry, demonstrating the viability of DMC as a method for calculating phase diagrams for complex solids. Our results can be used as a benchmark to test the accuracy of various density functionals. This can strengthen confidence in DFT based predictions of more complex phenomena such as the anomalous melting behavior predicted for lithium at high pressures. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Electronic and thermodynamic properties of layered Hf2Sfrom first-principles calculations

NASA Astrophysics Data System (ADS)

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

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

First principles calculation of material properties of group IV elements and III-V compounds

NASA Astrophysics Data System (ADS)

Malone, Brad Dean

This thesis presents first principles calculations on the properties of group IV elements and group III-V compounds. It includes investigations into what structure a material is likely to form in, and given that structure, what are its electronic, optical, and lattice dynamical properties as well as what are the properties of defects that might be introduced into the sample. The thesis is divided as follows: • Chapter 1 contains some of the conceptual foundations used in the present work. These involve the major approximations which allow us to approach the problem of systems with huge numbers of interacting electrons and atomic cores. • Then, in Chapter 2, we discuss one of the major limitations to the DFT formalism introduced in Chapter 1, namely its inability to predict the quasiparticle spectra of materials and in particular the band gap of a semiconductor. We introduce a Green's function approach to the electron self-energy Sigma known as the GW approximation and use it to compute the quasiparticle band structures of a number of group IV and III-V semiconductors. • In Chapter 3 we present a first-principles study of a number of high-pressure metastable phases of Si with tetrahedral bonding. The phases studied include all experimentally determined phases that result from decompression from the metallic beta-Sn phase, specifically the BC8 (Si-III), hexagonal diamond (Si-IV), and R8 (Si-XII). In addition to these, we also study the hypothetical ST12 structure found upon decompression from beta-Sn in germanium. • Our attention is then turned to the first principles calculations of optical properties in Chapter 4. The Bethe-Salpeter equation is then solved to obtain the optical spectrum of this material including electron-hole interactions. The calculated optical spectrum is compared with experimental data for other forms of silicon commonly used in photovoltaic devices, namely the cubic, polycrystalline, and amorphous forms. • In Chapter 5 we present first principles calculations of the quasiparticle and optical excitation spectra of recently predicted silicon and germanium polytypes in the body-centered-tetragonal (bct) structure. The quasiparticle spectra calculated within the GW approximation predict that both silicon and germanium in the bct structure are small band gap materials. The optical spectra are then evaluated by solving the Bethe-Salpeter equation taking into account. • We examine the low-pressure phases of Ge in Chapter 6 by performing first principles calculations of the electronic structure and lattice dynamics of the R8, BC8, ST12, and hexagonal diamond structures of Ge. To aid future experimental investigation, we include predictions of the Raman-active frequencies of these phases as well as present the full phonon dispersion throughout the zone. • In Chapter 7 we demonstrate how first principles calculations can be used to predict new structures. In a study aimed at finding new useful forms of silicon, we use an ab initio random structure searching (AIRSS) method to identify a new phase of silicon in the Ibamstructure. The Ibam phase is found to be semimetallic within density functional theory with a small band overlap, and it is expected that quasiparticle corrections using the GW approximation would yield a semiconducting state with a small band gap. • We present a first-principles study of boron and phosphorus substitutional defects in Si-XII in Chapter 8. Recent result from nanoindentation experiments reveal that the Si-XII phase is semiconducting and has the interesting property that it can be doped n- and p-type at room temperature without an annealing step. Using the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE), we examine the formation energies of the B and P defects at the two distinct atomic sites in Si-XII to find on which site the substitutional defects are more easily accommodated. We also estimate the thermodynamic transition levels of each defect in its relevant charge states. (Abstract shortened by UMI.).

Spiral magnetic order, non-uniform states and electron correlations in the conducting transition metal systems

NASA Astrophysics Data System (ADS)

Igoshev, P. A.; Timirgazin, M. A.; Arzhnikov, A. K.; Antipin, T. V.; Irkhin, V. Yu.

2017-10-01

The ground-state magnetic phase diagram is calculated within the Hubbard and s-d exchange (Kondo) models for square and simple cubic lattices vs. band filling and interaction parameter. The difference of the results owing to the presence of localized moments in the latter model is discussed. We employ a generalized Hartree-Fock approximation (HFA) to treat commensurate ferromagnetic (FM), antiferromagnetic (AFM), and incommensurate (spiral) magnetic phases. The electron correlations are taken into account within the Hubbard model by using the Kotliar-Ruckenstein slave boson approximation (SBA). The main advantage of this approach is a correct qualitative description of the paramagnetic phase: its energy becomes considerably lower as compared with HFA, and the gain in the energy of magnetic phases is substantially reduced.

Comparison of cross sections from the quasi-classical trajectory method and the j(z)-conserving centrifugal sudden approximation with accurate quantum results for an atom-rigid nonlinear polyatomic collision

NASA Technical Reports Server (NTRS)

Schwenke, David W.

1993-01-01

We report the results of a series of calculations of state-to-state integral cross sections for collisions between O and nonvibrating H2O in the gas phase on a model nonreactive potential energy surface. The dynamical methods used include converged quantum mechanical scattering calculations, the j(z) conserving centrifugal sudden (j(z)-CCS) approximation, and quasi-classical trajectory (QCT) calculations. We consider three total energies 0.001, 0.002, and 0.005 E(h) and the nine initial states with rotational angular momentum less than or equal to 2 (h/2 pi). The j(z)-CCS approximation gives good results, while the QCT method can be quite unreliable for transitions to specific rotational sublevels. However, the QCT cross sections summed over final sublevels and averaged over initial sublevels are in better agreement with the quantum results.

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.

PubMed

Fu, Bina; Shan, Xiao; Zhang, Dong H; Clary, David C

2017-12-11

This review surveys quantum scattering calculations on chemical reactions of polyatomic molecules in the gas phase published in the last ten years. These calculations are useful because they provide highly accurate information on the dynamics of chemical reactions which can be compared in detail with experimental results. They also serve as quantum mechanical benchmarks for testing approximate theories which can more readily be applied to more complicated reactions. This review includes theories for calculating quantities such as rate constants which have many important scientific applications.

Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

NASA Astrophysics Data System (ADS)

Carlesi, S.; Franchini, A.; Bortolani, V.; Martinelli, S.

1999-05-01

In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fcc structures allows us to prove that the transition from bcc to fcc structure is a first-order transition.

Approximate Evaluation of Acoustical Focal Beams by Phased Array Probes for Austenitic Weld Inspections

NASA Astrophysics Data System (ADS)

Kono, Naoyuki; Miki, Masahiro; Nakamura, Motoyuki; Ehara, Kazuya

2007-03-01

Phased array techniques are capable of the sensitive detection and precise sizing of flaws or cracks in components of nuclear power plants by using arbitrary focal beams with various depths, positions and angles. Aquantitative investigation of these focal beams is essential for the optimization of array probes, especially for austenitic weld inspection, in order to improve the detectability, sizing accuracy, and signal-to-noise ratio using these beams. In the present work, focal beams generated by phased array probes are calculated based on the Fresnel-Kirchhoff diffraction integral (FKDI) method, and an approximation formula between the actual focal depth and optical focal depth is proposed as an extension of the theory for conventional spherically focusing probes. The validity of the approximation formula for the array probes is confirmed by a comparison with simulation data using the FKDI method, and the experimental data.

Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation.

PubMed

Zhang, Du; Su, Neil Qiang; Yang, Weitao

2017-07-20

The GW self-energy, especially G 0 W 0 based on the particle-hole random phase approximation (phRPA), is widely used to study quasiparticle (QP) energies. Motivated by the desirable features of the particle-particle (pp) RPA compared to the conventional phRPA, we explore the pp counterpart of GW, that is, the T-matrix self-energy, formulated with the eigenvectors and eigenvalues of the ppRPA matrix. We demonstrate the accuracy of the T-matrix method for molecular QP energies, highlighting the importance of the pp channel for calculating QP spectra.

Application of an extended random-phase approximation to giant resonances in light-, medium-, and heavy-mass nuclei

NASA Astrophysics Data System (ADS)

Tselyaev, V.; Lyutorovich, N.; Speth, J.; Krewald, S.; Reinhard, P.-G.

2016-09-01

We present results of the time blocking approximation (TBA) for giant resonances in light-, medium-, and heavy-mass nuclei. The TBA is an extension of the widely used random-phase approximation (RPA) adding complex configurations by coupling to phonon excitations. A new method for handling the single-particle continuum is developed and applied in the present calculations. We investigate in detail the dependence of the numerical results on the size of the single-particle space and the number of phonons as well as on nuclear matter properties. Our approach is self-consistent, based on an energy-density functional of Skyrme type where we used seven different parameter sets. The numerical results are compared with experimental data.

Theoretical Investigations of Si-Ge Alloys in P42/ncm Phase: First-Principles Calculations

PubMed Central

Ma, Zhenyang; Liu, Xuhong; Yu, Xinhai; Shi, Chunlei; Yan, Fang

2017-01-01

The structural, mechanical, anisotropic, electronic and thermal properties of Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase are investigated in this work. The calculations have been performed with an ultra-soft pseudopotential by using the generalized gradient approximation and local density approximation in the framework of density functional theory. The achieved results for the lattice constants and band gaps of P42/ncm-Si and P42/ncm-Ge in this research have good accordance with other results. The calculated elastic constants and elastic moduli of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase are better than that of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/mnm phase. The Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase exhibit varying degrees of mechanical anisotropic properties in Poisson’s ratio, shear modulus, Young’s modulus, and universal anisotropic index. The band structures of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase show that they are all indirect band gap semiconductors with band gap of 1.46 eV, 1.25 eV, 1.36 eV and 1.00 eV, respectively. In addition, we also found that the minimum thermal conductivity κmin of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase exhibit different degrees of anisotropic properties in (001), (010), (100) and (01¯0) planes. PMID:28772964

Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl

NASA Astrophysics Data System (ADS)

Marcondes, Michel L.; Wentzcovitch, Renata M.; Assali, Lucy V. C.

2018-05-01

Thermal equations of state (EOS) are essential in several scientific domains. However, experimental determination of EOS parameters may be limited at extreme conditions, therefore, ab initio calculations have become an important method to obtain them. Density functional theory (DFT) and its extensions with various degrees of approximations for the exchange and correlation (XC) energy is the method of choice, but large errors in the EOS parameters are still common. The alkali halides have been problematic from the onset of this field and the quest for appropriate DFT functionals for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate vibrational properties, thermal EOS, thermodynamic properties, and the B1 to B2 phase boundary of NaCl with high precision. Our results reveal a remarkable improvement over the performance of standard local density approximation and generalized gradient approximation functionals for all these properties and phase transition boundary, as well as great sensitivity of anharmonic effects on the choice of XC functional.

Dynamic Effects in the Photoionization of the 6s Subshell of Radon and Nobelium

NASA Astrophysics Data System (ADS)

Keating, David; Manson, Steven; Deshmukh, Pranawa

2017-04-01

Relativistic interactions are very important contributors to atomic properties. Of interest is the alterations made to the wave functions, i.e., the dynamics. These dynamical changes can greatly affect the photoionization cross section of heavy (high Z) atoms. To explore the extent of these dynamic effects a theoretical study of the 6s photoionization cross section of both radon (Z = 86) and nobelium (Z = 102) have been performed using the relativistic random phase approximation (RRPA) methodology. These two cases have been selected because they offer the clearest picture of the effects in question. In order to determine which features in the photoionization cross section are due to relativity, calculations using the (nonrelativistic) random phase approximation with exchange method (RPAE) are performed for comparison. Interchannel coupling can obscure the dynamic effects by ``pulling'' minima out of the discrete spectrum and into the continuum or by inducing minima. Therefore it is necessary to perform calculations without coupling included. This is possible thanks to the RRPA and RPAE codes being able to calculate cross sections with particular channels omitted. Comparisons are presented between calculations with and without interchannel coupling. Work supported by DOE and NSF.

A cubic scaling algorithm for excited states calculations in particle-particle random phase approximation

NASA Astrophysics Data System (ADS)

Lu, Jianfeng; Yang, Haizhao

2017-07-01

The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be suitable. It is thus desirable to reduce the computational cost of pp-RPA so that it can be efficiently applied to larger molecules and even solids. This paper introduces an O (N3) algorithm, where N is the number of orbitals, based on an interpolative separable density fitting technique and the Jacobi-Davidson eigensolver to calculate a few low-lying excitations in the pp-RPA framework. The size of the pp-RPA matrix can also be reduced by keeping only a small portion of orbitals with orbital energy close to the Fermi energy. This reduced system leads to a smaller prefactor of the cubic scaling algorithm, while keeping the accuracy for the low-lying excitation energies.

Ab initio calculations of the elastic and thermodynamic properties of gold under pressure

NASA Astrophysics Data System (ADS)

Smirnov, N. A.

2017-03-01

The paper presents first-principles FP-LMTO calculations on the relative stability of fcc, bcc, hcp and dhcp gold under pressure. They were done in local density approximation (LDA), as well as in generalized gradient approximation (GGA) with and without spin-orbit interaction. Phonon spectra for the considered gold structures were obtained from LDA calculations within linear response theory and the contribution of lattice vibrations to the free energy of the system was determined in quasiharmonic approximation. Our thorough adjustment of FP-LMTO internal parameters (linearization and tail energies, the MT-sphere radius) helped us to obtain results that agree well with the available experimental phase relation Dubrovinsky et al (2007 Phys. Rev. Lett. 98 045503) between fcc and hcp structures of gold under pressure. The calculations suggest that gold compressed at room temperature successively undergoes the following structural changes: fcc\\to hcp\\to bcc . The paper also presents the calculated elastic constants of fcc, bcc and hcp Au, the principal Hugoniot and the melting curve. Calculated results were used to construct the PT-diagram which describes the relative stability of the gold structures under study up to 500 GPa.

Ab initio calculations of the elastic and thermodynamic properties of gold under pressure.

PubMed

Smirnov, N A

2017-03-15

The paper presents first-principles FP-LMTO calculations on the relative stability of fcc, bcc, hcp and dhcp gold under pressure. They were done in local density approximation (LDA), as well as in generalized gradient approximation (GGA) with and without spin-orbit interaction. Phonon spectra for the considered gold structures were obtained from LDA calculations within linear response theory and the contribution of lattice vibrations to the free energy of the system was determined in quasiharmonic approximation. Our thorough adjustment of FP-LMTO internal parameters (linearization and tail energies, the MT-sphere radius) helped us to obtain results that agree well with the available experimental phase relation Dubrovinsky et al (2007 Phys. Rev. Lett. 98 045503) between fcc and hcp structures of gold under pressure. The calculations suggest that gold compressed at room temperature successively undergoes the following structural changes: [Formula: see text]. The paper also presents the calculated elastic constants of fcc, bcc and hcp Au, the principal Hugoniot and the melting curve. Calculated results were used to construct the PT-diagram which describes the relative stability of the gold structures under study up to 500 GPa.

Geometric curvature and phase of the Rabi model

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

Mao, Lijun; Huai, Sainan; Guo, Liping

2015-11-15

We study the geometric curvature and phase of the Rabi model. Under the rotating-wave approximation (RWA), we apply the gauge independent Berry curvature over a surface integral to calculate the Berry phase of the eigenstates for both single and two-qubit systems, which is found to be identical with the system of spin-1/2 particle in a magnetic field. We extend the idea to define a vacuum-induced geometric curvature when the system starts from an initial state with pure vacuum bosonic field. The induced geometric phase is related to the average photon number in a period which is possible to measure inmore » the qubit–cavity system. We also calculate the geometric phase beyond the RWA and find an anomalous sudden change, which implies the breakdown of the adiabatic theorem and the Berry phases in an adiabatic cyclic evolution are ill-defined near the anti-crossing point in the spectrum.« less

Ab initio calculations of the magnetic properties of TM (Ti, V)-doped zinc-blende ZnO

NASA Astrophysics Data System (ADS)

Goumrhar, F.; Bahmad, L.; Mounkachi, O.; Benyoussef, A.

2018-01-01

In order to promote suitable material to be used in spintronics devices, this study purposes to evaluate the magnetic properties of the titanium and vanadium-doped zinc-blende ZnO from first-principles. The calculations of these properties are based on the Korringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA), using the local density approximation (LDA). We have calculated and discussed the density of states (DOSs) in the energy phase diagrams for different concentration values, of the dopants. We have also investigated the magnetic and half-metallic properties of this doped compound. Additionally, we showed the mechanism of the exchange coupling interaction. Finally, we estimated and studied the Curie temperature for different concentrations.

Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

NASA Astrophysics Data System (ADS)

Artem'ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

2016-01-01

We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2-5 nm and for neutron energies 3 × 10-7-10-3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

Mean-trajectory approximation for electronic and vibrational-electronic nonlinear spectroscopy

NASA Astrophysics Data System (ADS)

Loring, Roger F.

2017-04-01

Mean-trajectory approximations permit the calculation of nonlinear vibrational spectra from semiclassically quantized trajectories on a single electronically adiabatic potential surface. By describing electronic degrees of freedom with classical phase-space variables and subjecting these to semiclassical quantization, mean-trajectory approximations may be extended to compute both nonlinear electronic spectra and vibrational-electronic spectra. A general mean-trajectory approximation for both electronic and nuclear degrees of freedom is presented, and the results for purely electronic and for vibrational-electronic four-wave mixing experiments are quantitatively assessed for harmonic surfaces with linear electronic-nuclear coupling.

0 ν β β -decay nuclear matrix element for light and heavy neutrino mass mechanisms from deformed quasiparticle random-phase approximation calculations for 76Ge, 82Se, 130Te, 136Xe, and 150Nd with isospin restoration

NASA Astrophysics Data System (ADS)

Fang, Dong-Liang; Faessler, Amand; Šimkovic, Fedor

2018-04-01

In this paper, with restored isospin symmetry, we evaluated the neutrinoless double-β -decay nuclear matrix elements for 76Ge, 82Se, 130Te, 136Xe, and 150Nd for both the light and heavy neutrino mass mechanisms using the deformed quasiparticle random-phase approximation approach with realistic forces. We give detailed decompositions of the nuclear matrix elements over different intermediate states and nucleon pairs, and discuss how these decompositions are affected by the model space truncations. Compared to the spherical calculations, our results show reductions from 30 % to about 60 % of the nuclear matrix elements for the calculated isotopes mainly due to the presence of the BCS overlap factor between the initial and final ground states. The comparison between different nucleon-nucleon (NN) forces with corresponding short-range correlations shows that the choice of the NN force gives roughly 20 % deviations for the light exchange neutrino mechanism and much larger deviations for the heavy neutrino exchange mechanism.

Fine structure of the entanglement entropy in the O(2) model.

PubMed

Yang, Li-Ping; Liu, Yuzhi; Zou, Haiyuan; Xie, Z Y; Meurice, Y

2016-01-01

We compare two calculations of the particle density in the superfluid phase of the O(2) model with a chemical potential μ in 1+1 dimensions. The first relies on exact blocking formulas from the Tensor Renormalization Group (TRG) formulation of the transfer matrix. The second is a worm algorithm. We show that the particle number distributions obtained with the two methods agree well. We use the TRG method to calculate the thermal entropy and the entanglement entropy. We describe the particle density, the two entropies and the topology of the world lines as we increase μ to go across the superfluid phase between the first two Mott insulating phases. For a sufficiently large temporal size, this process reveals an interesting fine structure: the average particle number and the winding number of most of the world lines in the Euclidean time direction increase by one unit at a time. At each step, the thermal entropy develops a peak and the entanglement entropy increases until we reach half-filling and then decreases in a way that approximately mirrors the ascent. This suggests an approximate fermionic picture.

On the stability of a quasicrystal and its crystalline approximant in a system of hard disks with a soft corona

NASA Astrophysics Data System (ADS)

Pattabhiraman, Harini; Gantapara, Anjan P.; Dijkstra, Marjolein

2015-10-01

Using computer simulations, we study the phase behavior of a model system of colloidal hard disks with a diameter σ and a soft corona of width 1.4σ. The particles interact with a hard core and a repulsive square-shoulder potential. We calculate the free energy of the random-tiling quasicrystal and its crystalline approximants using the Frenkel-Ladd method. We explicitly account for the configurational entropy associated with the number of distinct configurations of the random-tiling quasicrystal. We map out the phase diagram and find that the random tiling dodecagonal quasicrystal is stabilised by entropy at finite temperatures with respect to the crystalline approximants that we considered, and its stability region seems to extend to zero temperature as the energies of the defect-free quasicrystal and the crystalline approximants are equal within our statistical accuracy.

Electron interactions, spin-orbit coupling, intersite correlations in pyrochlore iridates: a comparison of single-site and cluster calculations

NASA Astrophysics Data System (ADS)

Wang, Runzhi; Go, Ara; Millis, Andrew

Pyrochlore iridates (R2 Ir2O7) are studied using density functional theory plus single-site and cluster dynamical mean-field theory (DFT+DMFT). The calculations include spin-orbit coupling. Significant differences between the single-site and cluster calculations are found. The single-site approximation fails to account for the properties of the paramagnetic insulator phase, in particular predicting a larger gap than found in experiments, while cluster calculations yield gaps consistent with transport data. A ground-state phase diagram is computed. Paramagnetic metal, metallic all-in/all-out (AIAO) and insulating AIAO phases are found. Tilted Weyl cones are observed in the AIAO metallic phase for a relatively wide range of interaction strength. Our paramagnetic calculations predict almost identical behaviors for the Y and Eu compound, conflicting with the strong material dependence reported in experiments. Inclusion of magnetic order restores the material difference. The physical origin of the difference is discussed. The results indicate that intersite effects, most likely of antiferromagnetic origin, play an important role in studying the physics of pyrochlore iridates. This work is supported by DOE-ER046169.

Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

NASA Astrophysics Data System (ADS)

Tarumi, Moto; Nakai, Hiromi

2018-05-01

This letter proposes an approximate treatment of the harmonic solvation model (HSM) assuming the solute to be a rigid body (RB-HSM). The HSM method can appropriately estimate the Gibbs free energy for condensed phases even where an ideal gas model used by standard quantum chemical programs fails. The RB-HSM method eliminates calculations for intra-molecular vibrations in order to reduce the computational costs. Numerical assessments indicated that the RB-HSM method can evaluate entropies and internal energies with the same accuracy as the HSM method but with lower calculation costs.

Electronic properties and structural phase transition in A4 [M4O4] (A=Li, Na, K and Rb; M=Ag and Cu): A first principles study

NASA Astrophysics Data System (ADS)

Umamaheswari, R.; Yogeswari, M.; Kalpana, G.

2013-02-01

Self-consistent scalar relativistic band structure calculations for AMO (A=Li, Na, K and Rb; M=Ag and Cu) compounds have been performed using the tight-binding linear muffin-tin orbital (TB-LMTO) method within the local density approximation (LDA). At ambient conditions, these compounds are found to crystallize in tetragonal KAgO-type structure with two different space group I-4m2 and I4/mmm. Nowadays, hypothetical structures are being considered to look for new functional materials. AMO compounds have stoichiometry similar to eight-electron half-Heusler materials of type I-I-VI which crystallizes in cubic (C1b) MgAgAs-type structure with space group F-43m. For all these compounds, by interchanging the positions of atoms in the hypothetical cubic structure, three phases (α, β and γ) are formed. The energy-volume relation for these compounds in tetragonal KAgO-type structure and cubic α, β and γ phases of related structure have been obtained. Under ambient conditions these compounds are more stable in tetragonal KAgO-type (I4/mmm) structure. The total energies calculated within the atomic sphere approximation (ASA) were used to determine the ground state properties such as equilibrium lattice parameters, c/a ratio, bulk modulus, cohesive energy and are compared with the available experimental results. The results of the electronic band structure calculations at ambient condition show that LiCuO and NaMO are indirect band gap semiconductors whereas KMO and RbMO are direct band gap semiconductors. At high pressure the band gap decreases and the phenomenon of band overlap metallization occur. Also these compounds undergo structural phase transition from tetragonal I-4m2 phase to cubic α-phase and transition pressures were calculated.

Postperovskite phase equilibria in the MgSiO3-Al2O3 system.

PubMed

Tsuchiya, Jun; Tsuchiya, Taku

2008-12-09

We investigate high-P,T phase equilibria of the MgSiO(3)-Al(2)O(3) system by means of the density functional ab initio computation methods with multiconfiguration sampling. Being different from earlier studies based on the static substitution properties with no consideration of Rh(2)O(3)(II) phase, present calculations demonstrate that (i) dissolving Al(2)O(3) tends to decrease the postperovskite transition pressure of MgSiO(3) but the effect is not significant ( approximately -0.2 GPa/mol% Al(2)O(3)); (ii) Al(2)O(3) produces the narrow perovskite+postperovskite coexisting P,T area (approximately 1 GPa) for the pyrolitic concentration (x(Al2O3) approximately 6 mol%), which is sufficiently responsible to the deep-mantle D'' seismic discontinuity; (iii) the transition would be smeared (approximately 4 GPa) for the basaltic Al-rich composition (x(Al2O3) approximately 20 mol%), which is still seismically visible unless iron has significant effects; and last (iv) the perovskite structure spontaneously changes to the Rh(2)O(3)(II) with increasing the Al concentration involving small displacements of the Mg-site cations.

First-Principles Study on the Ferromagnetism and Curie Temperature of Mn-Doped AlX and InX (X=N, P, As, and Sb)

NASA Astrophysics Data System (ADS)

Sato, Kazunori; Dederichs, Peter H.; Katayama-Yoshida, Hiroshi

2007-02-01

We investigate the electronic structure and magnetic properties of AlN-, AlP-, AlAs-, AlSb-, InN-, InP-, InAs-, and InSb-based dilute magnetic semiconductors (DMS) with Mn impurities from first-principles. The electronic structure of DMS is calculated by using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method in connection with the local density approximation (LDA) and the LDA+U method. Describing the magnetic properties by a classical Heisenberg model, effective exchange interactions are calculated by applying magnetic force theorem for two impurities embedded in the CPA medium. With the calculated exchange interactions, TC is estimated by using the mean field approximation, the random phase approximation and the Monte Carlo simulation. It is found that the p-d exchange model [Dietl et al.: Science 287 (2000) 1019] is adequate for a limited class of DMS and insufficient to describe the ferromagnetism in wide gap semiconductor based DMS such as (Ga,Mn)N and the presently investigated (Al,Mn)N and (In,Mn)N.

PHASEGO: A toolkit for automatic calculation and plot of phase diagram

NASA Astrophysics Data System (ADS)

Liu, Zhong-Li

2015-06-01

The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. Based on the quasi-harmonic approximation (QHA), it calculates the possible phase boundaries among all the structures of interest and finally plots the phase diagram automatically. For the single phase analysis, PHASEGO can numerically derive many properties, such as the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Hugoniot pressure-volume-temperature relations, the Grüneisen parameters, and the Debye temperatures. In order to check its ability of phase transition analysis, I present here two examples: semiconductor GaN and metallic Fe. In the case of GaN, PHASEGO automatically determined and plotted the phase boundaries among the provided zinc blende (ZB), wurtzite (WZ) and rocksalt (RS) structures. In the case of Fe, the results indicate that at high temperature the electronic thermal excitation free energy corrections considerably alter the phase boundaries among the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures.

Calculation of the dielectric properties of semiconductors

NASA Astrophysics Data System (ADS)

Engel, G. E.; Farid, Behnam

1992-12-01

We report on numerical calculations of the dynamical dielectric function in silicon, using a continued-fraction expansion of the polarizability and a recently proposed representation of the inverse dielectric function in terms of plasmonlike excitations. A number of important technical refinements to further improve the computational efficiency of the method are introduced, making the ab initio calculation of the full energy dependence of the dielectric function comparable in cost to calculation of its static value. Physical results include the observation of previously unresolved features in the random-phase approximated dielectric function and its inverse within the framework of density-functional theory in the local-density approximation, which may be accessible to experiment. We discuss the dispersion of plasmon energies in silicon along the Λ and Δ directions and find improved agreement with experiment compared to earlier calculations. We also present quantitative evidence indicating the degree of violation of the Johnson f-sum rule for the dielectric function due to the nonlocality of the one-electron potential used in the underlying band-structure calculations.

Warm Dense Matter Demonstrating Non-Drude Conductivity from Observations of Nonlinear Plasmon Damping

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Fletcher, L. B.; Galtier, E.; Gamboa, E.; Lee, H. J.; Zastrau, U.; Redmer, R.; Glenzer, S. H.; Sperling, P.

2017-06-01

We present simulations using finite-temperature density-functional-theory molecular dynamics to calculate the dynamic electrical conductivity in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew-Burke-Enzerhof and Heyd-Scuseria-Enzerhof (HSE) approximation indicates evident differences in the density of states and the dc conductivity. The HSE calculations show excellent agreement with experimental Linac Coherent Light Source x-ray plasmon scattering spectra revealing plasmon damping below the widely used random phase approximation. These findings demonstrate non-Drude-like behavior of the dynamic conductivity that needs to be taken into account to determine the optical properties of warm dense matter.

Photons in dense nuclear matter: Random-phase approximation

NASA Astrophysics Data System (ADS)

Stetina, Stephan; Rrapaj, Ermal; Reddy, Sanjay

2018-04-01

We present a comprehensive and pedagogic discussion of the properties of photons in cold and dense nuclear matter based on the resummed one-loop photon self-energy. Correlations among electrons, muons, protons, and neutrons in β equilibrium that arise as a result of electromagnetic and strong interactions are consistently taken into account within the random phase approximation. Screening effects, damping, and collective excitations are systematically studied in a fully relativistic setup. Our study is relevant to the linear response theory of dense nuclear matter, calculations of transport properties of cold dense matter, and investigations of the production and propagation of hypothetical vector bosons such as the dark photons.

Electronic structure calculation by nonlinear optimization: Application to metals

NASA Astrophysics Data System (ADS)

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

1988-04-01

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

Spin-flip isovector giant resonances from the 90Zr(n,p)90Y reaction at 198 MeV

NASA Astrophysics Data System (ADS)

Raywood, K. J.; Spicer, B. M.; Yen, S.; Long, S. A.; Moinester, M. A.; Abegg, R.; Alford, W. P.; Celler, A.; Drake, T. E.; Frekers, D.; Green, P. E.; Häusser, O.; Helmer, R. L.; Henderson, R. S.; Hicks, K. H.; Jackson, K. P.; Jeppesen, R. G.; King, J. D.; King, N. S.; Miller, C. A.; Officer, V. C.; Schubank, R.; Shute, G. G.; Vetterli, M.; Watson, J.; Yavin, A. I.

1990-06-01

Doubly differential cross sections of the reaction 90Zr(n,p)90Y have been measured at 198 MeV for excitations up to 38 MeV in the residual nucleus. An overall resolution of 1.3 MeV was achieved. The spectra show qualitative agreement in shape and magnitude with recent random phase approximation calculations; however, all of the calculations underestimate the high excitation region of the spectra. A multipole decomposition of the data has been performed using differential cross sections calculated in the distorted-wave impulse approximation. An estimate of the Gamow-Teller strength in the reaction is given. The isovector spin-flip dipole giant resonance has been identified and there is also an indication of isovector monopole strength.

Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles

DOE PAGES

Li, Guo; Rangel, Tonatiuh; Liu, Zhen -Fei; ...

2016-03-24

Using density functional theory (DFT) with van der Waals functionals, we calculate the adsorption energetics and geometry of benzenediamine (BDA) molecules on Au(111) surfaces. Our results demonstrate that the reported self-assembled linear chain structure of BDA, stabilized via hydrogen bonds between amine groups, is energetically favored over previously-studied monomeric phases. Moreover, using a model based on many-body perturbation theory within the GW approximation, we obtain approximate self-energy corrections to the DFT highest occupied molecular orbital (HOMO) energy associated with BDA adsorbate phases. As a result, we find that, independent of coverage, the HOMO energy of the linear chain phase ismore » lower relative to the Fermi energy than that of the monomer phase, and in good agreement with values measured with ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy.« less

Atomic structure of a decagonal Al-Pd-Mn phase

NASA Astrophysics Data System (ADS)

Mihalkovič, Marek; Roth, Johannes; Trebin, Hans-Rainer

2017-12-01

We present a detailed structure solution for the 16 -Å decagonal quasicrystal in the Al-Pd-Mn system by means of cluster decoration and ab initio energy minimization. It is based on structure models of the ɛ and other approximant phases. The ɛ phases can be represented as subsets of a hexagon-boat-star (HBS) tiling. The decagonal phase comprises further HBS tiles. We have constructed several fictitious HBS approximants and optimized their structures individually. All tiles are decorated by two types of atomic clusters: the pseudo-Mackay icosahedron (PMI) and the large bicapped pentagonal prism (LBPP). It turns out that, whereas the PMI clusters can be kept essentially unchanged, the LBPP clusters must be adjusted in occupancy with Al atoms depending on their positions in the various tiles. In this way we obtain cluster decorations for all tiles of the decagonal quasicrystal. The calculations were confirmed by evaluation of an effective tile Hamiltonian.

Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

NASA Astrophysics Data System (ADS)

Lyutorovich, N.; Tselyaev, V.; Speth, J.; Krewald, S.; Grümmer, F.; Reinhard, P.-G.

2015-10-01

We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree-Fock ground state and the excitation spectra within random-phase approximation (RPA) and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA). All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

NASA Astrophysics Data System (ADS)

Beuerle, Matthias; Graf, Daniel; Schurkus, Henry F.; Ochsenfeld, Christian

2018-05-01

We present efficient methods to calculate beyond random phase approximation (RPA) correlation energies for molecular systems with up to 500 atoms. To reduce the computational cost, we employ the resolution-of-the-identity and a double-Laplace transform of the non-interacting polarization propagator in conjunction with an atomic orbital formalism. Further improvements are achieved using integral screening and the introduction of Cholesky decomposed densities. Our methods are applicable to the dielectric matrix formalism of RPA including second-order screened exchange (RPA-SOSEX), the RPA electron-hole time-dependent Hartree-Fock (RPA-eh-TDHF) approximation, and RPA renormalized perturbation theory using an approximate exchange kernel (RPA-AXK). We give an application of our methodology by presenting RPA-SOSEX benchmark results for the L7 test set of large, dispersion dominated molecules, yielding a mean absolute error below 1 kcal/mol. The present work enables calculating beyond RPA correlation energies for significantly larger molecules than possible to date, thereby extending the applicability of these methods to a wider range of chemical systems.

Geometrical-optics approximation of forward scattering by coated particles.

PubMed

Xu, Feng; Cai, Xiaoshu; Ren, Kuanfang

2004-03-20

By means of geometrical optics we present an approximation algorithm with which to accelerate the computation of scattering intensity distribution within a forward angular range (0 degrees-60 degrees) for coated particles illuminated by a collimated incident beam. Phases of emerging rays are exactly calculated to improve the approximation precision. This method proves effective for transparent and tiny absorbent particles with size parameters larger than 75 but fails to give good approximation results at scattering angles at which refractive rays are absent. When the absorption coefficient of a particle is greater than 0.01, the geometrical optics approximation is effective only for forward small angles, typically less than 10 degrees or so.

Approximation for discrete Fourier transform and application in study of three-dimensional interacting electron gas.

PubMed

Yan, Xin-Zhong

2011-07-01

The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation efficiency with several orders without losing accuracy. As an example, we apply the algorithm to study the three-dimensional interacting electron gas under the renormalized-ring-diagram approximation where the Green's function needs to be self-consistently solved. We present the results for the chemical potential, compressibility, free energy, entropy, and specific heat of the system. The ground-state energy obtained by the present calculation is compared with the existing results of Monte Carlo simulation and random-phase approximation.

Local thermodynamic mapping for effective liquid density-functional theory

NASA Technical Reports Server (NTRS)

Kyrlidis, Agathagelos; Brown, Robert A.

1992-01-01

The structural-mapping approximation introduced by Lutsko and Baus (1990) in the generalized effective-liquid approximation is extended to include a local thermodynamic mapping based on a spatially dependent effective density for approximating the solid phase in terms of the uniform liquid. This latter approximation, called the local generalized effective-liquid approximation (LGELA) yields excellent predictions for the free energy of hard-sphere solids and for the conditions of coexistence of a hard-sphere fcc solid with a liquid. Moreover, the predicted free energy remains single valued for calculations with more loosely packed crystalline structures, such as the diamond lattice. The spatial dependence of the weighted density makes the LGELA useful in the study of inhomogeneous solids.

Multiple Scattering Effects on Pulse Propagation in Optically Turbid Media.

NASA Astrophysics Data System (ADS)

Joelson, Bradley David

The effects of multiple scattering in a optically turbid media is examined for an impulse solution to the radiative transfer equation for a variety of geometries and phase functions. In regions where the complexities of the phase function proved too cumbersome for analytic methods Monte Carlo techniques were developed to describe the entire scalar radiance distribution. The determination of a general spread function is strongly dependent on geometry and particular regions where limits can be placed on the variables of the problem. Hence, the general spread function is first simplified by considering optical regions which reduce the complexity of the variable dependence. First, in the small-angle limit we calculate some contracted spread functions along with their moments and then use Monte Carlo techniques to establish the limitations imposed by the small-angle approximation in planar geometry. The point spread function (PSF) for a spherical geometry is calculated for the full angular spread in the forward direction of ocean waters using Monte Carlo methods in the optically thin and moderate depths and analytic methods in the diffusion domain. The angular dependence of the PSF for various ocean waters is examined for a range of optical parameters. The analytic method used in the diffusion calculation is justified by examining the angular dependence of the radiance of a impulse solution in a planar geometry for a prolongated Henyey-Greenstein phase function of asymmetry factor approximately equal to that of the ocean phase functions. The Legendre moments of the radiance are examined in order to examine the viability of the diffusion approximation which assumes a linearly anisotropic angular distribution for the radiance. A realistic lidar calculation is performed for a variety of ocean waters to determine the effects of multiple scattering on the determination of the speed of sound by using the range gated frequency spectrum of the lidar signal. It is shown that the optical properties of the ocean help to ensure single scatter form for the frequency spectra of the lidar signal. This spectra can then be used to compute the speed of sound and backscatter probability.

Polymorphism of paracetamol: relative stabilities of the monoclinic and orthorhombic phases inferred from topological pressure-temperature and temperature-volume phase diagrams.

PubMed

Espeau, Philippe; Céolin, René; Tamarit, Josep-Lluis; Perrin, Marc-Antoine; Gauchi, Jean-Pierre; Leveiller, Franck

2005-03-01

The thermodynamic relationships between the two known polymorphs of paracetamol have been investigated, and the subsequent pressure-temperature and temperature-volume phase diagrams were constructed using data from crystallographic and calorimetric measurements as a function of the temperature. Irrespective of temperature, monoclinic Form I and orthorhombic Form II are stable phases at ordinary and high pressures, respectively. The I and II phase regions in the pressure-temperature diagram are bordered by the I-II equilibrium curve, for which a negative slope (dp/dT approximately -0.3 MPa x K(-1)) was determined although it was not observed experimentally. This curve goes through the I-II-liquid triple point whose coordinates (p approximately 234 MPa, T approximately 505 K) correspond to the crossing point of the melting curves, for which dp/dT values of +3.75 MPa x K(-1) (I) and +3.14 MPa x K(-1) (II) were calculated from enthalpy and volume changes upon fusion. More generally, this case exemplifies how the stability hierarchy of polymorphs may be inferred from the difference in their sublimation curves, as topologically positioned with respect to each other, using the phase rule and simple inferences resorting to Gibbs equilibrium thermodynamics. Copyright 2004 Wiley-Liss, Inc. and the American Pharmacists Association.

Computer program for calculation of complex chemical equilibrium compositions and applications. Supplement 1: Transport properties

NASA Technical Reports Server (NTRS)

Gordon, S.; Mcbride, B.; Zeleznik, F. J.

1984-01-01

An addition to the computer program of NASA SP-273 is given that permits transport property calculations for the gaseous phase. Approximate mixture formulas are used to obtain viscosity and frozen thermal conductivity. Reaction thermal conductivity is obtained by the same method as in NASA TN D-7056. Transport properties for 154 gaseous species were selected for use with the program.

Improved Regional Seismic Event Locations Using 3-D Velocity Models

DTIC Science & Technology

1999-12-15

regional velocity model to estimate event hypocenters. Travel times for the regional phases are calculated using a sophisticated eikonal finite...can greatly improve estimates of event locations. Our algorithm calculates travel times using a finite difference approximation of the eikonal ...such as IASP91 or J-B. 3-D velocity models require more sophisticated travel time modeling routines; thus, we use a 3-D eikonal equation solver

Mechanistic approach for nitride fuel evolution and fission product release under irradiation

NASA Astrophysics Data System (ADS)

Dolgodvorov, A. P.; Ozrin, V. D.

2017-01-01

A model for describing uranium-plutonium mixed nitride fuel pellet burning was developed. Except fission products generating, the model includes impurities of oxygen and carbon. Nitrogen behaviour in nitride fuel was analysed and the nitrogen chemical potential in solid solution with uranium-plutonium nitride was constructed. The chemical program module was tested with the help of thermodynamic equilibrium phase distribution calculation. Results were compared with analogous data in literature, quite good agreement was achieved, especially for uranium sesquinitride, metallic species and some oxides. Calculation of a process of nitride fuel burning was also conducted. Used mechanistic approaches for fission product evolution give the opportunity to find fission gas release fractions and also volumes of intergranular secondary phases. Calculations present that the most massive secondary phases are the oxide and metallic phases. Oxide phase contain approximately 1 % wt of substance over all time of burning with slightly increasing of content. Metallic phase has considerable rising of mass and by the last stage of burning it contains about 0.6 % wt of substance. Intermetallic phase has less increasing rate than metallic phase and include from 0.1 to 0.2 % wt over all time of burning. The highest element fractions of released gaseous fission products correspond to caesium and iodide.

Research in Optical Sciences

DTIC Science & Technology

1990-03-12

where this is not so (see, e.g., the Jaynes - Cummings problem). This is why this model , and the closely related micromaser, remain exceedingly important...55 one calculates the plane- wave spectrum ( without 7.), one must arbitrarily impose nearly zero phase mismatch to obtain a similar spectrum.3" 2.7...taking approximately 3 CPU minutes. To model the intentionally introduced astigmatism, a phase term was added to the input wavefront at the cell entrance

Structural and electronic properties of high pressure phases of lead chalcogenides

NASA Astrophysics Data System (ADS)

Petersen, John; Scolfaro, Luisa; Myers, Thomas

2012-10-01

Lead chalcogenides, most notably PbTe and PbSe, have become an active area of research due to their thermoelectric properties. The high figure of merit (ZT) of these materials has brought much attention to them, due to their ability to convert waste heat into electricity. Variation in synthesis conditions gives rise to a need for analysis of structural and thermoelectric properties of these materials at different pressures. In addition to the NaCl structure at ambient conditions, lead chalcogenides have a dynamic orthorhombic (Pnma) intermediate phase and a higher pressure yet stable CsCl phase. By altering the lattice constant, we simulate the application of external pressure; this has notable effects on ground state total energy, band gap, and structural phase. Using the General Gradient Approximation (GGA) in Density Functional Theory (DFT), we calculate the phase transition pressures by finding the differences in enthalpy from total energy calculations. For each phase, elastic constants, bulk modulus, shear modulus, Young's modulus, and hardness are calculated, using two different approaches. In addition to structural properties, we analyze the band structure and density of states at varying pressures, paying special note to thermoelectric implications.

Roles of antinucleon degrees of freedom in the relativistic random phase approximation

NASA Astrophysics Data System (ADS)

Kurasawa, Haruki; Suzuki, Toshio

2015-11-01

The roles of antinucleon degrees of freedom in the relativistic random phase approximation (RPA) are investigated. The energy-weighted sum of the RPA transition strengths is expressed in terms of the double commutator between the excitation operator and the Hamiltonian, as in nonrelativistic models. The commutator, however, should not be calculated in the usual way in the local field theory, because, otherwise, the sum vanishes. The sum value obtained correctly from the commutator is infinite, owing to the Dirac sea. Most of the previous calculations take into account only some of the nucleon-antinucleon states, in order to avoid divergence problems. As a result, RPA states with negative excitation energy appear, which make the sum value vanish. Moreover, disregarding the divergence changes the sign of nuclear interactions in the RPA equation that describes the coupling of the nucleon particle-hole states with the nucleon-antinucleon states. Indeed, the excitation energies of the spurious state and giant monopole states in the no-sea approximation are dominated by these unphysical changes. The baryon current conservation can be described without touching the divergence problems. A schematic model with separable interactions is presented, which makes the structure of the relativistic RPA transparent.

Thermodynamic integration based on classical atomistic simulations to determine the Gibbs energy of condensed phases: Calculation of the aluminum-zirconium system

NASA Astrophysics Data System (ADS)

Harvey, J.-P.; Gheribi, A. E.; Chartrand, P.

2012-12-01

In this work, an in silico procedure to generate a fully coherent set of thermodynamic properties obtained from classical molecular dynamics (MD) and Monte Carlo (MC) simulations is proposed. The procedure is applied to the Al-Zr system because of its importance in the development of high strength Al-Li alloys and of bulk metallic glasses. Cohesive energies of the studied condensed phases of the Al-Zr system (the liquid phase, the fcc solid solution, and various orthorhombic stoichiometric compounds) are calculated using the modified embedded atom model (MEAM) in the second-nearest-neighbor formalism (2NN). The Al-Zr MEAM-2NN potential is parameterized in this work using ab initio and experimental data found in the literature for the AlZr3-L12 structure, while its predictive ability is confirmed for several other solid structures and for the liquid phase. The thermodynamic integration (TI) method is implemented in a general MC algorithm in order to evaluate the absolute Gibbs energy of the liquid and the fcc solutions. The entropy of mixing calculated from the TI method, combined to the enthalpy of mixing and the heat capacity data generated from MD/MC simulations performed in the isobaric-isothermal/canonical (NPT/NVT) ensembles are used to parameterize the Gibbs energy function of all the condensed phases in the Al-rich side of the Al-Zr system in a CALculation of PHAse Diagrams (CALPHAD) approach. The modified quasichemical model in the pair approximation (MQMPA) and the cluster variation method (CVM) in the tetrahedron approximation are used to define the Gibbs energy of the liquid and the fcc solid solution respectively for their entire range of composition. Thermodynamic and structural data generated from our MD/MC simulations are used as input data to parameterize these thermodynamic models. A detailed analysis of the validity and transferability of the Al-Zr MEAM-2NN potential is presented throughout our work by comparing the predicted properties obtained from this formalism with available ab initio and experimental data for both liquid and solid phases.

Capturing nonlocal interaction effects in the Hubbard model: Optimal mappings and limits of applicability

NASA Astrophysics Data System (ADS)

van Loon, E. G. C. P.; Schüler, M.; Katsnelson, M. I.; Wehling, T. O.

2016-10-01

We investigate the Peierls-Feynman-Bogoliubov variational principle to map Hubbard models with nonlocal interactions to effective models with only local interactions. We study the renormalization of the local interaction induced by nearest-neighbor interaction and assess the quality of the effective Hubbard models in reproducing observables of the corresponding extended Hubbard models. We compare the renormalization of the local interactions as obtained from numerically exact determinant quantum Monte Carlo to approximate but more generally applicable calculations using dual boson, dynamical mean field theory, and the random phase approximation. These more approximate approaches are crucial for any application with real materials in mind. Furthermore, we use the dual boson method to calculate observables of the extended Hubbard models directly and benchmark these against determinant quantum Monte Carlo simulations of the effective Hubbard model.

Phase transition studies of BiMnO3: Mean field theory approximations

NASA Astrophysics Data System (ADS)

Priya K. B, Lakshmi; Natesan, Baskaran

2015-06-01

We studied the phase transition and magneto-electric coupling effect of BiMnO3 by employing mean field theory approximations. To capture the ferromagnetic and ferroelectric transitions of BiMnO3, we construct an extended Ising model in a 2D square lattice, wherein, the magnetic (electric) interactions are described in terms of the direct interactions between the localized magnetic (electric dipole) moments of Mn ions with their nearest neighbors. To evaluate our model, we obtain magnetization, magnetic susceptibility and electric polarization using mean field approximation calculations. Our results reproduce both the ferromagnetic and the ferroelectric transitions, matching very well with the experimental reports. Furthermore, consistent with experimental observations, our mean field results suggest that there is indeed a coupling between the magnetic and electric ordering in BiMnO3.

WKB calculation of multiple spin exchange in monolayer solid 3He

NASA Astrophysics Data System (ADS)

Ashizawa, Hisayuki; Hirashima, D. S.

2000-10-01

An insight is given into the multiple spin exchange in the registered 3×3 phase of solid 3He adsorbed on graphite with a WKB calculation taking account of the corrugation of the substrate potential. The corrugation is essential for this phase to be realized, and is found to suppress the exchange processes of many (>=4) particles to make only the two- and the three-spin exchanges relevant. When the magnitude of the corrugation is modest, the exchange can be ferromagnetic, in agreement with the experiment by Ikegami et al. [Phys. Rev. Lett. 81, 2478 (1998)]. Validity and limitation of the WKB approximation are also discussed.

Carbon under extreme conditions: phase boundaries and electronic properties from first-principles theory.

PubMed

Correa, Alfredo A; Bonev, Stanimir A; Galli, Giulia

2006-01-31

At high pressure and temperature, the phase diagram of elemental carbon is poorly known. We present predictions of diamond and BC8 melting lines and their phase boundary in the solid phase, as obtained from first-principles calculations. Maxima are found in both melting lines, with a triple point located at approximately 850 GPa and approximately 7,400 K. Our results show that hot, compressed diamond is a semiconductor that undergoes metalization upon melting. In contrast, in the stability range of BC8, an insulator to metal transition is likely to occur in the solid phase. Close to the diamond/liquid and BC8/liquid boundaries, molten carbon is a low-coordinated metal retaining some covalent character in its bonding up to extreme pressures. Our results provide constraints on the carbon equation of state, which is of critical importance for devising models of Neptune, Uranus, and white dwarf stars, as well as of extrasolar carbon-rich planets.

Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg0.75 TM 0.25Te (TM = Fe, Co, Ni): An ab-initio calculation

NASA Astrophysics Data System (ADS)

Q, Mahmood; S, M. Alay-e.-Abbas; I, Mahmood; Mahmood, Asif; N, A. Noor

2016-04-01

The mechanical, electronic and magnetic properties of non-magnetic MgTe and ferro-magnetic (FM) Mg0.75 TM 0.25Te (TM = Fe, Co, Ni) in the zinc-blende phase are studied by ab-initio calculations for the first time. We use the generalized gradient approximation functional for computing the structural stability, and mechanical properties, while the modified Becke and Johnson local (spin) density approximation (mBJLDA) is utilized for determining the electronic and magnetic properties. By comparing the energies of non-magnetic and FM calculations, we find that the compounds are stable in the FM phase, which is confirmed by their structural stabilities in terms of enthalpy of formation. Detailed descriptions of elastic properties of Mg0.75 TM 0.25Te alloys in the FM phase are also presented. For electronic properties, the spin-polarized electronic band structures and density of states are computed, showing that these compounds are direct bandgap materials with strong hybridizations of TM 3d states and Te p states. Further, the ferromagnetism is discussed in terms of the Zener free electron model, RKKY model and double exchange model. The charge density contours in the (110) plane are calculated to study bonding properties. The spin exchange splitting and crystal field splitting energies are also calculated. The distribution of electron spin density is employed in computing the magnetic moments appearing at the magnetic sites (Fe, Co, Ni), as well as at the non-magnetic sites (Mg, Te). It is found that the p-d hybridization causes not only magnetic moments on the magnetic sites but also induces negligibly small magnetic moments at the non-magnetic sites.

The Amorphous Composition of Three Mudstone Samples from Gale Crater: Implications for Weathering and Diagenetic Processes on Mars

NASA Technical Reports Server (NTRS)

Achilles, C. N.; Downs, R. T.; Rampe, E. B.; Morris, R. V.; Bristow, T. F.; Ming, D. W.; Blake, D. F.; Vaniman, D. T.; Morrison, S. M.; Sutter, B.;

Electronic and optical properties of graphene-like InAs: An ab initio study

NASA Astrophysics Data System (ADS)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Moiré-pattern interlayer potentials in van der Waals materials in the random-phase approximation

NASA Astrophysics Data System (ADS)

Leconte, Nicolas; Jung, Jeil; Lebègue, Sébastien; Gould, Tim

2017-11-01

Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two-dimensional material assemblies where long-range moiré patterns arise due to small lattice constant mismatch or twist angles. Here we study the stacking-dependent interlayer coupling energies between graphene (G) and hexagonal boron nitride (BN) homo- and heterostructures using high-level random-phase approximation (RPA) ab initio calculations. Our results show that although total binding energies within LDA and RPA differ substantially by a factor of 200%-400%, the energy differences as a function of stacking configuration yield nearly constant values with variations smaller than 20%, meaning that LDA estimates are quite reliable. We produce phenomenological fits to these energy differences, which allows us to calculate various properties of interest including interlayer spacing, sliding energetics, pressure gradients, and elastic coefficients to high accuracy. The importance of long-range interactions (captured by RPA but not LDA) on various properties is also discussed. Parametrizations for all fits are provided.

Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

NASA Astrophysics Data System (ADS)

Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

2017-10-01

To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

Accurate diblock copolymer phase boundaries at strong segregations

NASA Astrophysics Data System (ADS)

Matsen, M. W.; Whitmore, M. D.

1996-12-01

We examine the lamellar/cylinder and cylinder/sphere phase boundaries for strongly segregated diblock copolymer melts using self-consistent-field theory (SCFT) and the standard Gaussian chain model. Calculations are performed with and without the conventional unit-cell approximation (UCA). We find that for strongly segregated melts, the UCA simply produces a small constant shift in each of the phase boundaries. Furthermore, the boundaries are found to be linear at strong segregations when plotted versus (χN)-1, which allows for accurate extrapolations to χN=∞. Our calculations using the UCA allow direct comparisons to strong-segregation theory (SST), which is accepted as the χN=∞ limit of SCFT. A significant discrepancy between the SST and SCFT results indicate otherwise, suggesting that the present formulation of SST is incomplete.

Response surface method in geotechnical/structural analysis, phase 1

NASA Astrophysics Data System (ADS)

Wong, F. S.

1981-02-01

In the response surface approach, an approximating function is fit to a long running computer code based on a limited number of code calculations. The approximating function, called the response surface, is then used to replace the code in subsequent repetitive computations required in a statistical analysis. The procedure of the response surface development and feasibility of the method are shown using a sample problem in slop stability which is based on data from centrifuge experiments of model soil slopes and involves five random soil parameters. It is shown that a response surface can be constructed based on as few as four code calculations and that the response surface is computationally extremely efficient compared to the code calculation. Potential applications of this research include probabilistic analysis of dynamic, complex, nonlinear soil/structure systems such as slope stability, liquefaction, and nuclear reactor safety.

Anharmonic effects in the quantum cluster equilibrium method

NASA Astrophysics Data System (ADS)

von Domaros, Michael; Perlt, Eva

2017-03-01

The well-established quantum cluster equilibrium (QCE) model provides a statistical thermodynamic framework to apply high-level ab initio calculations of finite cluster structures to macroscopic liquid phases using the partition function. So far, the harmonic approximation has been applied throughout the calculations. In this article, we apply an important correction in the evaluation of the one-particle partition function and account for anharmonicity. Therefore, we implemented an analytical approximation to the Morse partition function and the derivatives of its logarithm with respect to temperature, which are required for the evaluation of thermodynamic quantities. This anharmonic QCE approach has been applied to liquid hydrogen chloride and cluster distributions, and the molar volume, the volumetric thermal expansion coefficient, and the isobaric heat capacity have been calculated. An improved description for all properties is observed if anharmonic effects are considered.

The effect of an infinite plane-wave approximation on calculations for second-harmonic generation in a one-dimensional nonlinear crystal

NASA Astrophysics Data System (ADS)

Zhao, Jing; Zhao, Li-Ming

2012-05-01

In this paper, the second-harmonic generation (SHG) in a one-dimensional nonlinear crystal that is embedded in air is investigated. Previously, the identical configuration was studied in Li Z. Y. et al., Phys. Rev. B, 60 (1999) 10644, without the use of the slowly varying amplitude approximation (SVAA), but by adopting the infinite plane-wave approximation (PWA), despite the fact that this approximation is not quite applicable to such a system. We calculate the SHG conversion efficiency without a PWA, and compare the results with those from the quoted reference. The investigation reveals that conversion efficiencies of SHG as calculated by the two methods appear to exhibit significant differences, and that the SHG may be modulated by the field of a fundamental wave (FW). The ratio between SHG conversion efficiencies as produced by the two methods shows a periodic variation, and this oscillatory behavior is fully consistent with the variation in transmittance of the FW. Quasi-phase matching (QPM) is also studied, and we find that the location of the peak for SHG conversion efficiency deviates from Δd=0, which differs from the conventional QPM results.

A phase response curve to single bright light pulses in human subjects

NASA Technical Reports Server (NTRS)

Khalsa, Sat Bir S.; Jewett, Megan E.; Cajochen, Christian; Czeisler, Charles A.

2003-01-01

The circadian pacemaker is differentially sensitive to the resetting effects of retinal light exposure, depending upon the circadian phase at which the light exposure occurs. Previously reported human phase response curves (PRCs) to single bright light exposures have employed small sample sizes, and were often based on relatively imprecise estimates of circadian phase and phase resetting. In the present study, 21 healthy, entrained subjects underwent pre- and post-stimulus constant routines (CRs) in dim light (approximately 2-7 lx) with maintained wakefulness in a semi-recumbent posture. The 6.7 h bright light exposure stimulus consisted of alternating 6 min fixed gaze (approximately 10 000 lx) and free gaze (approximately 5000-9000 lx) exposures. Light exposures were scheduled across the circadian cycle in different subjects so as to derive a PRC. Plasma melatonin was used to determine the phase of the onset, offset, and midpoint of the melatonin profiles during the CRs. Phase shifts were calculated as the difference in phase between the pre- and post-stimulus CRs. The resultant PRC of the midpoint of the melatonin rhythm revealed a characteristic type 1 PRC with a significant peak-to-trough amplitude of 5.02 h. Phase delays occurred when the light stimulus was centred prior to the critical phase at the core body temperature minimum, phase advances occurred when the light stimulus was centred after the critical phase, and no phase shift occurred at the critical phase. During the subjective day, no prolonged 'dead zone' of photic insensitivity was apparent. Phase shifts derived using the melatonin onsets showed larger magnitudes than those derived from the melatonin offsets. These data provide a comprehensive characterization of the human PRC under highly controlled laboratory conditions.

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

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.

2016-08-01

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

Correlation matching method for high-precision position detection of optical vortex using Shack-Hartmann wavefront sensor.

PubMed

Huang, Chenxi; Huang, Hongxin; Toyoda, Haruyoshi; Inoue, Takashi; Liu, Huafeng

2012-11-19

We propose a new method for realizing high-spatial-resolution detection of singularity points in optical vortex beams. The method uses a Shack-Hartmann wavefront sensor (SHWS) to record a Hartmanngram. A map of evaluation values related to phase slope is then calculated from the Hartmanngram. The position of an optical vortex is determined by comparing the map with reference maps that are calculated from numerically created spiral phases having various positions. Optical experiments were carried out to verify the method. We displayed various spiral phase distribution patterns on a phase-only spatial light modulator and measured the resulting singularity point using the proposed method. The results showed good linearity in detecting the position of singularity points. The RMS error of the measured position of the singularity point was approximately 0.056, in units normalized to the lens size of the lenslet array used in the SHWS.

Hugoniots of aerogels involving carbon and resorcinol formaldehyde

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

Hrubesh, L H; Ree, F H; Schmidt, R D

1999-06-24

Recently, a first-order phase transition is predicted in liquid carbon using atomistic simulation and Brenner's bond order potential. There are also experimental data suggesting a possibility for a first-order phase transition. In light of this, a thermochemical equilibrium code (CHEQ) is used to provide guidance to experiments to find a liquid-liquid phase change in carbon foam and carbon-rich aerogel, resorcinol formaldehyde. Isotherms and Hugoniots were computed based on the previous analysis by van Thiel and Ree. The present calculations predict the liquid-liquid-graphite triple point to be at 5000 K and 5.2 GPa and its critical point to be at 6000more » K and 8.8 GPa. The present Hugoniot calculations suggest that the liquid-liquid phase transition may be detected by performing a shock experiment with initial density of approximately 0.15 gm/cm{sup 3}.« less

Ab initio calculation of thermodynamic potentials and entropies for superionic water

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

French, Martin; Desjarlais, Michael P.; Redmer, Ronald

We construct thermodynamic potentials for two superionic phases of water [with body-centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of density functional theory (DFT) and molecular dynamics simulations (MD). For this purpose, a generic expression for the free energy of warm dense matter is developed and parametrized with equation of state data from the DFT-MD simulations. A second central aspect is the accurate determination of the entropy, which is done using an approximate two-phase method based on the frequency spectra of the nuclear motion. The boundary between the bcc superionic phase and the ices VII andmore » X calculated with thermodynamic potentials from DFT-MD is consistent with that directly derived from the simulations. As a result, differences in the physical properties of the bcc and fcc superionic phases and their impact on interior modeling of water-rich giant planets are discussed.« less

Ab initio calculation of thermodynamic potentials and entropies for superionic water

DOE PAGES

French, Martin; Desjarlais, Michael P.; Redmer, Ronald

2016-02-25

We construct thermodynamic potentials for two superionic phases of water [with body-centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of density functional theory (DFT) and molecular dynamics simulations (MD). For this purpose, a generic expression for the free energy of warm dense matter is developed and parametrized with equation of state data from the DFT-MD simulations. A second central aspect is the accurate determination of the entropy, which is done using an approximate two-phase method based on the frequency spectra of the nuclear motion. The boundary between the bcc superionic phase and the ices VII andmore » X calculated with thermodynamic potentials from DFT-MD is consistent with that directly derived from the simulations. As a result, differences in the physical properties of the bcc and fcc superionic phases and their impact on interior modeling of water-rich giant planets are discussed.« less

Synthetic Seismogram Calculations for Two-Dimensional Velocity Models.

DTIC Science & Technology

1983-05-20

vertical and radial component displacements. The seismograms have been convolved with a seismograph response function corresponding to a short period...phase velocity is a measure of the degree of numerical dispersion present in the calculation for a variety of grid spacings. The value of 1/G of 0.1...method is an approximate technique and is some what restricted in its application, its efficiency and accuracy make it suitable for routine modeling of

Structural stability, dynamical stability, thermoelectric properties, and elastic properties of GeTe at high pressure

NASA Astrophysics Data System (ADS)

Kagdada, Hardik L.; Jha, Prafulla K.; Śpiewak, Piotr; Kurzydłowski, Krzysztof J.

2018-04-01

The stability of GeTe in rhombohedral (R 3 m ), face centred cubic (F m 3 m ), and simple cubic (P m 3 m ) phases has been studied using density functional perturbation theory. The rhombohedral phase of GeTe is dynamically stable at 0 GPa, while F m 3 m and P m 3 m phases are stable at 3.1 and 33 GPa, respectively. The pressure-dependent phonon modes are observed in F m 3 m and P m 3 m phases at Γ and M points, respectively. The electronic and the thermoelectric properties have been investigated for the stable phases of GeTe. The electronic band gap for rhombohedral and F m 3 m phases of GeTe has been observed as 0.66 and 0.17 eV, respectively, while the P m 3 m phase shows metallic behavior. We have used the Boltzmann transport equation under a rigid band approximation and constant relaxation time approximation as implemented in boltztrap code for the calculation of thermoelectric properties of GeTe. The metallic behavior of P m 3 m phase gives a very low value of Seebeck coefficient compared to the other two phases as a function of temperature and the chemical potential μ. It is observed that the rhombohedral phase of GeTe exhibits higher thermoelectric performance. Due to the metallic nature of P m 3 m phase, negligible thermoelectric performance is observed compared to R 3 m and F m 3 m -GeTe. The calculated lattice thermal conductivities are low for F m 3 m -GeTe and high for R 3 m -GeTe. At the relatively higher temperature of 1350 K, the figure of merit ZT is found to be 0.7 for rhombohedral GeTe. The elastic constants satisfy the Born stability criteria for all three phases. The rhombohedral and F m 3 m phases exhibits brittleness and the P m 3 m phase shows ductile nature.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Evolution of phase singularities of vortex beams propagating in atmospheric turbulence.

PubMed

Ge, Xiao-Lu; Wang, Ben-Yi; Guo, Cheng-Shan

2015-05-01

Optical vortex beams propagating through atmospheric turbulence are studied by numerical modeling, and the phase singularities of the vortices existing in the turbulence-distorted beams are calculated. It is found that the algebraic sum of topological charges (TCs) of all the phase singularities existing in test aperture is approximately equal to the TC of the input vortex beam. This property provides us a possible approach for determining the TC of the vortex beam propagating through the atmospheric turbulence, which could have potential application in optical communication using optical vortices.

Generation of dark hollow beam by use of phase-only filtering

NASA Astrophysics Data System (ADS)

Liu, Zhengjun; Dai, Jingmin; Zhao, Xiaoyi; Sun, Xiaogang; Liu, Shutian; Ashfaq Ahmad, Muhammad

2009-11-01

A simple but effective scheme to generate dark hollow beams is proposed by use of phase-only filtering and optical Fourier transform. A Gaussian beam of fundamental mode is modulated by a pre-designed phase mask, which is a piecewise modification of an axicon lens, and followed by a Fourier transform to generate an ideal dark hollow beam at the focal plane. This method has an advantage that the total energy of the beam is conserved under paraxial approximation. Numerical calculations are provided to show the validity of the proposed scheme.

Computational study of Ca, Sr and Ba under pressure

NASA Astrophysics Data System (ADS)

Jona, F.; Marcus, P. M.

2006-05-01

A first-principles procedure for the calculation of equilibrium properties of crystals under hydrostatic pressure is applied to Ca, Sr and Ba. The procedure is based on minimizing the Gibbs free energy G (at zero temperature) with respect to the structure at a given pressure p, and hence does not require the equation of state to fix the pressure. The calculated lattice constants of Ca, Sr and Ba are shown to be generally closer to measured values than previous calculations using other procedures. In particular for Ba, where careful and extensive pressure data are available, the calculated lattice parameters fit measurements to about 1% in three different phases, both cubic and hexagonal. Rigid-lattice transition pressures between phases which come directly from the crossing of G(p) curves are not close to measured transition pressures. One reason is the need to include zero-point energy (ZPE) of vibration in G. The ZPE of cubic phases is calculated with a generalized Debye approximation and applied to Ca and Sr, where it produces significant shifts in transition pressures. An extensive tabulation is given of structural parameters and elastic constants from the literature, including both theoretical and experimental results.

Structural and electronic properties of the alkali metal incommensurate phases

NASA Astrophysics Data System (ADS)

Woolman, Gavin; Naden Robinson, Victor; Marqués, Miriam; Loa, Ingo; Ackland, Graeme J.; Hermann, Andreas

2018-05-01

Under pressure, the alkali elements sodium, potassium, and rubidium adopt nonperiodic structures based on two incommensurate interpenetrating lattices. While all elements form the same "host" lattice, their "guest" lattices are all distinct. The physical mechanism that stabilizes these phases is not known, and detailed calculations are challenging due to the incommensurability of the lattices. Using a series of commensurate approximant structures, we tackle this issue using density functional theory calculations. In Na and K, the calculations prove accurate enough to reproduce not only the stability of the host-guest phases, but also the complicated pressure dependence of the host-guest ratio and the two guest-lattice transitions. We find Rb-IV to be metastable at all pressures, and suggest it is a high-temperature phase. The electronic structure of these materials is unique: they exhibit two distinct, coexisting types of electride behavior, with both fully localized pseudoanions and electrons localized in 1D wells in the host lattice, leading to low conductivity. While all phases feature pseudogaps in the electronic density of states, the perturbative free-electron picture applies to Na, but not to K and Rb, due to significant d -orbital population in the latter.

Reconciling quality and cost: A case study in interventional radiology.

PubMed

Zhang, Li; Domröse, Sascha; Mahnken, Andreas

2015-10-01

To provide a method to calculate delay cost and examine the relationship between quality and total cost. The total cost including capacity, supply and delay cost for running an interventional radiology suite was calculated. The capacity cost, consisting of labour, lease and overhead costs, was derived based on expenses per unit time. The supply cost was calculated according to actual procedural material use. The delay cost and marginal delay cost derived from queueing models was calculated based on waiting times of inpatients for their procedures. Quality improvement increased patient safety and maintained the outcome. The average daily delay costs were reduced from 1275 € to 294 €, and marginal delay costs from approximately 2000 € to 500 €, respectively. The one-time annual cost saved from the transfer of surgical to radiological procedures was approximately 130,500 €. The yearly delay cost saved was approximately 150,000 €. With increased revenue of 10,000 € in project phase 2, the yearly total cost saved was approximately 290,000 €. Optimal daily capacity of 4.2 procedures was determined. An approach for calculating delay cost toward optimal capacity allocation was presented. An overall quality improvement was achieved at reduced costs. • Improving quality in terms of safety, outcome, efficiency and timeliness reduces cost. • Mismatch of demand and capacity is detrimental to quality and cost. • Full system utilization with random demand results in long waiting periods and increased cost.

Superconducting H5S2 phase in sulfur-hydrogen system under high-pressure

NASA Astrophysics Data System (ADS)

Ishikawa, Takahiro; Nakanishi, Akitaka; Shimizu, Katsuya; Katayama-Yoshida, Hiroshi; Oda, Tatsuki; Suzuki, Naoshi

2016-03-01

Recently, hydrogen sulfide was experimentally found to show the high superconducting critical temperature (Tc) under high-pressure. The superconducting Tc shows 30-70 K in pressure range of 100-170 GPa (low-Tc phase) and increases to 203 K, which sets a record for the highest Tc in all materials, for the samples annealed by heating it to room temperature at pressures above 150 GPa (high-Tc phase). Here we present a solid H5S2 phase predicted as the low-Tc phase by the application of the genetic algorithm technique for crystal structure searching and first-principles calculations to sulfur-hydrogen system under high-pressure. The H5S2 phase is thermodynamically stabilized at 110 GPa, in which asymmetric hydrogen bonds are formed between H2S and H3S molecules. Calculated Tc values show 50-70 K in pressure range of 100-150 GPa within the harmonic approximation, which can reproduce the experimentally observed low-Tc phase. These findings give a new aspect of the excellent superconductivity in compressed sulfur-hydrogen system.

Phase transition studies of BiMnO{sub 3}: Mean field theory approximations

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

Lakshmi Priya, K. B.; Natesan, Baskaran, E-mail: nbaski@nitt.edu

We studied the phase transition and magneto-electric coupling effect of BiMnO{sub 3} by employing mean field theory approximations. To capture the ferromagnetic and ferroelectric transitions of BiMnO{sub 3}, we construct an extended Ising model in a 2D square lattice, wherein, the magnetic (electric) interactions are described in terms of the direct interactions between the localized magnetic (electric dipole) moments of Mn ions with their nearest neighbors. To evaluate our model, we obtain magnetization, magnetic susceptibility and electric polarization using mean field approximation calculations. Our results reproduce both the ferromagnetic and the ferroelectric transitions, matching very well with the experimental reports.more » Furthermore, consistent with experimental observations, our mean field results suggest that there is indeed a coupling between the magnetic and electric ordering in BiMnO{sub 3}.« less

Random-Phase Approximation Methods

NASA Astrophysics Data System (ADS)

Chen, Guo P.; Voora, Vamsee K.; Agee, Matthew M.; Balasubramani, Sree Ganesh; Furche, Filipp

2017-05-01

Random-phase approximation (RPA) methods are rapidly emerging as cost-effective validation tools for semilocal density functional computations. We present the theoretical background of RPA in an intuitive rather than formal fashion, focusing on the physical picture of screening and simple diagrammatic analysis. A new decomposition of the RPA correlation energy into plasmonic modes leads to an appealing visualization of electron correlation in terms of charge density fluctuations. Recent developments in the areas of beyond-RPA methods, RPA correlation potentials, and efficient algorithms for RPA energy and property calculations are reviewed. The ability of RPA to approximately capture static correlation in molecules is quantified by an analysis of RPA natural occupation numbers. We illustrate the use of RPA methods in applications to small-gap systems such as open-shell d- and f-element compounds, radicals, and weakly bound complexes, where semilocal density functional results exhibit strong functional dependence.

Combined Henyey-Greenstein and Rayleigh phase function.

PubMed

Liu, Quanhua; Weng, Fuzhong

2006-10-01

The phase function is an important parameter that affects the distribution of scattered radiation. In Rayleigh scattering, a scatterer is approximated by a dipole, and its phase function is analytically related to the scattering angle. For the Henyey-Greenstein (HG) approximation, the phase function preserves only the correct asymmetry factor (i.e., the first moment), which is essentially important for anisotropic scattering. When the HG function is applied to small particles, it produces a significant error in radiance. In addition, the HG function is applied only for an intensity radiative transfer. We develop a combined HG and Rayleigh (HG-Rayleigh) phase function. The HG phase function plays the role of modulator extending the application of the Rayleigh phase function for small asymmetry scattering. The HG-Rayleigh phase function guarantees the correct asymmetry factor and is valid for a polarization radiative transfer. It approaches the Rayleigh phase function for small particles. Thus the HG-Rayleigh phase function has wider applications for both intensity and polarimetric radiative transfers. For microwave radiative transfer modeling in this study, the largest errors in the brightness temperature calculations for weak asymmetry scattering are generally below 0.02 K by using the HG-Rayleigh phase function. The errors can be much larger, in the 1-3 K range, if the Rayleigh and HG functions are applied separately.

A COCHLEAR MODEL USING THE TIME-AVERAGED LAGRANGIAN AND THE PUSH-PULL MECHANISM IN THE ORGAN OF CORTI.

PubMed

Yoon, Yongjin; Puria, Sunil; Steele, Charles R

2009-09-05

In our previous work, the basilar membrane velocity V(BM) for a gerbil cochlea was calculated and compared with physiological measurements. The calculated V(BM) showed excessive phase excursion and, in the active case, a best-frequency place shift of approximately two fifths of an octave higher. Here we introduce a refined model that uses the time-averaged Lagrangian for the conservative system to resolve the phase excursion issues. To improve the overestimated best-frequency place found in the previous feed-forward active model, we implement in the new model a push-pull mechanism from the outer hair cells and phalangeal process. Using this new model, the V(BM) for the gerbil cochlea was calculated and compared with animal measurements, The results show excellent agreement for mapping the location of the maximum response to frequency, while the agreement for the response at a fixed point as a function of frequency is excellent for the amplitude and good for the phase.

A COCHLEAR MODEL USING THE TIME-AVERAGED LAGRANGIAN AND THE PUSH-PULL MECHANISM IN THE ORGAN OF CORTI

PubMed Central

YOON, YONGJIN; PURIA, SUNIL; STEELE, CHARLES R.

2010-01-01

In our previous work, the basilar membrane velocity VBM for a gerbil cochlea was calculated and compared with physiological measurements. The calculated VBM showed excessive phase excursion and, in the active case, a best-frequency place shift of approximately two fifths of an octave higher. Here we introduce a refined model that uses the time-averaged Lagrangian for the conservative system to resolve the phase excursion issues. To improve the overestimated best-frequency place found in the previous feed-forward active model, we implement in the new model a push-pull mechanism from the outer hair cells and phalangeal process. Using this new model, the VBM for the gerbil cochlea was calculated and compared with animal measurements, The results show excellent agreement for mapping the location of the maximum response to frequency, while the agreement for the response at a fixed point as a function of frequency is excellent for the amplitude and good for the phase. PMID:20485540

Direct Calculation of the Scattering Amplitude Without Partial Wave Decomposition. III; Inclusion of Correlation Effects

NASA Technical Reports Server (NTRS)

Shertzer, Janine; Temkin, Aaron

2007-01-01

In the first two papers in this series, we developed a method for studying electron-hydrogen scattering that does not use partial wave analysis. We constructed an ansatz for the wave function in both the static and static exchange approximations and calculated the full scattering amplitude. Here we go beyond the static exchange approximation, and include correlation in the wave function via a modified polarized orbital. This correlation function provides a significant improvement over the static exchange approximation: the resultant elastic scattering amplitudes are in very good agreement with fully converged partial wave calculations for electron-hydrogen scattering. A fully variational modification of this approach is discussed in the conclusion of the article Popular summary of Direct calculation of the scattering amplitude without partial wave expansion. III ....." by J. Shertzer and A. Temkin. In this paper we continue the development of In this paper we continue the development of a new approach to the way in which researchers have traditionally used to calculate the scattering cross section of (low-energy) electrons from atoms. The basic mathematical problem is to solve the Schroedinger Equation (SE) corresponding the above physical process. Traditionally it was always the case that the SE was reduced to a sequence of one-dimensional (ordinary) differential equations - called partial waves which were solved and from the solutions "phase shifts" were extracted, from which the scattering cross section was calculated.

Finite-temperature Gutzwiller approximation from the time-dependent variational principle

NASA Astrophysics Data System (ADS)

Lanatà, Nicola; Deng, Xiaoyu; Kotliar, Gabriel

2015-08-01

We develop an extension of the Gutzwiller approximation to finite temperatures based on the Dirac-Frenkel variational principle. Our method does not rely on any entropy inequality, and is substantially more accurate than the approaches proposed in previous works. We apply our theory to the single-band Hubbard model at different fillings, and show that our results compare quantitatively well with dynamical mean field theory in the metallic phase. We discuss potential applications of our technique within the framework of first-principle calculations.

Calculations of absorbed fractions in small water spheres for low-energy monoenergetic electrons and the Auger-emitting radionuclides (123)Ι and (125)Ι.

PubMed

Bousis, Christos; Emfietzoglou, Dimitris; Nikjoo, Hooshang

2012-12-01

To calculate the absorbed fraction (AF) of low energy electrons in small tissue-equivalent spherical volumes by Monte Carlo (MC) track structure simulation and assess the influence of phase (liquid water versus density-scaled water vapor) and of the continuous-slowing-down approximation (CSDA) used in semi-analytic calculations. An event-by-event MC code simulating the transport of electrons in both the vapor and liquid phase of water using appropriate electron-water interaction cross sections was used to quantify the energy deposition of low-energy electrons in spherical volumes. Semi-analytic calculations within the CSDA using a convolution integral of the Howell range-energy expressions are also presented for comparison. The AF for spherical volumes of radii from 10-1000 nm are presented for monoenergetic electrons over the energy range 100-10,000 eV and the two Auger-emitting radionuclides (125)I and (123)I. The MC calculated AF for the liquid phase are found to be smaller than those of the (density scaled) gas phase by up to 10-20% for the monoenergetic electrons and 10% for the two Auger-emitters. Differences between the liquid-phase MC results and the semi-analytic CSDA calculations are up to ∼ 55% for the monoenergetic electrons and up to ∼ 35% for the two Auger-emitters. Condensed-phase effects in the inelastic interaction of low-energy electrons with water have a noticeable but relatively small impact on the AF for the energy range and target sizes examined. Depending on the electron energies, the semi-analytic approach may lead to sizeable errors for target sizes with linear dimensions below 1 micron.

All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases

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

Bhandari, Churna; van Schilfgaarde, Mark; Kotani, Takao

The electronic band structure of SrTiO3 is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGW or single-shot G0W0 calculations, the gap is found to be significantly overestimated compared to experiment. After putting in a correction for the underestimate of the screening by the random phase approximation in terms of a 0.8Σ approach, the gap is still overestimated. The 0.8Σ approach is discussed and justified in terms of various recent literature results including electron-hole corrections. Adding a lattice polarization correction (LPC) in the q→0 limit for the screening of W, agreement with experiment is recovered. Themore » LPC is alternatively estimated using a polaron model. Here, we apply our approach to the cubic and tetragonal phases as well as a hypothetical layered postperovskite structure and find that the local density approximation (LDA) to GW gap correction is almost independent of structure.« less

All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases

DOE PAGES

Bhandari, Churna; van Schilfgaarde, Mark; Kotani, Takao; ...

2018-01-23

The electronic band structure of SrTiO3 is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGW or single-shot G0W0 calculations, the gap is found to be significantly overestimated compared to experiment. After putting in a correction for the underestimate of the screening by the random phase approximation in terms of a 0.8Σ approach, the gap is still overestimated. The 0.8Σ approach is discussed and justified in terms of various recent literature results including electron-hole corrections. Adding a lattice polarization correction (LPC) in the q→0 limit for the screening of W, agreement with experiment is recovered. Themore » LPC is alternatively estimated using a polaron model. Here, we apply our approach to the cubic and tetragonal phases as well as a hypothetical layered postperovskite structure and find that the local density approximation (LDA) to GW gap correction is almost independent of structure.« less

The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni)

NASA Astrophysics Data System (ADS)

Erkisi, A.; Surucu, G.; Deligoz, E.

2018-03-01

In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are carried out in the framework of density functional theory (DFT) within the plane-wave pseudopotential method. The exchange-correlation potential is approximated by generalized-gradient spin approach (GGA). The intra-atomic Coulomb repulsion is also taken into account in calculations (GGA + U). We have considered two generalized-gradient spin approximation functionals, which are Perdew-Burke-Ernzerhof (PBE) and PBE for solids (PBEsol) for structural parameter calculations when it included Hubbard potential. Although the spin-polarized electronic band structures of PbCo1/2Nb1/2O3 and PbNi1/2Nb1/2O3 systems exhibit metallic property in ferromagnetic phase, a bandgap is observed in spin-down states of PbFe1/2Nb1/2O3 resulting in half-metallic behavior. The main reason for this behavior is attributed to the hybridization between d-states of transition metal atoms and p-states of oxygen atoms. The stability mechanically and the calculated mechanical properties by using elastic constants show that these compounds are mechanically stable in tetragonal phase and have anisotropic character mechanically.

Influence of the starting temperature of calorimetric measurements on the accuracy of determined magnetocaloric effect

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

Moreno-Ramirez, L. M.; Franco, V.; Conde, A.

Availability of a restricted heat capacity data range has a clear influence on the accuracy of calculated magnetocaloric effect, as confirmed by both numerical simulations and experimental measurements. Simulations using the Bean-Rodbell model show that, in general, the approximated magnetocaloric effect curves calculated using a linear extrapolation of the data starting from a selected temperature point down to zero kelvin deviate in a non-monotonic way from those correctly calculated by fully integrating the data from near zero temperatures. However, we discovered that a particular temperature range exists where the approximated magnetocaloric calculation provides the same result as the fully integratedmore » one. These specific truncated intervals exist for both first and second order phase transitions and are the same for the adiabatic temperature change and magnetic entropy change curves. Here, the effect of this truncated integration in real samples was confirmed using heat capacity data of Gd metal and Gd 5Si 2Ge 2 compound measured from near zero temperatures.« less

Influence of the starting temperature of calorimetric measurements on the accuracy of determined magnetocaloric effect

DOE PAGES

Moreno-Ramirez, L. M.; Franco, V.; Conde, A.; ...

2018-02-27

Availability of a restricted heat capacity data range has a clear influence on the accuracy of calculated magnetocaloric effect, as confirmed by both numerical simulations and experimental measurements. Simulations using the Bean-Rodbell model show that, in general, the approximated magnetocaloric effect curves calculated using a linear extrapolation of the data starting from a selected temperature point down to zero kelvin deviate in a non-monotonic way from those correctly calculated by fully integrating the data from near zero temperatures. However, we discovered that a particular temperature range exists where the approximated magnetocaloric calculation provides the same result as the fully integratedmore » one. These specific truncated intervals exist for both first and second order phase transitions and are the same for the adiabatic temperature change and magnetic entropy change curves. Here, the effect of this truncated integration in real samples was confirmed using heat capacity data of Gd metal and Gd 5Si 2Ge 2 compound measured from near zero temperatures.« less

Pion properties at finite isospin chemical potential with isospin symmetry breaking

NASA Astrophysics Data System (ADS)

Wu, Zuqing; Ping, Jialun; Zong, Hongshi

2017-12-01

Pion properties at finite temperature, finite isospin and baryon chemical potentials are investigated within the SU(2) NJL model. In the mean field approximation for quarks and random phase approximation fpr mesons, we calculate the pion mass, the decay constant and the phase diagram with different quark masses for the u quark and d quark, related to QCD corrections, for the first time. Our results show an asymmetry between μI <0 and μI >0 in the phase diagram, and different values for the charged pion mass (or decay constant) and neutral pion mass (or decay constant) at finite temperature and finite isospin chemical potential. This is caused by the effect of isospin symmetry breaking, which is from different quark masses. Supported by National Natural Science Foundation of China (11175088, 11475085, 11535005, 11690030) and the Fundamental Research Funds for the Central Universities (020414380074)

SAS-2 gamma-ray observations of PSR 1747-46. [radio pulsar

NASA Technical Reports Server (NTRS)

Thompson, D. J.; Fichtel, C. E.; Kniffen, D. A.; Ogelman, H. B.; Lamb, R. C.

1976-01-01

Evidence is reported for the observation of gamma-ray emission from the radio pulsar PSR 1747-46 by the gamma-ray telescope aboard SAS 2. The evidence is based on the presence of both an approximately 3-sigma enhancement of gamma rays at the pulsar's location and an approximately 4-sigma peak in the phase plot of 79 gamma-ray events whose phase was calculated from the pulsar's known period. The gamma-ray pulsation is found to appear at a phase lag of about 0.16 from that predicted by the radio observations. The pulsed gamma-ray fluxes above 35 MeV and 100 MeV are estimated, and it is shown that the gamma-ray pulse width is similar to the radio pulse width. It is concluded that PSR 1747-46 is a most likely candidate for pulsed gamma-ray emission.

Harmonic and Anharmonic Free Energies in Superlattices of Soft Particle Systems

NASA Astrophysics Data System (ADS)

Travesset, Alex; Calero, Carles; Knorowski, Chris

Many problems in self and directed assembly rely on the rigorous calculation of free energies. In systems of nanoparticles with capping ligands, for example, superlattices are found in closely competing structures, such as hcp/fcc, cubic/hexagonal diamond or those isomorphic between MgCu2 and MgZn2. With this motivation, we investigate a general method to calculate free energy of crystalline solids by considering the harmonic approximation and quasistatically switching the anharmonic contribution. The advantage of the method is that the harmonic approximation provides an already very accurate estimate of the free energy, and therefore the anharmonic term is numerically very small and can be determined to very high accuracy. We further show that the anharmonic contribution to the free energy satisfies a number of exact inequalities that place con- strains on its magnitude and allows approximate but fast and accurate estimates. We apply it to Lennard Jones sytems where we demonstrate that hcp is the equilibrium phase at low temperature and pressure and obtain the coexistence curve with the fcc phase, which exhibits reentrant behavior and binary systems that model nanoparticle superlattices with hydrocarbon capping ligand. The research was performed at the Ames Laboratory, which is operated for the US DOE by Iowa State University under Contract Number DE-AC02-07CH11358.

Model forecasting of phase composition of electrolytic alloys Co-Ni-Mn (part 1)

NASA Astrophysics Data System (ADS)

Schmidt, V. V.; Zhikhareva, I. G.

2018-03-01

With the help of four criteria for phase formation, a model forecasting of the phase composition of electrolytic alloy Co-Ni-Mn was carried out; the expected phases were calculated. The boundaries of the chemical content of the metal-solvent (Co) in these phases are determined, depending on the ratio of metal ions in the electrolyte of deposition. Model forecasting of the phase composition of Co-Ni-Mn alloys makes it possible to predict the type and number of Co phases (hexagonal close-packed - HCP-α-Co, face-centered cubic - FCC-β-Co) depending on the mole fraction of the solvent metal (Co). In the first approximation, the forecast allows one to determine the phase and chemical composition of the coating, which corresponds to the specified operational properties.

On the origin independence of the Verdet tensor†

NASA Astrophysics Data System (ADS)

Caputo, M. C.; Coriani, S.; Pelloni, S.; Lazzeretti, P.

2013-07-01

The condition for invariance under a translation of the coordinate system of the Verdet tensor and the Verdet constant, calculated via quantum chemical methods using gaugeless basis sets, is expressed by a vanishing sum rule involving a third-rank polar tensor. The sum rule is, in principle, satisfied only in the ideal case of optimal variational electronic wavefunctions. In general, it is not fulfilled in non-variational calculations and variational calculations allowing for the algebraic approximation, but it can be satisfied for reasons of molecular symmetry. Group-theoretical procedures have been used to determine (i) the total number of non-vanishing components and (ii) the unique components of both the polar tensor appearing in the sum rule and the axial Verdet tensor, for a series of symmetry groups. Test calculations at the random-phase approximation level of accuracy for water, hydrogen peroxide and ammonia molecules, using basis sets of increasing quality, show a smooth convergence to zero of the sum rule. Verdet tensor components calculated for the same molecules converge to limit values, estimated via large basis sets of gaugeless Gaussian functions and London orbitals.

Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics

NASA Astrophysics Data System (ADS)

Pinilla, Carlos; Blanchard, Marc; Balan, Etienne; Ferlat, Guillaume; Vuilleumier, Rodolphe; Mauri, Francesco

2014-06-01

The equilibrium fractionation factor between two phases is of importance for the understanding of many planetary and environmental processes. Although thermodynamic equilibrium can be achieved between minerals at high temperature, many natural processes involve reactions between liquids or aqueous solutions and solids. For crystals, the fractionation factor α can be theoretically determined using a statistical thermodynamic approach based on the vibrational properties of the phases. These calculations are mostly performed in the harmonic approximation, using empirical or ab-initio force fields. In the case of aperiodic and dynamic systems such as liquids or solutions, similar calculations can be done using finite-size molecular clusters or snapshots obtained from molecular dynamics (MD) runs. It is however difficult to assess the effect of these approximate models on the isotopic fractionation properties. In this work we present a systematic study of the calculation of the D/H and 18O/16O equilibrium fractionation factors in water for the liquid/vapour and ice/vapour phases using several levels of theory within the simulations. Namely, we use a thermodynamic integration approach based on Path Integral MD calculations (PIMD) and an empirical potential model of water. Compared with standard MD, PIMD takes into account quantum effects in the thermodynamic modeling of systems and the exact fractionation factor for a given potential can be obtained. We compare these exact results with those of modeling strategies usually used, which involve the mapping of the quantum system on its harmonic counterpart. The results show the importance of including configurational disorder for the estimation of isotope fractionation in liquid phases. In addition, the convergence of the fractionation factor as a function of parameters such as the size of the simulated system and multiple isotope substitution is analyzed, showing that isotope fractionation is essentially a local effect in the investigated system.

National Program for Inspection of Non-Federal Dams. Woods Pond (Valley Mill) Dam (MA 00731), Housatonic River Basin, Lee-Lenox, Massachusetts. Phase I Inspection Report.

DTIC Science & Technology

1979-07-01

the gates as he feels is required. 1.3 Pertinent Data -.. - All elevation reported herein are approximate and based on the assumption that the top of... assumptions , the outflow due to dam failure was .. calculated to be approximately 9,940 cfs. The flow v-.-_ just prior to failure would be approximately...v w 0 w w w w l -9- .5 -%ml N.- - w - -’V ... vr . 1-. 7 7 CApme a "Wan CjgMT A.,j ..4 h ~ omAij8LJ-1 COMPUTED Pi IMAubgmMOM& Iumlmum PAOJEC DATE

A separate phase drag model and a surrogate approximation for simulation of the steam assisted gravity drainage (SAGD) process

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

Padrino-Inciarte, Juan Carlos; Ma, Xia; VanderHeyden, W. Brian

General ensemble phase averaged equations for multiphase flows have been specialized for the simulation of the steam assisted gravity drainage (SAGD) process. In the average momentum equation, fluid-solid and fluid-fluid viscous interactions are represented by separate force terms. This equation has a form similar to that of Darcy’s law for multiphase flow but augmented by the fluid-fluid viscous forces. Models for these fluid-fluid interactions are suggested and implemented into the numerical code CartaBlanca. Numerical results indicate that the model captures the main features of the multiphase flow in the SAGD process, but the detailed features, such as plumes are missed.more » We find that viscous coupling among the fluid phases is important. Advection time scales for the different fluids differ by several orders of magnitude because of vast viscosity differences. Numerically resolving all of these time scales is time consuming. To address this problem, we introduce a steam surrogate approximation to increase the steam advection time scale, while keeping the mass and energy fluxes well approximated. This approximation leads to about a 40-fold speed-up in execution speed of the numerical calculations at the cost of a few percent error in the relevant quantities.« less

A separate phase drag model and a surrogate approximation for simulation of the steam assisted gravity drainage (SAGD) process

DOE PAGES

Padrino-Inciarte, Juan Carlos; Ma, Xia; VanderHeyden, W. Brian; ...

2016-01-01

General ensemble phase averaged equations for multiphase flows have been specialized for the simulation of the steam assisted gravity drainage (SAGD) process. In the average momentum equation, fluid-solid and fluid-fluid viscous interactions are represented by separate force terms. This equation has a form similar to that of Darcy’s law for multiphase flow but augmented by the fluid-fluid viscous forces. Models for these fluid-fluid interactions are suggested and implemented into the numerical code CartaBlanca. Numerical results indicate that the model captures the main features of the multiphase flow in the SAGD process, but the detailed features, such as plumes are missed.more » We find that viscous coupling among the fluid phases is important. Advection time scales for the different fluids differ by several orders of magnitude because of vast viscosity differences. Numerically resolving all of these time scales is time consuming. To address this problem, we introduce a steam surrogate approximation to increase the steam advection time scale, while keeping the mass and energy fluxes well approximated. This approximation leads to about a 40-fold speed-up in execution speed of the numerical calculations at the cost of a few percent error in the relevant quantities.« less

Near optimum digital phase locked loops.

NASA Technical Reports Server (NTRS)

Polk, D. R.; Gupta, S. C.

1972-01-01

Near optimum digital phase locked loops are derived utilizing nonlinear estimation theory. Nonlinear approximations are employed to yield realizable loop structures. Baseband equivalent loop gains are derived which under high signal to noise ratio conditions may be calculated off-line. Additional simplifications are made which permit the application of the Kalman filter algorithms to determine the optimum loop filter. Performance is evaluated by a theoretical analysis and by simulation. Theoretical and simulated results are discussed and a comparison to analog results is made.

SPIDERMAN: Fast code to simulate secondary transits and phase curves

NASA Astrophysics Data System (ADS)

Louden, Tom; Kreidberg, Laura

2017-11-01

SPIDERMAN calculates exoplanet phase curves and secondary eclipses with arbitrary surface brightness distributions in two dimensions. The code uses a geometrical algorithm to solve exactly the area of sections of the disc of the planet that are occulted by the star. Approximately 1000 models can be generated per second in typical use, which makes making Markov Chain Monte Carlo analyses practicable. The code is modular and allows comparison of the effect of multiple different brightness distributions for a dataset.

Restrictions on the Quasi-Linear Description of Electron-Chorus Interaction in the Earth's Magnetosphere

NASA Technical Reports Server (NTRS)

Khazanov, George V.; Sibeck, David G.

2013-01-01

The interaction of electrons with coherent chorus waves in the random phase approximation can be described as quasi-linear diffusion for waves with amplitudes below some limit. The limit is calculated for relativistic and non-relativistic electrons. For stronger waves, the friction force should be taken into account.

When Density Functional Approximations Meet Iron Oxides.

PubMed

Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yong; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong

2016-10-11

Three density functional approximations (DFAs), PBE, PBE+U, and Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, α-FeOOH, α-Fe 2 O 3 , Fe 3 O 4 , and FeO. Comparing our calculated results with available experimental data, we found that HSE (a = 0.15) (containing 15% "screened" Hartree-Fock exchange) can provide reliable values of lattice constants, Fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard HSE (a = 0.25) seriously overestimates the band gaps and formation energies. For PBE+U, a suitable U value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same U value. Subsequently, we calculated the Gibbs free energies of transformation reactions among iron oxides using the HSE (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides.

First-principles modeling of hafnia-based nanotubes.

PubMed

Evarestov, Robert A; Bandura, Andrei V; Porsev, Vitaly V; Kovalenko, Alexey V

2017-09-15

Hybrid density functional theory calculations were performed for the first time on structure, stability, phonon frequencies, and thermodynamic functions of hafnia-based single-wall nanotubes. The nanotubes were rolled up from the thin free layers of cubic and tetragonal phases of HfO 2 . It was shown that the most stable HfO 2 single-wall nanotubes can be obtained from hexagonal (111) layer of the cubic phase. Phonon frequencies have been calculated for different HfO 2 nanolayers and nanotubes to prove the local stability and to find the thermal contributions to their thermodynamic functions. The role of phonons in stability of nanotubes seems to be negligible for the internal energy and noticeable for the Helmholtz free energy. Zone folding approach has been applied to estimate the connection between phonon modes of the layer and nanotubes and to approximate the nanotube thermodynamic properties. It is found that the zone-folding approximation is sufficiently accurate for heat capacity, but less accurate for entropy. The comparison has been done between the properties of TiO 2 , ZrO 2 , and HfO 2 . © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Ab initio construction of magnetic phase diagrams in alloys: The case of Fe 1-xMn xPt

DOE PAGES

Pujari, B. S.; Larson, P.; Antropov, V. P.; ...

2015-07-28

A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. The application to the Fe 1–xMn xPt “magnetic chameleon” system yields the sequence of magnetic phases at T = 0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of themore » magnetic phase diagram is demonstrated.« less

Asymptotic normalization coefficients of resonant and bound states from the phase shifts for α α and α 12C scattering

NASA Astrophysics Data System (ADS)

Orlov, Yu. V.; Irgaziev, B. F.; Nikitina, L. I.

2016-01-01

Recently we have published a paper [Irgaziev, Phys. Rev. C 91, 024002 (2015), 10.1103/PhysRevC.91.024002] where the S -matrix pole method (SMP), which is only valid for resonances, has been developed to derive an explicit expression for the asymptotic normalization coefficient (ANC) and is applied to the low-energy resonant states of nucleon +α and α +12C systems. The SMP results are compared with the effective-range expansion method (EFE) results. In the present paper the SMP and EFE plus the Padé approximation are applied to study the excited 2+ resonant states of 9Be. A contradiction is found between descriptions of the experimental phase shift data for α α scattering and of the 9Be resonant energy for 2+ state. Using the EFE method, we also calculate the ANC for the 9Be ground 0+ state with a very small width. This ANC agrees well with the value calculated using the known analytical expression for narrow resonances. In addition, for the α +12C states 1- and 3- the SMP results are compared with the Padé approximation results. We find that the Padé approximation improves a resonance width description compared with the EFE results. The EFE method is also used to calculate the ANCs for the bound 0mml:mprescripts>O ground 0+ state and for the excited 1- and 2+ levels, which are situated near the threshold of α +12C channel.

Stability, Elastic Properties, and Deformation of LiBN2: A Potential High-Energy Material.

PubMed

Zhu, Chunye; Zhu, Wenjun; Yang, Yanqiang

2018-05-15

Searching for high-energy-density materials is of great interest in scientific research and for industrial applications. Using an unbiased structure prediction method and first-principles calculations, we investigated the phase stability of LiBN 2 from 0 to100 GPa. Two new structures with space groups P4̅2 1 m and Pnma were discovered. The theoretical calculations revealed that Pnma LiBN 2 is stable with respect to a mixture of 1 / 3 Li 3 N, BN, and 1 / 3 N 2 above 22 GPa. The electronic band structure revealed that Pnma LiBN 2 has an indirect band gap of 2.3 eV, which shows a nonmetallic feature. The Pnma phase has a high calculated bulk modulus and shear modulus, indicating its incompressible nature. The microscopic mechanism of the structural deformation was demonstrated by ideal tensile shear strength calculations. It is worth mentioning that Pnma LiBN 2 is dynamically stable under ambient conditions. The decomposition of this phase is exothermic, releasing an energy of approximately 1.23 kJ/g at the PBE level. The results provide new thoughts for designing and synthesizing novel high-energy compounds in ternary systems.

Bayesian sample size calculations in phase II clinical trials using a mixture of informative priors.

PubMed

Gajewski, Byron J; Mayo, Matthew S

2006-08-15

A number of researchers have discussed phase II clinical trials from a Bayesian perspective. A recent article by Mayo and Gajewski focuses on sample size calculations, which they determine by specifying an informative prior distribution and then calculating a posterior probability that the true response will exceed a prespecified target. In this article, we extend these sample size calculations to include a mixture of informative prior distributions. The mixture comes from several sources of information. For example consider information from two (or more) clinicians. The first clinician is pessimistic about the drug and the second clinician is optimistic. We tabulate the results for sample size design using the fact that the simple mixture of Betas is a conjugate family for the Beta- Binomial model. We discuss the theoretical framework for these types of Bayesian designs and show that the Bayesian designs in this paper approximate this theoretical framework. Copyright 2006 John Wiley & Sons, Ltd.

Interior radiances in optically deep absorbing media. III Scattering from Haze L

NASA Technical Reports Server (NTRS)

Kattawar, G. W.; Plass, G. N.

1975-01-01

The interior radiances are calculated within an optically deep absorbing medium scattering according to the Haze L phase function. The dependence on the solar zenith angle, the single scattering albedo, and the optical depth within the medium is calculated by the matrix operator method. The development of the asymptotic angular distribution of the radiance in the diffusion region is illustrated through a number of examples; it depends only on the single scattering albedo and on the phase function for single scattering. The exact values of the radiance in the diffusion region are compared with values calculated from the approximate equations proposed by Van de Hulst. The variation of the radiance near the lower boundary of an optically thick medium is illustrated with examples. The attenuation length is calculated for various single scattering albedos and compared with the corresponding values for Rayleigh scattering. The ratio of the upward to the downward flux is found to be remarkably constant within the medium.

Statistical mechanics of light elements at high pressure. VI - Liquid-state calculations with Thomas-Fermi-Dirac theory

NASA Technical Reports Server (NTRS)

Macfarlane, J. J.

1984-01-01

A model free energy is developed for hydrogen-helium mixtures based on solid-state Thomas-Fermi-Dirac calculations at pressures relevant to the interiors of giant planets. Using a model potential similar to that for a two-component plasma, effective charges for the nuclei (which are in general smaller than the actual charges because of screening effects) are parameterized, being constrained by calculations at a number of densities, compositions, and lattice structures. These model potentials are then used to compute the equilibrium properties of H-He fluids using a charged hard-sphere model. The results find critical temperatures of about 0 K, 500 K, and 1500 K, for pressures of 10, 100, and 1000 Mbar, respectively. These phase separation temperatures are considerably lower (approximately 6,000-10,000 K) than those found from calculations using free electron perturbation theory, and suggest that H-He solutions should be stable against phase separation in the metallic zones of Jupiter and Saturn.

Equation of State and Viscosity of Tantalum and Iron from First Principles

NASA Astrophysics Data System (ADS)

Miljacic, Ljubomir; Demers, Steven; van de Walle, Axel

2011-03-01

To understand and model at continuum level the high-energy-density dynamic response in transition metals like Tantalum and Iron, as it arises in hypervelocity impact experiments, an accurate prediction of the underlying thermodynamic and kinetic properties for a range of temperatures and pressures is of critical importance. The relevant time scale of atomic motion in a dense gas, liquid, and solid is accessible with ab-initio Molecular Dynamics (MD) simulations. We calculate EoS for Ta and Fe via Thermodynamical Integration in 2D (V,T) phase space throughout different single and two-component phases. To reduce the ab-initio demand in selected regions of the space, we fit available gas-liquid data to the Peng-Robinson model and treat the solid phase within the Boxed-quasi-harmonic approximation. In the fluid part of the 2D phase space, we calculate shear viscosity via Green-Kubo relations, as time integration of the stress autocorrelation function.

First-principles study of high-pressure structural phase transitions of magnesium

NASA Astrophysics Data System (ADS)

Liu, Qiuxiang; Fan, Changzeng; Zhang, Ruijun

2009-06-01

The structural phase transitions for the hcp, bcc, dhcp, and fcc of magnesium at hydrostatic pressures larger than about 200 GPa at zero temperature are studied by first-principles total energy calculations. The plane-wave basis pseudopotential method has been adopted, in which the generalized gradient approximation implanted in the CASTEP code is employed. By comparing the enthalpy differences of the hcp structure with other three structures under different pressures, it can be seen that when the pressure becomes higher than about 65, 130, and 190 GPa, the bcc, dhcp, and fcc structures become more stable relative to the hcp structure, respectively. Due to the lowest enthalpy value of the bcc structure above 65 GPa, it can be deduced that magnesium may transform to the bcc structure from the ground state hcp structure around 65 GPa, but no further phase transitions occur without additionally applying high temperature. In addition, the equation of state of magnesium is calculated, indicating that bcc structure is the softest phase.

Transformation of γ-alumina to θ-alumina

NASA Astrophysics Data System (ADS)

Cai, Shuhui; Sohlberg, Karl; Rashkeev, Sergey; Pantelides, Sokrates T.

2002-03-01

γ- and θ-alumina are two metastable phases of aluminum oxide observed along the dehydration sequence of boehmite upon thermal treatment before conversion to the final product α-alumina. The transformation from the γ to the θ phase can best be studied by using Al_16O_24 cells. Motion of eight Al atoms from their γ-alumina positions to new positions and no O motions result in an approximate structure that, upon relaxation by first-principles calculations, becomes the known θ-alumina structure. Total-energy calculations along the paths of atomic motions have been used to map out possible synergistic transformation pathways. This work was supported in part by the USDoE and a NSF GOALI Grant with Alcoa, Inc.

Cumulant Green's function calculations of plasmon satellites in bulk sodium: Influence of screening and the crystal environment

NASA Astrophysics Data System (ADS)

Zhou, Jianqiang Sky; Gatti, Matteo; Kas, J. J.; Rehr, J. J.; Reining, Lucia

2018-01-01

We present ab initio calculations of the photoemission spectra of bulk sodium using different flavors of the cumulant expansion approximation for the Green's function. In particular, we study the dispersion and intensity of the plasmon satellites. We show that the satellite spectrum is much more sensitive to many details than the quasiparticle spectrum, which suggests that the experimental investigation of satellites could yield additional information beyond the usual studies of the band structure. In particular, a comparison to the homogeneous electron gas shows that the satellites are influenced by the crystal environment, although the crystal potential in sodium is weak. Moreover, the temperature dependence of the lattice constant is reflected in the position of the satellites. Details of the screening also play an important role; in particular, the contribution of transitions from 2 s and 2 p semicore levels influences the satellites, but not the quasiparticle. Moreover, inclusion of contributions to the screening beyond the random-phase approximation has an effect on the satellites. Finally, we elucidate the importance of the coupling of electrons and holes by comparing the results of the time-ordered and the retarded cumulant expansion approximations. Again, we find small but noticeable differences. Since all the small effects add up, our most advanced calculation yields a satellite position which is improved with respect to previous calculations by almost 1 eV. This stresses the fact that the calculation of satellites is much more delicate than the calculation of a quasiparticle band structure.

Vortex Loops at the Superfluid Lambda Transition: An Exact Theory?

NASA Technical Reports Server (NTRS)

Williams, Gary A.

2003-01-01

A vortex-loop theory of the superfluid lambda transition has been developed over the last decade, with many results in agreement with experiments. It is a very simple theory, consisting of just three basic equations. When it was first proposed the main uncertainty in the theory was the use Flory scaling to find the fractal dimension of the random-walking vortex loops. Recent developments in high-resolution Monte Carlo simulations have now made it possible to verify the accuracy of this Flory-scaling assumption. Although the loop theory is not yet rigorously proven to be exact, the Monte Carlo results show at the least that it is an extremely good approximation. Recent loop calculations of the critical Casimir effect in helium films in the superfluid phase T < Tc will be compared with similar perturbative RG calculations in the normal phase T > Tc; the two calculations are found to match very nicely right at Tc.

Updated constraints on the light-neutrino exchange mechanisms of the 0νββ-decay

NASA Astrophysics Data System (ADS)

Štefánik, Dušan; Dvornický, Rastislav; Šimkovic, Fedor

2015-10-01

The neutrinoless double-beta (0νββ) decay associated with light neutrino exchange mechanisms, which are due to both left-handed V-A and right-handed V+A leptonic and hadronic currents, is discussed by using the recent progress achieved by the GERDA, EXO and KamlandZen experiments. The upper limits for effective neutrino mass mββ and the parameters <λ> and <η> characterizing the right handed current mechanisms are deduced from the data on the 0νββ-decay of 76Ge and 136Xe using nuclear matrix elements calculated within the nuclear shell model and quasiparticle random phase approximation and phase-space factors calculated with exact Dirac wave functions with finite nuclear size and electron screening. The careful analysis of upper constraints on effective lepton number violating parameters assumes a competition of the above mechanisms and arbitrary values of involved CP violating phases.

Stability of the body-centred-cubic phase of iron in the Earth's inner core.

PubMed

Belonoshko, Anatoly B; Ahuja, Rajeev; Johansson, Börje

2003-08-28

Iron is thought to be the main constituent of the Earth's core, and considerable efforts have therefore been made to understand its properties at high pressure and temperature. While these efforts have expanded our knowledge of the iron phase diagram, there remain some significant inconsistencies, the most notable being the difference between the 'low' and 'high' melting curves. Here we report the results of molecular dynamics simulations of iron based on embedded atom models fitted to the results of two implementations of density functional theory. We tested two model approximations and found that both point to the stability of the body-centred-cubic (b.c.c.) iron phase at high temperature and pressure. Our calculated melting curve is in agreement with the 'high' melting curve, but our calculated phase boundary between the hexagonal close packed (h.c.p.) and b.c.c. iron phases is in good agreement with the 'low' melting curve. We suggest that the h.c.p.-b.c.c. transition was previously misinterpreted as a melting transition, similar to the case of xenon, and that the b.c.c. phase of iron is the stable phase in the Earth's inner core.

Superconducting H5S2 phase in sulfur-hydrogen system under high-pressure

PubMed Central

Ishikawa, Takahiro; Nakanishi, Akitaka; Shimizu, Katsuya; Katayama-Yoshida, Hiroshi; Oda, Tatsuki; Suzuki, Naoshi

2016-01-01

Recently, hydrogen sulfide was experimentally found to show the high superconducting critical temperature (Tc) under high-pressure. The superconducting Tc shows 30–70 K in pressure range of 100–170 GPa (low-Tc phase) and increases to 203 K, which sets a record for the highest Tc in all materials, for the samples annealed by heating it to room temperature at pressures above 150 GPa (high-Tc phase). Here we present a solid H5S2 phase predicted as the low-Tc phase by the application of the genetic algorithm technique for crystal structure searching and first-principles calculations to sulfur-hydrogen system under high-pressure. The H5S2 phase is thermodynamically stabilized at 110 GPa, in which asymmetric hydrogen bonds are formed between H2S and H3S molecules. Calculated Tc values show 50–70 K in pressure range of 100–150 GPa within the harmonic approximation, which can reproduce the experimentally observed low-Tc phase. These findings give a new aspect of the excellent superconductivity in compressed sulfur-hydrogen system. PMID:26983593

Hexagonal boron nitride and water interaction parameters

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

Wu, Yanbin; Aluru, Narayana R., E-mail: aluru@illinois.edu; Wagner, Lucas K.

2016-04-28

The study of hexagonal boron nitride (hBN) in microfluidic and nanofluidic applications at the atomic level requires accurate force field parameters to describe the water-hBN interaction. In this work, we begin with benchmark quality first principles quantum Monte Carlo calculations on the interaction energy between water and hBN, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate water contact angle on bulk hBN, attaining a value within the experimental uncertainties. This paper demonstrates that end-to-end multiscale modeling, starting at detailed many-body quantum mechanics andmore » ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.« less

Predicting the thermodynamic stability of double-perovskite halides from density functional theory

DOE PAGES

Han, Dan; Zhang, Tao; Huang, Menglin; ...

2018-05-24

Recently, a series of double-perovskite halide compounds such as Cs 2AgBiCl 6 and Cs 2AgBiBr 6 have attracted intensive interest as promising alternatives to the solar absorber material CH 3NH 3PbI 3 because they are Pb-free and may exhibit enhanced stability. The thermodynamic stability of a number of double-perovskite halides has been predicted based on density functional theory (DFT) calculations of compound formation energies. In this paper, we found that the stability prediction can be dependent on the approximations used for the exchange-correlation functionals, e.g., the DFT calculations using the widely used Perdew, Burke, Ernzerhof (PBE) functional predict that Csmore » 2AgBiBr 6 is thermodynamically unstable against phase-separation into the competing phases such as AgBr, Cs 2AgBr 3, Cs 3Bi 2Br 9, etc., obviously inconsistent with the good stability observed experimentally. The incorrect prediction by the PBE calculation results from its failure to predict the correct ground-state structures of AgBr, AgCl, and CsCl. By contrast, the DFT calculations based on local density approximation, optB86b-vdW, and optB88-vdW functionals predict the ground-state structures of these binary halides correctly. Furthermore, the optB88-vdW functional is found to give the most accurate description of the lattice constants of the double-perovskite halides and their competing phases. Given these two aspects, we suggest that the optB88-vdW functional should be used for predicting thermodynamic stability in the future high-throughput computational material design or the construction of the Materials Genome database for new double-perovskite halides. As a result, using different exchange-correlation functionals has little influence on the dispersion of the conduction and the valence bands near the electronic bandgap; however, the calculated bandgap can be affected indirectly by the optimized lattice constant, which varies for different functionals.« less

Predicting the thermodynamic stability of double-perovskite halides from density functional theory

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

Han, Dan; Zhang, Tao; Huang, Menglin

Recently, a series of double-perovskite halide compounds such as Cs 2AgBiCl 6 and Cs 2AgBiBr 6 have attracted intensive interest as promising alternatives to the solar absorber material CH 3NH 3PbI 3 because they are Pb-free and may exhibit enhanced stability. The thermodynamic stability of a number of double-perovskite halides has been predicted based on density functional theory (DFT) calculations of compound formation energies. In this paper, we found that the stability prediction can be dependent on the approximations used for the exchange-correlation functionals, e.g., the DFT calculations using the widely used Perdew, Burke, Ernzerhof (PBE) functional predict that Csmore » 2AgBiBr 6 is thermodynamically unstable against phase-separation into the competing phases such as AgBr, Cs 2AgBr 3, Cs 3Bi 2Br 9, etc., obviously inconsistent with the good stability observed experimentally. The incorrect prediction by the PBE calculation results from its failure to predict the correct ground-state structures of AgBr, AgCl, and CsCl. By contrast, the DFT calculations based on local density approximation, optB86b-vdW, and optB88-vdW functionals predict the ground-state structures of these binary halides correctly. Furthermore, the optB88-vdW functional is found to give the most accurate description of the lattice constants of the double-perovskite halides and their competing phases. Given these two aspects, we suggest that the optB88-vdW functional should be used for predicting thermodynamic stability in the future high-throughput computational material design or the construction of the Materials Genome database for new double-perovskite halides. As a result, using different exchange-correlation functionals has little influence on the dispersion of the conduction and the valence bands near the electronic bandgap; however, the calculated bandgap can be affected indirectly by the optimized lattice constant, which varies for different functionals.« less

Phase Diagram and Electronic Structure of Praseodymium and Plutonium

DOE PAGES

Lanatà, Nicola; Yao, Yongxin; Wang, Cai-Zhuang; ...

2015-01-29

We develop a new implementation of the Gutzwiller approximation in combination with the local density approximation, which enables us to study complex 4f and 5f systems beyond the reach of previous approaches. We calculate from first principles the zero-temperature phase diagram and electronic structure of Pr and Pu, finding good agreement with the experiments. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure—contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierlsmore » effect and the Madelung interaction and not the dependence of the electron correlations on the lattice structure.« less

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis.

PubMed

Wilhelm, Jan; Seewald, Patrick; Del Ben, Mauro; Hutter, Jürg

2016-12-13

We present an algorithm for computing the correlation energy in the random phase approximation (RPA) in a Gaussian basis requiring [Formula: see text] operations and [Formula: see text] memory. The method is based on the resolution of the identity (RI) with the overlap metric, a reformulation of RI-RPA in the Gaussian basis, imaginary time, and imaginary frequency integration techniques, and the use of sparse linear algebra. Additional memory reduction without extra computations can be achieved by an iterative scheme that overcomes the memory bottleneck of canonical RPA implementations. We report a massively parallel implementation that is the key for the application to large systems. Finally, cubic-scaling RPA is applied to a thousand water molecules using a correlation-consistent triple-ζ quality basis.

Fast Laplace solver approach to pore-scale permeability

NASA Astrophysics Data System (ADS)

Arns, C. H.; Adler, P. M.

2018-02-01

We introduce a powerful and easily implemented method to calculate the permeability of porous media at the pore scale using an approximation based on the Poiseulle equation to calculate permeability to fluid flow with a Laplace solver. The method consists of calculating the Euclidean distance map of the fluid phase to assign local conductivities and lends itself naturally to the treatment of multiscale problems. We compare with analytical solutions as well as experimental measurements and lattice Boltzmann calculations of permeability for Fontainebleau sandstone. The solver is significantly more stable than the lattice Boltzmann approach, uses less memory, and is significantly faster. Permeabilities are in excellent agreement over a wide range of porosities.

Molecular dynamics study of the melting curve of NiTi alloy under pressure

NASA Astrophysics Data System (ADS)

Zeng, Zhao-Yi; Hu, Cui-E.; Cai, Ling-Cang; Chen, Xiang-Rong; Jing, Fu-Qian

2011-02-01

The melting curve of NiTi alloy was predicted by using molecular dynamics simulations combining with the embedded atom model potential. The calculated thermal equation of state consists well with our previous results obtained from quasiharmonic Debye approximation. Fitting the well-known Simon form to our Tm data yields the melting curves for NiTi: 1850(1 + P/21.938)0.328 (for one-phase method) and 1575(1 + P/7.476)0.305 (for two-phase method). The two-phase simulations can effectively eliminate the superheating in one-phase simulations. At 1 bar, the melting temperature of NiTi is 1575 ± 25 K and the corresponding melting slope is 64 K/GPa.

Phase equilibrium of methane and nitrogen at low temperatures - Application to Titan

NASA Technical Reports Server (NTRS)

Kouvaris, Louis C.; Flasar, F. M.

1991-01-01

Since the vapor phase composition of Titan's methane-nitrogen lower atmosphere is uniquely determined as a function of the Gibbs phase rule, these data are presently computed via integration of the Gibbs-Duhem equation. The thermodynamic consistency of published measurements and calculations of the vapor phase composition is then examined, and the saturated mole fraction of gaseous methane is computed as a function of altitude up to the 700-mbar level. The mole fraction is found to lie approximately halfway between that computed from Raoult's law, for a gas in equilibrium with an ideal solution of liquid nitrogen and methane, and that for a gas in equilibrium with pure liquid methane.

Micellar-shape anisometry near isotropic-liquid-crystal phase transitions

NASA Astrophysics Data System (ADS)

Itri, R.; Amaral, L. Q.

1993-04-01

Micellar phases of the sodium dodecyl (lauryl) sulfate (SLS)-water-decanol system have been studied by x-ray scattering in the isotropic (I) phase, with emphasis on the I-->hexagonal (Hα) and I-->nematic-cylindrical (Nc) lyotropic liquid-crystal phase transitions. Analysis of the scattering curves is made through modeling of the product P(q)S(q), where P(q) is the micellar form factor and S(q) is the intermicellar interference function, calculated from screened Coulombic repulsion in a mean spherical approximation. Results show that micelles grow more by decanol addition near the I-->Nc transition (anisometry ν~=3) than by increased amphiphile concentration in the binary system near the I-->Hα phase transition (ν~=2.4). These results compare well with recent theories for isotropic-liquid-crystal phase transitions.

Quantum teleportation via noisy bipartite and tripartite accelerating quantum states: beyond the single mode approximation

NASA Astrophysics Data System (ADS)

Zounia, M.; Shamirzaie, M.; Ashouri, A.

2017-09-01

In this paper quantum teleportation of an unknown quantum state via noisy maximally bipartite (Bell) and maximally tripartite (Greenberger-Horne-Zeilinger (GHZ)) entangled states are investigated. We suppose that one of the observers who would receive the sent state accelerates uniformly with respect to the sender. The interactions of the quantum system with its environment during the teleportation process impose noises. These (unital and nonunital) noises are: phase damping, phase flip, amplitude damping and bit flip. In expressing the modes of the Dirac field used as qubits, in the accelerating frame, the so-called single mode approximation is not imposed. We calculate the fidelities of teleportation, and discuss their behaviors using suitable plots. The effects of noise, acceleration and going beyond the single mode approximation are discussed. Although the Bell states bring higher fidelities than GHZ states, the global behaviors of the two quantum systems with respect to some noise types, and therefore their fidelities, are different.

Insight into the optoelectronic and thermoelectric properties of Ca-based Zintl phase CaCd2X2 (X = P, As) from first principles calculation

NASA Astrophysics Data System (ADS)

Belfarh, T.; Batouche, M.; Seddik, T.; Uğur, G.; Omran, S. Bin; Bouhemadou, A.; Sandeep; Wang, Xiaotian; Sun, Xiao-Wei; Khenata, R.

2018-06-01

We have studied the structural, optical, electronic and thermoelectric properties of the CaCd2X2 (X = P, As) compounds by using the full-potential augmented plane wave plus local orbitals method (FP-APW + lo). The exchange-correlation potential was treated using both the gradient generalized approximation (WC-GGA) and local density approximation (LDA). The estimated structural parameters, including the lattice parameters and internal coordinates agree well with the available experimental data. Our computed band structure shows that both studied compounds are semiconductors, with direct band gaps (Γ-Γ) of approximately 1.78 eV and 1.2 eV for CaCd2P2 and CaCd2As2, respectively, using GGA-TB-mBJ approach. The calculated optical spectra reveal a strong response of these materials in the energy range between the visible light and extreme UV regions, making them a good candidate for optoelectronic devices. Thermoelectric parameters, such as thermal conductivity, electrical conductivity, Seebeck coefficient, power factor and figure of merit were calculated. We note that both the CaCd2P2 and CaCd2As2 compounds show promising thermoelectric properties.

Studies of porous anodic alumina using spin echo scattering angle measurement

NASA Astrophysics Data System (ADS)

Stonaha, Paul

The properties of a neutron make it a useful tool for use in scattering experiments. We have developed a method, dubbed SESAME, in which specially designed magnetic fields encode the scattering signal of a neutron beam into the beam's average Larmor phase. A geometry is presented that delivers the correct Larmor phase (to first order), and it is shown that reasonable variations of the geometry do not significantly affect the net Larmor phase. The solenoids are designed using an analytic approximation. Comparison of this approximate function with finite element calculations and Hall probe measurements confirm its validity, allowing for fast computation of the magnetic fields. The coils were built and tested in-house on the NBL-4 instrument, a polarized neutron reflectometer whose construction is another major portion of this work. Neutron scattering experiments using the solenoids are presented, and the scattering signal from porous anodic alumina is investigated in detail. A model using the Born Approximation is developed and compared against the scattering measurements. Using the model, we define the necessary degree of alignment of such samples in a SESAME measurement, and we show how the signal retrieved using SESAME is sensitive to range of detectable momentum transfer.

Optical equivalence of isotropic ensembles of ellipsoidal particles in the Rayleigh-Gans-Debye and anomalous diffraction approximations and its consequences

NASA Astrophysics Data System (ADS)

Paramonov, L. E.

2012-05-01

Light scattering by isotropic ensembles of ellipsoidal particles is considered in the Rayleigh-Gans-Debye approximation. It is proved that randomly oriented ellipsoidal particles are optically equivalent to polydisperse randomly oriented spheroidal particles and polydisperse spherical particles. Density functions of the shape and size distributions for equivalent ensembles of spheroidal and spherical particles are presented. In the anomalous diffraction approximation, equivalent ensembles of particles are shown to also have equal extinction, scattering, and absorption coefficients. Consequences of optical equivalence are considered. The results are illustrated by numerical calculations of the angular dependence of the scattering phase function using the T-matrix method and the Mie theory.

Lattice parameters and relative stability of α″ phase in binary titanium alloys from first-principles calculations

NASA Astrophysics Data System (ADS)

Li, Chun-Xia; Luo, Hu-Bin; Hu, Qing-Miao; Yang, Rui; Yin, Fu-Xing; Umezawa, Osamu; Vitos, Levente

2013-04-01

The crystallographic structure and stability of the α″ phase relative to the α and β phases in Ti-x M (M=Ta, Nb, V, Mo) alloys are investigated by using the first-principles exact muffin-tin orbital method in combination with the coherent potential approximation. We show that, with increasing concentration of the alloying elements, the structure of the orthorhombic-α″ phase evolutes from the hcp-α to the bcc-β phase, i.e., the lattice parameters b/a and c/a as well as the basal shuffle y decreases from those corresponding to the α phase to those of the β phase. The compositional α/α″ and α″/β phase boundaries are determined by comparing the total energies of the phases. The predicted α/α″ phase boundaries are about 10.2, 10.5, 11.5, 4.5 at% for Ti-V, Ti-Nb, Ti-Ta, and Ti-Mo, respectively, in reasonable agreement with experiments. The α″/β phase boundaries are higher than the experimental values, possibly due to the absence of temperature effect in the first-principles calculations. Analyzing the electronic density of states, we propose that the stability of the α″ phase is controlled by the compromise between the strength of the covalent and metallic bonds.

Quantum dynamics in phase space: Moyal trajectories 2

NASA Astrophysics Data System (ADS)

Braunss, G.

2013-01-01

Continuing a previous paper [G. Braunss, J. Phys. A: Math. Theor. 43, 025302 (2010), 10.1088/1751-8113/43/2/025302] where we had calculated ℏ2-approximations of quantum phase space viz. Moyal trajectories of examples with one and two degrees of freedom, we present in this paper the calculation of ℏ2-approximations for four examples: a two-dimensional Toda chain, the radially symmetric Schwarzschild field, and two examples with three degrees of freedom, the latter being the nonrelativistic spherically Coulomb potential and the relativistic cylinder symmetrical Coulomb potential with a magnetic field H. We show in particular that an ℏ2-approximation of the nonrelativistic Coulomb field has no singularity at the origin (r = 0) whereas the classical trajectories are singular at r = 0. In the third example, we show in particular that for an arbitrary function γ(H, z) the expression β ≡ pz + γ(H, z) is classically (ℏ = 0) a constant of motion, whereas for ℏ ≠ 0 this holds only if γ(H, z) is an arbitrary polynomial of second order in z. This statement is shown to extend correspondingly to a cylinder symmetrical Schwarzschild field with a magnetic field. We exhibit in detail a number of properties of the radially symmetric Schwarzschild field. We exhibit finally the problems of the nonintegrable Hénon-Heiles Hamiltonian and give a short review of the regular Hilbert space representation of Moyal operators.

Linear free energy relationships between aqueous phase hydroxyl radical reaction rate constants and free energy of activation.

PubMed

Minakata, Daisuke; Crittenden, John

2011-04-15

The hydroxyl radical (HO(•)) is a strong oxidant that reacts with electron-rich sites on organic compounds and initiates complex radical chain reactions in aqueous phase advanced oxidation processes (AOPs). Computer based kinetic modeling requires a reaction pathway generator and predictions of associated reaction rate constants. Previously, we reported a reaction pathway generator that can enumerate the most important elementary reactions for aliphatic compounds. For the reaction rate constant predictor, we develop linear free energy relationships (LFERs) between aqueous phase literature-reported HO(•) reaction rate constants and theoretically calculated free energies of activation for H-atom abstraction from a C-H bond and HO(•) addition to alkenes. The theoretical method uses ab initio quantum mechanical calculations, Gaussian 1-3, for gas phase reactions and a solvation method, COSMO-RS theory, to estimate the impact of water. Theoretically calculated free energies of activation are found to be within approximately ±3 kcal/mol of experimental values. Considering errors that arise from quantum mechanical calculations and experiments, this should be within the acceptable errors. The established LFERs are used to predict the HO(•) reaction rate constants within a factor of 5 from the experimental values. This approach may be applied to other reaction mechanisms to establish a library of rate constant predictions for kinetic modeling of AOPs.

Weighing the costs: Implementing the SLMTA programme in Zimbabwe using internal versus external facilitators.

PubMed

Shumba, Edwin; Nzombe, Phoebe; Mbinda, Absolom; Simbi, Raiva; Mangwanya, Douglas; Kilmarx, Peter H; Luman, Elizabeth T; Zimuto, Sibongile N

2014-01-01

In 2010, the Zimbabwe Ministry of Health and Child Welfare (MoHCW) adopted the Strengthening Laboratory Management Toward Accreditation (SLMTA) programme as a tool for laboratory quality systems strengthening. To evaluate the financial costs of SLMTA implementation using two models (external facilitators; and internal local or MoHCW facilitators) from the perspective of the implementing partner and to estimate resources needed to scale up the programme nationally in all 10 provinces. The average expenditure per laboratory was calculated based on accounting records; calculations included implementing partner expenses but excluded in-kind contributions and salaries of local facilitators and trainees. We also estimated theoretical financial costs, keeping all contextual variables constant across the two models. Resource needs for future national expansion were estimated based on a two-phase implementation plan, in which 12 laboratories in each of five provinces would implement SLMTA per phase; for the internal facilitator model, 20 facilitators would be trained at the beginning of each phase. The average expenditure to implement SLMTA in 11 laboratories using external facilitators was approximately US$5800 per laboratory; expenditure in 19 laboratories using internal facilitators was approximately $6000 per laboratory. The theoretical financial cost of implementing a 12-laboratory SLMTA cohort keeping all contextual variables constant would be approximately $58 000 using external facilitators; or $15 000 using internal facilitators, plus $86 000 to train 20 facilitators. The financial cost for subsequent SLMTA cohorts using the previously-trained internal facilitators would be approximately $15 000, yielding a break-even point of 2 cohorts, at $116 000 for either model. Estimated resources required for national implementation in 120 laboratories would therefore be $580 000 using external facilitators ($58 000 per province) and $322 000 using internal facilitators ($86 000 for facilitator training in each of two phases plus $15 000 for SLMTA implementation in each province). Investing in training of internal facilitators will result in substantial savings over the scale-up of the programme. Our study provides information to assist policy makers to develop strategic plans for investing in laboratory strengthening.

Calculation of Electronic and Optical Properties of AgGaO2 Polymorphs Using Many-Body Approaches

NASA Astrophysics Data System (ADS)

Dadsetani, Mehrdad; Nejatipour, Reihan

2018-02-01

Ab initio calculations based on many-body perturbation theory have been used to study the electronic and optical properties of AgGaO2 in rhombohedral, hexagonal, and orthorhombic phases. GW calculations showed that AgGaO2 is an indirect-bandgap semiconductor in all three phases with energy bandgap of 2.35 eV, 2.23 eV, and 2.07 eV, in good agreement with available experimental values. By solving the Bethe-Salpeter equation (BSE) using the full potential linearized augmented plane wave basis, optical properties of the AgGaO2 polymorphs were calculated and compared with those obtained using the GW-corrected random phase approximation (RPA) and with existing experimental data. Strong anisotropy in the optical absorption spectra was observed, and the excitonic structures which were absent in the RPA calculations were reproduced in GWBSE calculations, in good agreement with the optical absorption spectrum of the rhombohedral phase. While modifying peak positions and intensities of the absorption spectra, the GWBSE gave rise to the redistribution of oscillator strengths. In comparison with the z-polarized response, excitonic effects in the x-polarized response were dominant. In the x- (and y-) polarized responses of r- and h-AgGaO2, spectral features and excitonic effects occur at the lower energies, but in the case of o-AgGaO2, the spectral structures of the z-polarized response occur at lower energies. In addition, the low-energy loss functions of AgGaO2 were calculated and compared using the GWBSE approach. Spectral features in the energy loss function components near the bandgap region were attributed to corresponding excitonic structures in the imaginary part of the dielectric function.

Calculations of reliability predictions for the Apollo spacecraft

NASA Technical Reports Server (NTRS)

Amstadter, B. L.

1966-01-01

A new method of reliability prediction for complex systems is defined. Calculation of both upper and lower bounds are involved, and a procedure for combining the two to yield an approximately true prediction value is presented. Both mission success and crew safety predictions can be calculated, and success probabilities can be obtained for individual mission phases or subsystems. Primary consideration is given to evaluating cases involving zero or one failure per subsystem, and the results of these evaluations are then used for analyzing multiple failure cases. Extensive development is provided for the overall mission success and crew safety equations for both the upper and lower bounds.

Nuclear matrix elements for 0νβ{sup −}β{sup −} decays: Comparative analysis of the QRPA, shell model and IBM predictions

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

Civitarese, Osvaldo; Suhonen, Jouni

In this work we report on general properties of the nuclear matrix elements involved in the neutrinoless double β{sup −} decays (0νβ{sup −}β{sup −} decays) of several nuclei. A summary of the values of the NMEs calculated along the years by the Jyväskylä-La Plata collaboration is presented. These NMEs, calculated in the framework of the quasiparticle random phase approximation (QRPA), are compared with those of the other available calculations, like the Shell Model (ISM) and the interacting boson model (IBA-2)

Shape study of the N =Z nucleus 72Kr via β decay

NASA Astrophysics Data System (ADS)

Briz, J. A.; Nácher, E.; Borge, M. J. G.; Algora, A.; Rubio, B.; Dessagne, Ph.; Maira, A.; Cano-Ott, D.; Courtin, S.; Escrig, D.; Fraile, L. M.; Gelletly, W.; Jungclaus, A.; Le Scornet, G.; Maréchal, F.; Miehé, Ch.; Poirier, E.; Poves, A.; Sarriguren, P.; Taín, J. L.; Tengblad, O.

2015-11-01

The β decay of the N =Z nucleus 72Kr has been studied with the total absorption spectroscopy technique at ISOLDE (CERN). A total B (GT) =0.79 (4 ) gA2/4 π has been found up to an excitation energy of 2.7 MeV. The B (GT) distribution obtained is compared with predictions from state-of-the-art theoretical calculations to learn about the ground state deformation of 72Kr. Although a dominant oblate deformation is suggested by direct comparison with quasiparticle random phase approximation (QRPA) calculations, beyond-mean-field and shell-model calculations favor a large oblate-prolate mixing in the ground state.

The vibrationally adiabatic torsional potential energy surface of trans-stilbene

NASA Astrophysics Data System (ADS)

Chowdary, Praveen D.; Martinez, Todd J.; Gruebele, Martin

2007-05-01

The effect of vibrational Zero Point Energy (ZPE) on the torsional barriers of trans-stilbene is studied in the adiabatic approximation. The two torsional modes corresponding to phenyl rotation are explicitly separated, and the remaining modes are treated as normal coordinates. ZPE reduces the adiabatic barrier along the in-phase torsion from 198 to 13 cm -1. A one-dimensional adiabatic potential for the anti-phase torsion, including the ZPE of the in-phase torsion, reduces the adiabatic barrier from 260 to 58 cm -1. Comparison with recent electronic structure benchmark calculations suggests that vibrational corrections play a significant role in trans-stilbene's experimentally observed planar structure.

Phonons and superconductivity in fcc and dhcp lanthanum

NASA Astrophysics Data System (ADS)

Baǧcı, S.; Tütüncü, H. M.; Duman, S.; Srivastava, G. P.

2010-04-01

We have investigated the structural and electronic properties of lanthanum in the face-centered-cubic (fcc) and double hexagonal-close-packed (dhcp) phases using a generalized gradient approximation of the density functional theory and the ab initio pseudopotential method. It is found that double hexagonal-close-packed is the more stable phase for lanthanum. Differences in the density of states at the Fermi level between these two phases are pointed out and discussed in detail. Using the calculated lattice constant and electronic band structure for both phases, a linear response approach based on the density functional theory has been applied to study phonon modes, polarization characteristics of phonon modes, and electron-phonon interaction. Our phonon results show a softening behavior of the transverse acoustic branch along the Γ-L direction and the Γ-M direction for face-centered-cubic and double hexagonal-close-packed phases, respectively. Thus, the transverse-phonon linewidth shows a maximum at the zone boundary M(L) for the double hexagonal-close-packed phase (face-centered-cubic phase), where the transverse-phonon branch exhibits a dip. The electron-phonon coupling parameter λ is found to be 0.97 (1.06) for the double hexagonal-close-packed phase (face-centered-cubic phase), and the superconducting critical temperature is estimated to be 4.87 (dhcp) and 5.88 K (fcc), in good agreement with experimental values of around 5.0 (dhcp) and 6.0 K (fcc). A few superconducting parameters for the double hexagonal-close-packed phase have been calculated and compared with available theoretical and experimental results. Furthermore, the calculated superconducting parameters for both phases are compared between each other in detail.

The Continual Intercomparison of Radiation Codes: Results from Phase I

NASA Technical Reports Server (NTRS)

Oreopoulos, Lazaros; Mlawer, Eli; Delamere, Jennifer; Shippert, Timothy; Cole, Jason; Iacono, Michael; Jin, Zhonghai; Li, Jiangnan; Manners, James; Raisanen, Petri;

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

PubMed

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

2017-07-01

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

Implementation of a finite-amplitude method in a relativistic meson-exchange model

NASA Astrophysics Data System (ADS)

Sun, Xuwei; Lu, Dinghui

2017-08-01

The finite-amplitude method is a feasible numerical approach to large scale random phase approximation calculations. It avoids the storage and calculation of residual interaction elements as well as the diagonalization of the RPA matrix, which will be prohibitive when the configuration space is huge. In this work we finished the implementation of a finite-amplitude method in a relativistic meson exchange mean field model with axial symmetry. The direct variation approach makes our FAM scheme capable of being extended to the multipole excitation case.

Nearly scale invariant spectrum of gravitational radiation from global phase transitions.

PubMed

Jones-Smith, Katherine; Krauss, Lawrence M; Mathur, Harsh

2008-04-04

Using a large N sigma model approximation we explicitly calculate the power spectrum of gravitational waves arising from a global phase transition in the early Universe and we confirm that it is scale invariant, implying an observation of such a spectrum may not be a unique feature of inflation. Moreover, the predicted amplitude can be over 3 orders of magnitude larger than the naive dimensional estimate, implying that even a transition that occurs after inflation may dominate in cosmic microwave background polarization or other gravity wave signals.

Shock wave compression of iron-silicate garnet.

NASA Technical Reports Server (NTRS)

Graham, E. K.; Ahrens, T. J.

1973-01-01

Shock wave compression data to over 650 kb are presented for single-crystal almandine garnet. The data indicate the initiation of a phase transformation near 200 kb. Total transition to the high-pressure polymorph occurs at approximately 300 kb. The elastic properties of the high-pressure phase are calculated from the metastable Hugoniot data by using the linear shock velocity-particle velocity relationships. The overall results obtained strongly suggest that upper mantle minerals are likely to occur in the ilmenite structure over a substantial part of the lower mantle.

Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition.

PubMed

Shan, Tzu-Ray; van Duin, Adri C T; Thompson, Aidan P

2014-02-27

We have developed a new ReaxFF reactive force field parametrization for ammonium nitrate. Starting with an existing nitramine/TATB ReaxFF parametrization, we optimized it to reproduce electronic structure calculations for dissociation barriers, heats of formation, and crystal structure properties of ammonium nitrate phases. We have used it to predict the isothermal pressure-volume curve and the unreacted principal Hugoniot states. The predicted isothermal pressure-volume curve for phase IV solid ammonium nitrate agreed with electronic structure calculations and experimental data within 10% error for the considered range of compression. The predicted unreacted principal Hugoniot states were approximately 17% stiffer than experimental measurements. We then simulated thermal decomposition during heating to 2500 K. Thermal decomposition pathways agreed with experimental findings.

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

PubMed

Tanaka, Shigenori

2016-12-07

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

The crystalline nanocluster phase as a medium for structural and spectroscopic studies of light absorption of photosensitizer dyes on semiconductor surfaces.

PubMed

Benedict, Jason B; Coppens, Philip

2010-03-10

The crystalline nanocluster phase, in which nanoscale metal oxide clusters are self-assembled in three-dimensional periodic arrays, is described. The crystalline assembly of nanoparticles functionalized with technologically relevant ligands offers the opportunity to obtain unambiguous structural information that can be combined with theoretical calculations based on the known geometry and used to interpret spectroscopic and other information. A series of Ti/O clusters up to approximately 2.0 nm in diameter have been synthesized and functionalized with the adsorbents catechol and isonicotinic acid. Whereas the isonicotinate is always adsorbed in a bridging monodentate mode, four different adsorption modes of catechol have been identified. The particles show a significantly larger variation of the Ti-O distances than observed in the known TiO(2) phases and exhibit both sevenfold overcoordination and five- and fourfold undercoordination of the Ti atoms. Theoretical calculations show only a moderate dependence of the catecholate net charge on the geometry of adsorption. All of the catechol-functionalized clusters have a deep-red color due to penetration of the highest occupied catechol levels into the band gap of the Ti/O particles. Spectroscopic measurements of the band gap of the Ti(17) cluster are in good agreement with the theoretical values and show a blue shift of approximately 0.22 eV relative to those reported for anatase nanoparticles.

Parton shower and NLO-matching uncertainties in Higgs boson pair production

NASA Astrophysics Data System (ADS)

Jones, Stephen; Kuttimalai, Silvan

2018-02-01

We perform a detailed study of NLO parton shower matching uncertainties in Higgs boson pair production through gluon fusion at the LHC based on a generic and process independent implementation of NLO subtraction and parton shower matching schemes for loop-induced processes in the Sherpa event generator. We take into account the full top-quark mass dependence in the two-loop virtual corrections and compare the results to an effective theory approximation. In the full calculation, our findings suggest large parton shower matching uncertainties that are absent in the effective theory approximation. We observe large uncertainties even in regions of phase space where fixed-order calculations are theoretically well motivated and parton shower effects expected to be small. We compare our results to NLO matched parton shower simulations and analytic resummation results that are available in the literature.

The effect of halo nuclear density on reaction cross-section for light ion collision

NASA Astrophysics Data System (ADS)

Hassan, M. A. M.; Nour El-Din, M. S. M.; Ellithi, A.; Ismail, E.; Hosny, H.

2015-08-01

In the framework of the optical limit approximation (OLA), the reaction cross-section for halo nucleus — stable nucleus collision at intermediate energy, has been studied. The projectile nuclei are taken to be one-neutron halo (1NHP) and two-neutron halo (2NHP). The calculations are carried out for Gaussian-Gaussian (GG), Gaussian-Oscillator (GO), and Gaussian-2S (G2S) densities for each considered projectile. As a target, the stable nuclei in the range 4-28 of the mass number are used. An analytic expression of the phase shift function has been derived. The zero range approximation is considered in the calculations. Also, the in-medium effect is studied. The obtained results are analyzed and compared with the geometrical reaction cross-section and the available experimental data.

A new equation of state Based on Nuclear Statistical Equilibrium for Core-Collapse Simulations

NASA Astrophysics Data System (ADS)

Furusawa, Shun; Yamada, Shoichi; Sumiyoshi, Kohsuke; Suzuki, Hideyuki

2012-09-01

We calculate a new equation of state for baryons at sub-nuclear densities for the use in core-collapse simulations of massive stars. The formulation is the nuclear statistical equilibrium description and the liquid drop approximation of nuclei. The model free energy to minimize is calculated by relativistic mean field theory for nucleons and the mass formula for nuclei with atomic number up to ~ 1000. We have also taken into account the pasta phase. We find that the free energy and other thermodynamical quantities are not very different from those given in the standard EOSs that adopt the single nucleus approximation. On the other hand, the average mass is systematically different, which may have an important effect on the rates of electron captures and coherent neutrino scatterings on nuclei in supernova cores.

Cooling without contact in bilayer dipolar Fermi gases

NASA Astrophysics Data System (ADS)

Tanatar, Bilal; Renklioglu, Basak; Oktel, M. Ozgur

2016-05-01

We consider two parallel layers of dipolar ultracold Fermi gases at different temperatures and calculate the heat transfer between them. The effective interactions describing screening and correlation effects between the dipoles in a single layer are modelled within the Euler-Lagrange Fermi-hypernetted chain approximation. The random-phase approximation is employed for the interactions across the layers. We investigate the amount of transferred power between the layers as a function of the temperature difference. Energy transfer proceeds via the long-range dipole-dipole interactions. A simple thermal model is developed to investigate the feasibility of using the contactless sympathetic cooling of the ultracold polar atoms/molecules. Our calculations indicate that dipolar heat transfer is effective for typical polar molecule experiments and may be utilized as a cooling process. Supported by TUBA and TUBITAK (112T974).

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

Bovy, Jo, E-mail: bovy@ias.edu

I describe the design, implementation, and usage of galpy, a python package for galactic-dynamics calculations. At its core, galpy consists of a general framework for representing galactic potentials both in python and in C (for accelerated computations); galpy functions, objects, and methods can generally take arbitrary combinations of these as arguments. Numerical orbit integration is supported with a variety of Runge-Kutta-type and symplectic integrators. For planar orbits, integration of the phase-space volume is also possible. galpy supports the calculation of action-angle coordinates and orbital frequencies for a given phase-space point for general spherical potentials, using state-of-the-art numerical approximations for axisymmetricmore » potentials, and making use of a recent general approximation for any static potential. A number of different distribution functions (DFs) are also included in the current release; currently, these consist of two-dimensional axisymmetric and non-axisymmetric disk DFs, a three-dimensional disk DF, and a DF framework for tidal streams. I provide several examples to illustrate the use of the code. I present a simple model for the Milky Way's gravitational potential consistent with the latest observations. I also numerically calculate the Oort functions for different tracer populations of stars and compare them to a new analytical approximation. Additionally, I characterize the response of a kinematically warm disk to an elliptical m = 2 perturbation in detail. Overall, galpy consists of about 54,000 lines, including 23,000 lines of code in the module, 11,000 lines of test code, and about 20,000 lines of documentation. The test suite covers 99.6% of the code. galpy is available at http://github.com/jobovy/galpy with extensive documentation available at http://galpy.readthedocs.org/en/latest.« less

Phase retardation vs. pretilt angle in liquid crystal cells with homogeneous and inhomogeneous LC director configuration.

PubMed

Belyaev, Victor; Solomatin, Alexey; Chausov, Denis

2013-02-25

Phase retardation of both extraordinary and ordinary polarized rays passing through a liquid crystal (LC) cell with homogeneous and inhomogeneous LC director distribution is calculated as a function of the LC pretilt angle θ₀ on the cell substrates in the range 0 ≤ θ₀ ≤ 90°. The LC pretilt on both substrates can have the same or opposite direction, thereby forming homogeneous, splay, or bend director configurations. At the same pretilt angle value, the largest phase retardation ΔΦ is observed in splay LC cells, whereas the smallest phase retardation is observed in bend cells. For the θ₀ values close to 0, 45°, and 90°, analytical approximations are derived, showing that phase retardation depends on LC birefringence variation.

Optical properties of non-spherical desert dust particles in the terrestrial infrared - An asymptotic approximation approach

NASA Astrophysics Data System (ADS)

Klüser, Lars; Di Biagio, Claudia; Kleiber, Paul D.; Formenti, Paola; Grassian, Vicki H.

2016-07-01

Optical properties (extinction efficiency, single scattering albedo, asymmetry parameter and scattering phase function) of five different desert dust minerals have been calculated with an asymptotic approximation approach (AAA) for non-spherical particles. The AAA method combines Rayleigh-limit approximations with an asymptotic geometric optics solution in a simple and straightforward formulation. The simulated extinction spectra have been compared with classical Lorenz-Mie calculations as well as with laboratory measurements of dust extinction. This comparison has been done for single minerals and with bulk dust samples collected from desert environments. It is shown that the non-spherical asymptotic approximation improves the spectral extinction pattern, including position of the extinction peaks, compared to the Lorenz-Mie calculations for spherical particles. Squared correlation coefficients from the asymptotic approach range from 0.84 to 0.96 for the mineral components whereas the corresponding numbers for Lorenz-Mie simulations range from 0.54 to 0.85. Moreover the blue shift typically found in Lorenz-Mie results is not present in the AAA simulations. The comparison of spectra simulated with the AAA for different shape assumptions suggests that the differences mainly stem from the assumption of the particle shape and not from the formulation of the method itself. It has been shown that the choice of particle shape strongly impacts the quality of the simulations. Additionally, the comparison of simulated extinction spectra with bulk dust measurements indicates that within airborne dust the composition may be inhomogeneous over the range of dust particle sizes, making the calculation of reliable radiative properties of desert dust even more complex.

Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

2017-06-01

We present the implementation and performance of the strongly constrained and appropriately normed, SCAN, meta-GGA exchange-correlation (XC) approximation in the planewave-pseudopotential (PW-PP) formalism using the Troullier-Martins pseudopotential scheme. We studied its performance by applying the PW-PP implementation to several practical applications of interest in condensed matter sciences: (a) crystalline silicon and germanium, (b) martensitic phase transition energetics of phosphorene, and (c) a single water molecule physisorption on a graphene sheet. Given the much-improved accuracy over the GGA functionals and its relatively low computational cost compared to hybrid XC functionals, the SCAN functional is highly promising for various practical applications of density functional theory calculations for condensed matter systems. At same time, the SCAN meta-GGA functional appears to require more careful attention to numerical details. The meta-GGA functional shows more significant dependence on the fast Fourier transform grid, which is used for evaluating the XC potential in real space in the PW-PP formalism, than other more conventional GGA functionals do. Additionally, using pseudopotentials that are generated at a different/lower level of XC approximation could introduce noticeable errors in calculating some properties such as phase transition energetics.

Magnetic properties and stability of Cu3V2O8 compound in the different phases

NASA Astrophysics Data System (ADS)

Jezierski, Andrzej

2016-11-01

The magnetic and thermodynamic properties of Cu3V2O8 compound in four structures (P-1, P21/c, P21/m and Cmca) are reported. The calculations are performed by using the Full-Potential Local Orbital Minimum Basis (FPLO) and Vienna ab initio Simulation Package (VASP) methods. We have applied the local density approximation (LDA) with the generalized gradient corrections (GGA). The effect of electron correlations was also included in GGA+U approximation. The thermodynamic properties were obtained in the quasi-harmonic Debye-Grüneisen model using the equation of states (EOS) in the form of Poirier-Tarantola. Our ab-intio results indicate that α (P-1) phase is stable below 1.87 GPa, β (P21/c) exists in the region 1.87

Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. II. A simplified implementation.

PubMed

Tao, Guohua; Miller, William H

2012-09-28

An efficient time-dependent (TD) Monte Carlo (MC) importance sampling method has recently been developed [G. Tao and W. H. Miller, J. Chem. Phys. 135, 024104 (2011)] for the evaluation of time correlation functions using the semiclassical (SC) initial value representation (IVR) methodology. In this TD-SC-IVR method, the MC sampling uses information from both time-evolved phase points as well as their initial values, and only the "important" trajectories are sampled frequently. Even though the TD-SC-IVR was shown in some benchmark examples to be much more efficient than the traditional time-independent sampling method (which uses only initial conditions), the calculation of the SC prefactor-which is computationally expensive, especially for large systems-is still required for accepted trajectories. In the present work, we present an approximate implementation of the TD-SC-IVR method that is completely prefactor-free; it gives the time correlation function as a classical-like magnitude function multiplied by a phase function. Application of this approach to flux-flux correlation functions (which yield reaction rate constants) for the benchmark H + H(2) system shows very good agreement with exact quantum results. Limitations of the approximate approach are also discussed.

Simplified method to solve sound transmission through structures lined with elastic porous material.

PubMed

Lee, J H; Kim, J

2001-11-01

An approximate analysis method is developed to calculate sound transmission through structures lined with porous material. Because the porous material has both the solid phase and fluid phase, three wave components exist in the material, which makes the related analysis very complicated. The main idea in developing the approximate method is very simple: modeling the porous material using only the strongest of the three waves, which in effect idealizes the material as an equivalent fluid. The analysis procedure has to be conducted in two steps. In the first step, sound transmission through a flat double panel with a porous liner of infinite extents, which has the same cross sectional construction as the actual structure, is solved based on the full theory and the strongest wave component is identified. In the second step sound transmission through the actual structure is solved modeling the porous material as an equivalent fluid while using the actual geometry of the structure. The development and validation of the method are discussed in detail. As an application example, the transmission loss through double walled cylindrical shells with a porous core is calculated utilizing the simplified method.

Criticality in charge-asymmetric hard-sphere ionic fluids.

PubMed

Aqua, Jean-Noël; Banerjee, Shubho; Fisher, Michael E

2005-10-01

Phase separation and criticality are analyzed in z:1 charge-asymmetric ionic fluids of equisized hard spheres by generalizing the Debye-Hückel approach combined with ionic association, cluster solvation by charged ions, and hard-core interactions, following lines developed by Fisher and Levin for the 1:1 case (i.e., the restricted primitive model). Explicit analytical calculations for 2:1 and 3:1 systems account for ionic association into dimers, trimers, and tetramers and subsequent multipolar cluster solvation. The reduced critical temperatures, Tc* (normalized by z), decrease with charge asymmetry, while the critical densities increase rapidly with . The results compare favorably with simulations and represent a distinct improvement over all current theories such as the mean spherical approximation, symmetric Poisson-Boltzmann theory, etc. For z not equal to 1, the interphase Galvani (or absolute electrostatic) potential difference, Deltaphi(T), between coexisting liquid and vapor phases is calculated and found to vanish as absolute value (T-Tc) beta when T-->Tc-with, since our approximations are classical, beta = (1/2). Above Tc, the compressibility maxima and so-called k-inflection loci (which aid the fast and accurate determination of the critical parameters) are found to exhibit a strong z dependence.

Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1-x ternary alloys

NASA Astrophysics Data System (ADS)

Oumelaz, F.; Nemiri, O.; Boumaza, A.; Ghemid, S.; Meradji, H.; Bin Omran, S.; El Haj Hassan, F.; Rai, D. P.; Khenata, R.

2018-06-01

In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1-x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation potential, a generalized gradient approximation within Wu-Cohen scheme is considered. The recently developed Tran-Blaha modified Becke-Johnson potential has also been used to improve the underestimated band gap. The structural properties, including the lattice constants, the bulk moduli and their pressure derivatives are in very good agreement with the available experimental data and theoretical results. Several structural phase transitions were studied here to establish the stable structure and to predict the phase transition under hydrostatic pressure. The computed transition pressure (Pt) of the material of our interest from the zinc blende (B3) to the rock salt (B1) phase has been determined and found to agree well with the experimental and theoretical data. The calculated band structure shows that GaSb binary compound and the ternary alloys are direct band gap semiconductors. Optical parameters such as the dielectric constants and the refractive indices are calculated and analyzed. The thermodynamic results are also interpreted and analyzed.

Limiting cases of the small-angle scattering approximation solutions for the propagation of laser beams in anisotropic scattering media

NASA Technical Reports Server (NTRS)

Box, M. A.; Deepak, A.

1981-01-01

The propagation of photons in a medium with strongly anisotropic scattering is a problem with a considerable history. Like the propagation of electrons in metal foils, it may be solved in the small-angle scattering approximation by the use of Fourier-transform techniques. In certain limiting cases, one may even obtain analytic expressions. This paper presents some of these results in a model-independent form and also illustrates them by the use of four different phase-function models. Sample calculations are provided for comparison purposes

Errors induced by the neglect of polarization in radiance calculations for Rayleigh-scattering atmospheres

NASA Technical Reports Server (NTRS)

Mishchenko, M. I.; Lacis, A. A.; Travis, L. D.

1994-01-01

Although neglecting polarization and replacing the rigorous vector radiative transfer equation by its approximate scalar counterpart has no physical background, it is a widely used simplification when the incident light is unpolarized and only the intensity of the reflected light is to be computed. We employ accurate vector and scalar multiple-scattering calculations to perform a systematic study of the errors induced by the neglect of polarization in radiance calculations for a homogeneous, plane-parallel Rayleigh-scattering atmosphere (with and without depolarization) above a Lambertian surface. Specifically, we calculate percent errors in the reflected intensity for various directions of light incidence and reflection, optical thicknesses of the atmosphere, single-scattering albedos, depolarization factors, and surface albedos. The numerical data displayed can be used to decide whether or not the scalar approximation may be employed depending on the parameters of the problem. We show that the errors decrease with increasing depolarization factor and/or increasing surface albedo. For conservative or nearly conservative scattering and small surface albedos, the errors are maximum at optical thicknesses of about 1. The calculated errors may be too large for some practical applications, and, therefore, rigorous vector calculations should be employed whenever possible. However, if approximate scalar calculations are used, we recommend to avoid geometries involving phase angles equal or close to 0 deg and 90 deg, where the errors are especially significant. We propose a theoretical explanation of the large vector/scalar differences in the case of Rayleigh scattering. According to this explanation, the differences are caused by the particular structure of the Rayleigh scattering matrix and come from lower-order (except first-order) light scattering paths involving right scattering angles and right-angle rotations of the scattering plane.

A Fast Method to Calculate the Spatial Impulse Response for 1-D Linear Ultrasonic Phased Array Transducers

PubMed Central

Zou, Cheng; Sun, Zhenguo; Cai, Dong; Muhammad, Salman; Zhang, Wenzeng; Chen, Qiang

2016-01-01

A method is developed to accurately determine the spatial impulse response at the specifically discretized observation points in the radiated field of 1-D linear ultrasonic phased array transducers with great efficiency. In contrast, the previously adopted solutions only optimize the calculation procedure for a single rectangular transducer and required approximation considerations or nonlinear calculation. In this research, an algorithm that follows an alternative approach to expedite the calculation of the spatial impulse response of a rectangular linear array is presented. The key assumption for this algorithm is that the transducer apertures are identical and linearly distributed on an infinite rigid plane baffled with the same pitch. Two points in the observation field, which have the same position relative to two transducer apertures, share the same spatial impulse response that contributed from corresponding transducer, respectively. The observation field is discretized specifically to meet the relationship of equality. The analytical expressions of the proposed algorithm, based on the specific selection of the observation points, are derived to remove redundant calculations. In order to measure the proposed methodology, the simulation results obtained from the proposed method and the classical summation method are compared. The outcomes demonstrate that the proposed strategy can speed up the calculation procedure since it accelerates the speed-up ratio which relies upon the number of discrete points and the number of the array transducers. This development will be valuable in the development of advanced and faster linear ultrasonic phased array systems. PMID:27834799

Forced Two-Phase Helium Cooling Scheme for the Mu2e Transport Solenoid

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

Tatkowski, G.; Cheban, S.; Dhanaraj, N.

2015-01-01

The Mu2e Transport Solenoid (TS) is an S-shaped magnet formed by two separate but similar magnets, TS-u and TS-d. Each magnet is quarter-toroid shaped with a centerline radius of approximately 3 m utilizing a helium cooling loop consisting of 25 to 27 horizontal-axis rings connected in series. This cooling loop configuration has been deemed adequate for cooling via forced single phase liquid helium; however it presents major challenges to forced two-phase flow such as “garden hose” pressure drop, concerns of flow separation from tube walls, difficulty of calculation, etc. Even with these disadvantages, forced two-phase flow has certain inherent advantagesmore » which make it a more attractive option than forced single phase flow. It is for this reason that the use of forced two-phase flow was studied for the TS magnets. This paper will describe the analysis using helium-specific pressure drop correlations, conservative engineering approach, helium properties calculated and updated at over fifty points, and how the results compared with those in literature. Based on the findings, the use of forced-two phase helium is determined to be feasible for steady-state cooling of the TS solenoids« less

Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO3 with first-principles anharmonic force constants

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2015-08-01

We present an ab initio framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force constants, which are extracted from density functional calculations using the least absolute shrinkage and selection operator technique. We apply the method to the high-temperature phase of SrTiO3 and obtain well-defined phonon quasiparticles that are free from imaginary frequencies. Here we show that the anharmonic phonon frequency of the antiferrodistortive mode depends significantly on the system size near the critical temperature of the cubic-to-tetragonal phase transition. By applying perturbation theory to the SCPH result, phonon lifetimes are calculated for cubic SrTiO3, which are then employed to predict lattice thermal conductivity using the Boltzmann transport equation within the relaxation-time approximation. The presented methodology is efficient and accurate, paving the way toward a reliable description of thermodynamic, dynamic, and transport properties of systems with severe anharmonicity, including thermoelectric, ferroelectric, and superconducting materials.

Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

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

Zhang, Du; Yang, Weitao

An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

DOE PAGES

Zhang, Du; Yang, Weitao

2016-10-13

An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

Effect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture

NASA Astrophysics Data System (ADS)

Mozafari, Elham; Alling, Björn; Belov, Maxim P.; Abrikosov, Igor A.

2018-01-01

Using the disordered local moments approach in combination with the ab initio molecular dynamics method, we simulate the behavior of a paramagnetic phase of NiO at finite temperatures to investigate the effect of magnetic disorder, thermal expansion, and lattice vibrations on its electronic structure. In addition, we study its lattice dynamics. We verify the reliability of our theoretical scheme via comparison of our results with available experiment and earlier theoretical studies carried out within static approximations. We present the phonon dispersion relations for the paramagnetic rock-salt (B1) phase of NiO and demonstrate that it is dynamically stable. We observe that including the magnetic disorder to simulate the paramagnetic phase has a small yet visible effect on the band gap. The amplitude of the local magnetic moment of Ni ions from our calculations for both antiferromagnetic and paramagnetic phases agree well with other theoretical and experimental values. We demonstrate that the increase of temperature up to 1000 K does not affect the electronic structure strongly. Taking into account the lattice vibrations and thermal expansion at higher temperatures have a major impact on the electronic structure, reducing the band gap from ˜3.5 eV at 600 K to ˜2.5 eV at 2000 K. We conclude that static lattice approximations can be safely employed in simulations of the paramagnetic state of NiO up to relatively high temperatures (˜1000 K), but as we get closer to the melting temperature vibrational effects become quite large and therefore should be included in the calculations.

Structural, vibrational and thermodynamic properties of Mg2SiO4 and MgSiO3 minerals from first-principles simulations

NASA Astrophysics Data System (ADS)

Hernández, E. R.; Brodholt, J.; Alfè, D.

2015-03-01

In this paper we report a computational study of the structural and vibrational properties of the Mg-end members forsterite, wadsleyite and ringwoodite of Mg2SiO4 , and akimotoite, majorite and the perovskite phase of MgSiO3 . Our calculations have been carried out in the framework of Density Functional Theory (DFT) using a plane wave basis set and the Projector-augmented Wave (PAW) method to account for the core electrons. All structures have been fully relaxed at a series of volumes corresponding to the pressure range relevant to the transition zone in the Earth's mantle, and at each volume the phonon frequencies have been obtained and classified. Using the quasi-harmonic approximation, we have estimated a series of thermodynamic properties for each structure, including the Gibbs free energy, from which we have computed approximate phase diagrams for Mg2SiO4 and MgSiO3 . In spite of our reliance on the quasi-harmonic approximation, which is expected to break down at high temperatures, our calculated phase diagrams qualitatively reproduce the main features expected from diagrams fitted to experimental data. For example, from the computed phase diagram for Mg2SiO4 we obtain a post-spinel boundary at P = 22.1 GPa at T = 1873 K, with a slope of -3.4 MPa/K.This supports experimental results suggesting a relatively large slope rather than those favouring a much flatter one. It also suggests that vertical deflections of the 660 km discontinuity due to thermal signatures from plumes and slabs should be similar to those at the 410 km, and that a deflection of 35 km as seen in recent seismic studies could be caused by a thermal anomaly as small as 330 K. We also identify the triple point between the ringwoodite, ilmenite (plus periclase) and perovskite (plus periclase) phases to be at P = 22.9 GPa and T = 1565 K. Our results clearly illustrate the stringent requirements made on theoretical models in order to extract predictions compatible with the available experimental data.

Novel characterization of the aerosol and gas-phase composition of aerosolized jet fuel.

PubMed

Tremblay, Raphael T; Martin, Sheppard A; Fisher, Jeffrey W

2010-04-01

Few robust methods are available to characterize the composition of aerosolized complex hydrocarbon mixtures. The difficulty in separating the droplets from their surrounding vapors and preserving their content is challenging, more so with fuels, which contain hydrocarbons ranging from very low to very high volatility. Presented here is a novel method that uses commercially available absorbent tubes to measure a series of hydrocarbons in the vapor and droplets from aerosolized jet fuels. Aerosol composition and concentrations were calculated from the differential between measured total (aerosol and gas-phase) and measured gas-phase concentrations. Total samples were collected directly, whereas gas-phase only samples were collected behind a glass fiber filter to remove droplets. All samples were collected for 1 min at 400 ml min(-1) and quantified using thermal desorption-gas chromatography-mass spectrometry. This method was validated for the quantification of the vapor and droplet content from 4-h aerosolized jet fuel exposure to JP-8 and S-8 at total concentrations ranging from 200 to 1000 mg/m(3). Paired samples (gas-phase only and total) were collected every approximately 40 min. Calibrations were performed with neat fuel to calculate total concentration and also with a series of authentic standards to calculate specific compound concentrations. Accuracy was good when compared to an online GC-FID (gas chromatography-flame ionization detection) technique. Variability was 15% or less for total concentrations, the sum of all gas-phase compounds, and for most specific compound concentrations in both phases. Although validated for jet fuels, this method can be adapted to other hydrocarbon-based mixtures.

Interior radiances in optically deep absorbing media. 3: Scattering from Haze L

NASA Technical Reports Server (NTRS)

Kattawar, G. W.; Plass, G. N.

1974-01-01

The interior radiances are calculated within an optically deep absorbing medium scattering according to the Haze L phase function. The dependence on the solar zenith angle, the single scattering albedo, and the optical depth within the medium is calculated by the matrix operator method. The development of the asymptotic angular distribution of the radiance in the diffusion region is illustrated through a number of examples; it depends only on the single scattering albedo and on the phase function for single scattering. The exact values of the radiance in the diffusion region are compared with values calculated from the approximate equations proposed by Van de Hulst. The variation of the radiance near the lower boundary of an optically thick medium is illustrated with examples. The attenuation length is calculated for various single scattering albedos and compared with the corresponding values for Rayleigh scattering. The ratio of the upward to the downward flux is found to be remarkably constant within the medium. The heating rate is calculated and found to have a maximum value at an optical depth of two within a Haze L layer when the sun is at the zenith.

Phase shifts in I = 2 ππ-scattering from two lattice approaches

NASA Astrophysics Data System (ADS)

Kurth, T.; Ishii, N.; Doi, T.; Aoki, S.; Hatsuda, T.

2013-12-01

We present a lattice QCD study of the phase shift of I = 2 ππ scattering on the basis of two different approaches: the standard finite volume approach by Lüscher and the recently introduced HAL QCD potential method. Quenched QCD simulations are performed on lattices with extents N s = 16 , 24 , 32 , 48 and N t = 128 as well as lattice spacing a ~ 0 .115 fm and a pion mass of m π ~ 940 MeV. The phase shift and the scattering length are calculated in these two methods. In the potential method, the error is dominated by the systematic uncertainty associated with the violation of rotational symmetry due to finite lattice spacing. In Lüscher's approach, such systematic uncertainty is difficult to be evaluated and thus is not included in this work. A systematic uncertainty attributed to the quenched approximation, however, is not evaluated in both methods. In case of the potential method, the phase shift can be calculated for arbitrary energies below the inelastic threshold. The energy dependence of the phase shift is also obtained from Lüscher's method using different volumes and/or nonrest-frame extension of it. The results are found to agree well with the potential method.

Dual-energy X-ray absorptiometry: analysis of pediatric fat estimate errors due to tissue hydration effects.

PubMed

Testolin, C G; Gore, R; Rivkin, T; Horlick, M; Arbo, J; Wang, Z; Chiumello, G; Heymsfield, S B

2000-12-01

Dual-energy X-ray absorptiometry (DXA) percent (%) fat estimates may be inaccurate in young children, who typically have high tissue hydration levels. This study was designed to provide a comprehensive analysis of pediatric tissue hydration effects on DXA %fat estimates. Phase 1 was experimental and included three in vitro studies to establish the physical basis of DXA %fat-estimation models. Phase 2 extended phase 1 models and consisted of theoretical calculations to estimate the %fat errors emanating from previously reported pediatric hydration effects. Phase 1 experiments supported the two-compartment DXA soft tissue model and established that pixel ratio of low to high energy (R values) are a predictable function of tissue elemental content. In phase 2, modeling of reference body composition values from birth to age 120 mo revealed that %fat errors will arise if a "constant" adult lean soft tissue R value is applied to the pediatric population; the maximum %fat error, approximately 0.8%, would be present at birth. High tissue hydration, as observed in infants and young children, leads to errors in DXA %fat estimates. The magnitude of these errors based on theoretical calculations is small and may not be of clinical or research significance.

Twist-averaged boundary conditions for nuclear pasta Hartree-Fock calculations

DOE PAGES

Schuetrumpf, B.; Nazarewicz, W.

2015-10-21

Nuclear pasta phases, present in the inner crust of neutron stars, are associated with nucleonic matter at subsaturation densities arranged in regular shapes. Those complex phases, residing in a layer which is approximately 100-m thick, impact many features of neutron stars. Theoretical quantum-mechanical simulations of nuclear pasta are usually carried out in finite three-dimensional boxes assuming periodic boundary conditions. The resulting solutions are affected by spurious finite-size effects. To remove spurious finite-size effects, it is convenient to employ twist-averaged boundary conditions (TABC) used in condensed matter, nuclear matter, and lattice quantum chromodynamics applications. In this work, we study the effectivenessmore » of TABC in the context of pasta phase simulations within nuclear density functional theory. We demonstrated that by applying TABC reliable results can be obtained from calculations performed in relatively small volumes. By studying various contributions to the total energy, we gain insights into pasta phases in mid-density range. Future applications will include the TABC extension of the adaptive multiresolution 3D Hartree-Fock solver and Hartree-Fock-Bogoliubov TABC applications to superfluid pasta phases and complex nucleonic topologies as in fission.« less

Ab initio study of the structural, vibrational and thermal properties of Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Odhiambo, Henry; Othieno, Herick

2015-05-01

The structural, vibrational and thermal properties of hexagonal as well as cubic Ge2Sb2Te5 (GST) have been calculated from first principles. The relative stability of the possible stacking sequences of hexagonal GST has been confirmed to depend on the choice for the exchange-correlation (XC) energy functional. It is apparent that without the inclusion of the Te 4d orbitals in the valence states, the lattice parameters can be underestimated by as much as 3.9% compared to experiment and all-electron calculations. From phonon dispersion curves, it has been confirmed that the hexagonal phase is, indeed, stable whereas the cubic phase is metastable. In particular, calculations based on the quasi-harmonic approximation (QHA) reveal an extra heat capacity beyond the Dulong-Petit limit at high temperatures for both hexagonal and cubic GST. Moreover, cubic GST exhibits a residual entropy at 0 K, in agreement with experimental studies which attribute this phenomenon to substitutional disorder on the Sb/Ge/v sublattice.

A microwave backscattering model for precipitation

NASA Astrophysics Data System (ADS)

Ermis, Seda

A geophysical microwave backscattering model for space borne and ground-based remote sensing of precipitation is developed and used to analyze backscattering measurements from rain and snow type precipitation. Vector Radiative Transfer (VRT) equations for a multilayered inhomogeneous medium are applied to the precipitation region for calculation of backscattered intensity. Numerical solution of the VRT equation for multiple layers is provided by the matrix doubling method to take into account close range interactions between particles. In previous studies, the VRT model was used to calculate backscattering from a rain column on a sea surface. In the model, Mie scattering theory for closely spaced scatterers was used to determine the phase matrix for each sublayer characterized by a set of parameters. The scatterers i.e. rain drops within the sublayers were modelled as spheres with complex permittivities. The rain layer was bounded by rough boundaries; the interface between the cloud and the rain column as well as the interface between the sea surface and the rain were all analyzed by using the integral equation model (IEM). Therefore, the phase matrix for the entire rain column was generated by the combination of surface and volume scattering. Besides Mie scattering, in this study, we use T-matrix approach to examine the effect of the shape to the backscattered intensities since larger raindrops are most likely oblique in shape. Analyses show that the effect of obliquity of raindrops to the backscattered wave is related with size of the scatterers and operated frequency. For the ground-based measurement system, the VRT model is applied to simulate the precipitation column on horizontal direction. Therefore, the backscattered reflectivities for each unit range of volume are calculated from the backscattering radar cross sections by considering radar range and effective illuminated area of the radar beam. The volume scattering phase matrices for each range interval are calculated by Mie scattering theory. VRT equations are solved by matrix doubling method to compute phase matrix for entire radar beam. Model results are validated with measured data by X-band dual polarization Phase Tilt Weather Radar (PTWR) for snow, rain, wet hail type precipitation. The geophysical parameters given the best fit with measured reflectivities are used in previous models i.e. Rayleigh Approximation and Mie scattering and compared with the VRT model. Results show that reflectivities calculated by VRT models are differed up to 10 dB from the Rayleigh approximation model and up to 5 dB from the Mie Scattering theory due to both multiple scattering and attenuation losses for the rain rates as high as 80 mm/h.

Some issues in the simulation of two-phase flows: The relative velocity

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

Gräbel, J.; Hensel, S.; Ueberholz, P.

In this paper we compare numerical approximations for solving the Riemann problem for a hyperbolic two-phase flow model in two-dimensional space. The model is based on mixture parameters of state where the relative velocity between the two-phase systems is taken into account. This relative velocity appears as a main discontinuous flow variable through the complete wave structure and cannot be recovered correctly by some numerical techniques when simulating the associated Riemann problem. Simulations are validated by comparing the results of the numerical calculation qualitatively with OpenFOAM software. Simulations also indicate that OpenFOAM is unable to resolve the relative velocity associatedmore » with the Riemann problem.« less

Dimensionality-strain phase diagram of strontium iridates

NASA Astrophysics Data System (ADS)

Kim, Bongjae; Liu, Peitao; Franchini, Cesare

2017-03-01

The competition between spin-orbit coupling, bandwidth (W ), and electron-electron interaction (U ) makes iridates highly susceptible to small external perturbations, which can trigger the onset of novel types of electronic and magnetic states. Here we employ first principles calculations based on density functional theory and on the constrained random phase approximation to study how dimensionality and strain affect the strength of U and W in (SrIrO3)m/(SrTiO3) superlattices. The result is a phase diagram explaining two different types of controllable magnetic and electronic transitions, spin-flop and insulator-to-metal, connected with the disruption of the Jeff=1 /2 state which cannot be understood within a simplified local picture.

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.

Characterization of Viscoelastic Materials Using Group Shear Wave Speeds.

PubMed

Rouze, Ned C; Deng, Yufeng; Trutna, Courtney A; Palmeri, Mark L; Nightingale, Kathryn R

2018-05-01

Recent investigations of viscoelastic properties of materials have been performed by observing shear wave propagation following localized, impulsive excitations, and Fourier decomposing the shear wave signal to parameterize the frequency-dependent phase velocity using a material model. This paper describes a new method to characterize viscoelastic materials using group shear wave speeds , , and determined from the shear wave displacement, velocity, and acceleration signals, respectively. Materials are modeled using a two-parameter linear attenuation model with phase velocity and dispersion slope at a reference frequency of 200 Hz. Analytically calculated lookup tables are used to determine the two material parameters from pairs of measured group shear wave speeds. Green's function calculations are used to validate the analytic model. Results are reported for measurements in viscoelastic and approximately elastic phantoms and demonstrate good agreement with phase velocities measured using Fourier analysis of the measured shear wave signals. The calculated lookup tables are relatively insensitive to the excitation configuration. While many commercial shear wave elasticity imaging systems report group shear wave speeds as the measures of material stiffness, this paper demonstrates that differences , , and of group speeds are first-order measures of the viscous properties of materials.

On the Foundation of Equipartition in Supernova Remnants

NASA Astrophysics Data System (ADS)

Urošević, Dejan; Pavlović, Marko Z.; Arbutina, Bojan

2018-03-01

A widely accepted paradigm is that equipartition (eqp) between the energy density of cosmic rays (CRs) and the energy density of the magnetic field cannot be sustained in supernova remnants (SNRs). However, our 3D hydrodynamic supercomputer simulations, coupled with a nonlinear diffusive shock acceleration model, provide evidence that eqp may be established at the end of the Sedov phase of evolution in which most SNRs spend the longest portions of their lives. We introduce the term “constant partition” for any constant ratio between the CR energy density and the energy density of the magnetic field in an SNR, while the term “equipartition” should be reserved for the case of approximately the same values of the energy density (also, it is constant partition in the order of magnitude) of ultra-relativistic electrons only (or CRs in total) and the energy density of the magnetic field. Our simulations suggest that this approximate constant partition exists in all but the youngest SNRs. We speculate that since evolved SNRs at the end of the Sedov phase of evolution can reach eqp between CRs and magnetic fields, they may be responsible for initializing this type of eqp in the interstellar medium. Additionally, we show that eqp between the electron component of CRs and the magnetic field may be used for calculating the magnetic field strength directly from observations of synchrotron emission from SNRs. The values of magnetic field strengths in SNRs given here are approximately 2.5 times lower than values calculated by Arbutina et al.

Data Science Innovations That Streamline Development, Documentation, Reproducibility, and Dissemination of Models in Computational Thermodynamics: An Application of Image Processing Techniques for Rapid Computation, Parameterization and Modeling of Phase Diagrams

NASA Astrophysics Data System (ADS)

Ghiorso, M. S.

2014-12-01

Computational thermodynamics (CT) represents a collection of numerical techniques that are used to calculate quantitative results from thermodynamic theory. In the Earth sciences, CT is most often applied to estimate the equilibrium properties of solutions, to calculate phase equilibria from models of the thermodynamic properties of materials, and to approximate irreversible reaction pathways by modeling these as a series of local equilibrium steps. The thermodynamic models that underlie CT calculations relate the energy of a phase to temperature, pressure and composition. These relationships are not intuitive and they are seldom well constrained by experimental data; often, intuition must be applied to generate a robust model that satisfies the expectations of use. As a consequence of this situation, the models and databases the support CT applications in geochemistry and petrology are tedious to maintain as new data and observations arise. What is required to make the process more streamlined and responsive is a computational framework that permits the rapid generation of observable outcomes from the underlying data/model collections, and importantly, the ability to update and re-parameterize the constitutive models through direct manipulation of those outcomes. CT procedures that take models/data to the experiential reference frame of phase equilibria involve function minimization, gradient evaluation, the calculation of implicit lines, curves and surfaces, contour extraction, and other related geometrical measures. All these procedures are the mainstay of image processing analysis. Since the commercial escalation of video game technology, open source image processing libraries have emerged (e.g., VTK) that permit real time manipulation and analysis of images. These tools find immediate application to CT calculations of phase equilibria by permitting rapid calculation and real time feedback between model outcome and the underlying model parameters.

Evaluating BTEX concentration in soil using a simple one-dimensional vado zone model: application to a new fuel station in Valencia (Spain)

NASA Astrophysics Data System (ADS)

Rodrigo-Ilarri, Javier; Rodrigo-Clavero, María-Elena

2017-04-01

Specific studies of the impact of fuel spills on the vadose zone are currently required when trying to obtain the environmental permits for new fuel stations. The development of One-Dimensional mathematical models of fate and transport of BTEX on the vadose zone can therefore be used to understand the behavior of the pollutants under different scenarios. VLEACH - a simple One-Dimensional Finite Different Vadose Zone Leaching Model - uses an numerical approximation of the Millington Equation, a theoretical based model for gaseous diffusion in porous media. This equation has been widely used in the fields of soil physics and hydrology to calculate the gaseous or vapor diffusion in porous media. The model describes the movement of organic contaminants within and between three different phases: (1) as a solute dissolved in water, (2) as a gas in the vapor phase, and (3) as an absorbed compound in the soil phase. Initially, the equilibrium distribution of contaminant mass between liquid, gas and sorbed phases is calculated. Transport processes are then simulated. Liquid advective transport is calculated based on values defined by the user for infiltration and soil water content. The contaminant in the vapor phase migrates into or out of adjacent cells based on the calculated concentration gradients that exist between adjacent cells. After the mass is exchanged between the cells, the total mass in each cell is recalculated and re-equilibrated between the different phases. At the end of the simulation, (1) an overall area-weighted groundwater impact for the entire modeled area and (2) the concentration profile of BTEX on the vadose zone are calculated. This work shows the results obtained when applying VLEACH to analyze the contamination scenario caused by a BTEX spill coming from a set of future underground storage tanks located on a new fuel station in Aldaia (Valencia region - Spain).

Plasmon dispersion in strongly correlated superlattices

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

Lu, D.; Golden, K.I.; Kalman, G.

The dielectric response function of a strongly correlated superlattice is calculated in the quasilocalized charge (QLC) approximation. The resulting QLC static local-field correction, which contains both intralayer and interlayer pair-correlational effects, is identical to the correlational part of the third-frequency-moment sum-rule coefficient. This approximation treats the interlayer and intralayer couplings on an equal footing. The resulting dispersion relation is first analyzed to determine the effect of intralayer coupling on the out-of-phase acoustic-mode dispersion; in this approximation the interlayer coupling is suppressed and the mutual interaction of the layers is taken into account only through the average random-phase approximation (RPA) field.more » In the resulting mode dispersion, the onset of a finite-{ital k} ({ital k} being the in-plane wave number) reentrant low-frequency excitation developing (with decreasing {ital d}/{ital a}) into a dynamical instability is indicated ({ital a} being the in-plane Wigner-Seitz radius and {ital d} the distance between adjacent lattice planes). This dynamical instability parallels a static structural instability reported earlier both for a bilayer electron system and a superlattice and presumably indicates a structural change in the electron liquid. If one takes account of interlayer correlations beyond the RPA, the acoustic excitation spectrum is dramatically modified by the appearance of an energy gap which also has a stabilizing effect on the instability. We extend a previous energy gap study at {ital k}=0 [G. Kalman, Y. Ren, and K. I. Golden, Phys Rev. B {bold 50}, 2031 (1994)] to a calculation of the dispersion of the gapped acoustic excitation spectrum in the long-wavelength domain. {copyright} {ital 1996 The American Physical Society.}« less

Electronic energy level alignment at metal-molecule interfaces with a GW approach

NASA Astrophysics Data System (ADS)

Tamblyn, Isaac; Darancet, Pierre; Quek, Su Ying; Bonev, Stanimir A.; Neaton, Jeffrey B.

2011-11-01

Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct comparison with photoemission data, we show that a conventional G0W0 approach can underestimate the energy of the adsorbed molecular resonance relative to the Au Fermi level by up to 0.8 eV. The source of this discrepancy is twofold: a 0.7 eV underestimate of the gas phase ionization energy (IE), and a 0.2 eV overestimate of the Au work function. Refinements to self-energy calculations within the GW framework that account for deviations in both the Au work function and BDA gas-phase IE can result in an interfacial electronic level alignment in quantitative agreement with experiment.

Elastic and Photoelastic Properties of M(NO3)2, MO (M = Mg, Ca, Sr, Ba)

NASA Astrophysics Data System (ADS)

Zhuravlev, Yu. N.; Korabel'nikov, D. V.

2017-05-01

The paper deals with ab initio investigations of elastic and photoelastic properties of oxides and nitrates of alkaline-earth metals. In gradient approximation of the density functional theory (DFT), these properties are studied with the use of the linear combination of the atomic orbital technique. DFT calculations are done with the CRYSTAL 14 software package. The paper introduces the elastic and photoelastic constants, anisotropy parameters for single-crystalline phases and the elastic modules, hardness, Poisson ratio for polycrystalline phases. Such parameters as sonic speed, Debye temperature, thermal conductivity, and Gruneisen parameter are estimated herein. For the fist time, mechanical stability, anisotropy of elastic and photoelastic properties and their dependences are investigated ab initio in this paper. Experimental results on elastic and photoelastic properties of oxides and nitrates are in good agreement with theoretical calculations.

Parton shower and NLO-matching uncertainties in Higgs boson pair production

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

Jones, Stephen; Kuttimalai, Silvan

We perform a detailed study of NLO parton shower matching uncertainties in Higgs boson pair production through gluon fusion at the LHC based on a generic and process independent implementation of NLO subtraction and parton shower matching schemes for loop-induced processes in the Sherpa event generator. We take into account the full top-quark mass dependence in the two-loop virtual corrections and compare the results to an effective theory approximation. In the full calculation, our findings suggest large parton shower matching uncertainties that are absent in the effective theory approximation. Here, we observe large uncertainties even in regions of phase spacemore » where fixed-order calculations are theoretically well motivated and parton shower effects expected to be small. We compare our results to NLO matched parton shower simulations and analytic resummation results that are available in the literature.« less

Parton shower and NLO-matching uncertainties in Higgs boson pair production

DOE PAGES

Jones, Stephen; Kuttimalai, Silvan

2018-02-28

We perform a detailed study of NLO parton shower matching uncertainties in Higgs boson pair production through gluon fusion at the LHC based on a generic and process independent implementation of NLO subtraction and parton shower matching schemes for loop-induced processes in the Sherpa event generator. We take into account the full top-quark mass dependence in the two-loop virtual corrections and compare the results to an effective theory approximation. In the full calculation, our findings suggest large parton shower matching uncertainties that are absent in the effective theory approximation. Here, we observe large uncertainties even in regions of phase spacemore » where fixed-order calculations are theoretically well motivated and parton shower effects expected to be small. We compare our results to NLO matched parton shower simulations and analytic resummation results that are available in the literature.« less

Ground state properties of 3d metals from self-consistent GW approach

DOE PAGES

Kutepov, Andrey L.

2017-10-06

The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates S WZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the randommore » phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.« less

Ground state properties of 3d metals from self-consistent GW approach

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

Kutepov, Andrey L.

The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates S WZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the randommore » phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.« less

γ-decay of {}_{8}^{16}{{\\rm{O}}}_{8}\\,{and}\\,{}_{7}^{16}{{\\rm{N}}}_{9} in proton-neutron Tamm-Dancoff and random phase approximations with optimized surface δ interaction

NASA Astrophysics Data System (ADS)

Pahlavani, M. R.; Firoozi, B.

2016-09-01

γ-ray transitions from excited states of {}16{{N}} and {}16{{O}} isomers that appear in the γ spectrum of the {}616{{{C}}}10\\to {}716{{{N}}}9\\to {}816{{{O}}}8 beta decay chain are investigated. The theoretical approach used in this research starts with a mean-field potential consisting of a phenomenological Woods-Saxon potential including spin-orbit and Coulomb terms (for protons) in order to obtain single-particle energies and wave functions for nucleons in a nucleus. A schematic residual surface delta interaction is then employed on the top of the mean field and is treated within the proton-neutron Tamm-Dancoff approximation (pnTDA) and the proton-neutron random phase approximation. The goal is to use an optimized surface delta interaction interaction, as a residual interaction, to improve the results. We have used artificial intelligence algorithms to establish a good agreement between theoretical and experimental energy spectra. The final results of the ‘optimized’ calculations are reasonable via this approach.

Spectrally-Invariant Approximation Within Atmospheric Radiative Transfer

NASA Technical Reports Server (NTRS)

Marshak, A.; Knyazikhin, Y.; Chiu, J. C.; Wiscombe, W. J.

2011-01-01

Certain algebraic combinations of single scattering albedo and solar radiation reflected from, or transmitted through, vegetation canopies do not vary with wavelength. These "spectrally invariant relationships" are the consequence of wavelength independence of the extinction coefficient and scattering phase function in vegetation. In general, this wavelength independence does not hold in the atmosphere, but in clouddominated atmospheres the total extinction and total scattering phase function vary only weakly with wavelength. This paper identifies the atmospheric conditions under which the spectrally invariant approximation can accurately describe the extinction. and scattering properties of cloudy atmospheres. The validity of the assumptions and the accuracy of the approximation are tested with ID radiative transfer calculations using publicly available radiative transfer models: Discrete Ordinate Radiative Transfer (DISORT) and Santa Barbara DISORT Atmospheric Radiative Transfer (SBDART). It is shown for cloudy atmospheres with cloud optical depth above 3, and for spectral intervals that exclude strong water vapor absorption, that the spectrally invariant relationships found in vegetation canopy radiative transfer are valid to better than 5%. The physics behind this phenomenon, its mathematical basis, and possible applications to remote sensing and climate are discussed.

Thermally activated phase slips of one-dimensional Bose gases in shallow optical lattices

NASA Astrophysics Data System (ADS)

Kunimi, Masaya; Danshita, Ippei

2017-03-01

We study the decay of superflow via thermally activated phase slips in one-dimensional Bose gases in a shallow optical lattice. By using the Kramers formula, we numerically calculate the nucleation rate of a thermally activated phase slip for various values of the filling factor and flow velocity in the absence of a harmonic trapping potential. Within the local density approximation, we derive a formula connecting the phase-slip nucleation rate with the damping rate of a dipole oscillation of the Bose gas in the presence of a harmonic trap. We use the derived formula to directly compare our theory with the recent experiment done by the LENS group [L. Tanzi et al., Sci. Rep. 6, 25965 (2016), 10.1038/srep25965]. From the comparison, the observed damping of dipole oscillations in a weakly correlated and small velocity regime is attributed dominantly to thermally activated phase slips rather than quantum phase slips.

Measuring optical phase digitally in coherent metrology systems

NASA Astrophysics Data System (ADS)

Kelly, Damien P.; Ryle, James; Zhao, Liang; Sheridan, John T.

2017-05-01

The accurate measurement of optical phase has many applications in metrology. For biological samples, which appear transparent, the phase data provides information about the refractive index of the sample. In speckle metrology, the phase can be used to estimate stress and strains of a rough surface with high sensitivity. In this theoretical manuscript we compare and contrast the properties of two techniques for estimating the phase distribution of a wave field under the paraxial approximation: (I) A digital holographic system, and (II) An idealized phase retrieval system. Both systems use a CCD or CMOS array to measure the intensities of the wave fields that are reflected from or transmitted through the sample of interest. This introduces a numerical aspect to the problem. For the two systems above we examine how numerical calculations can limit the performance of these systems leading to a near-infinite number of possible solutions.

High-speed spectral calibration by complex FIR filter in phase-sensitive optical coherence tomography.

PubMed

Kim, Sangmin; Raphael, Patrick D; Oghalai, John S; Applegate, Brian E

2016-04-01

Swept-laser sources offer a number of advantages for Phase-sensitive Optical Coherence Tomography (PhOCT). However, inter- and intra-sweep variability leads to calibration errors that adversely affect phase sensitivity. While there are several approaches to overcoming this problem, our preferred method is to simply calibrate every sweep of the laser. This approach offers high accuracy and phase stability at the expense of a substantial processing burden. In this approach, the Hilbert phase of the interferogram from a reference interferometer provides the instantaneous wavenumber of the laser, but is computationally expensive. Fortunately, the Hilbert transform may be approximated by a Finite Impulse-Response (FIR) filter. Here we explore the use of several FIR filter based Hilbert transforms for calibration, explicitly considering the impact of filter choice on phase sensitivity and OCT image quality. Our results indicate that the complex FIR filter approach is the most robust and accurate among those considered. It provides similar image quality and slightly better phase sensitivity than the traditional FFT-IFFT based Hilbert transform while consuming fewer resources in an FPGA implementation. We also explored utilizing the Hilbert magnitude of the reference interferogram to calculate an ideal window function for spectral amplitude calibration. The ideal window function is designed to carefully control sidelobes on the axial point spread function. We found that after a simple chromatic correction, calculating the window function using the complex FIR filter and the reference interferometer gave similar results to window functions calculated using a mirror sample and the FFT-IFFT Hilbert transform. Hence, the complex FIR filter can enable accurate and high-speed calibration of the magnitude and phase of spectral interferograms.

High-speed spectral calibration by complex FIR filter in phase-sensitive optical coherence tomography

PubMed Central

Kim, Sangmin; Raphael, Patrick D.; Oghalai, John S.; Applegate, Brian E.

2016-01-01

Swept-laser sources offer a number of advantages for Phase-sensitive Optical Coherence Tomography (PhOCT). However, inter- and intra-sweep variability leads to calibration errors that adversely affect phase sensitivity. While there are several approaches to overcoming this problem, our preferred method is to simply calibrate every sweep of the laser. This approach offers high accuracy and phase stability at the expense of a substantial processing burden. In this approach, the Hilbert phase of the interferogram from a reference interferometer provides the instantaneous wavenumber of the laser, but is computationally expensive. Fortunately, the Hilbert transform may be approximated by a Finite Impulse-Response (FIR) filter. Here we explore the use of several FIR filter based Hilbert transforms for calibration, explicitly considering the impact of filter choice on phase sensitivity and OCT image quality. Our results indicate that the complex FIR filter approach is the most robust and accurate among those considered. It provides similar image quality and slightly better phase sensitivity than the traditional FFT-IFFT based Hilbert transform while consuming fewer resources in an FPGA implementation. We also explored utilizing the Hilbert magnitude of the reference interferogram to calculate an ideal window function for spectral amplitude calibration. The ideal window function is designed to carefully control sidelobes on the axial point spread function. We found that after a simple chromatic correction, calculating the window function using the complex FIR filter and the reference interferometer gave similar results to window functions calculated using a mirror sample and the FFT-IFFT Hilbert transform. Hence, the complex FIR filter can enable accurate and high-speed calibration of the magnitude and phase of spectral interferograms. PMID:27446666

Characterization of phase properties and deformation in ferritic-austenitic duplex stainless steels by nanoindentation and finite element method

DOE PAGES

Schwarm, Samuel C.; Kolli, R. Prakash; Aydogan, Eda; ...

2016-11-03

The phase properties and deformation behavior of the δ–ferrite and γ–austenite phases of CF–3 and CF–8 cast duplex stainless steels were characterized by nanoindentation and microstructure-based finite element method (FEM) models. We evaluated the elastic modulus of each phase and the results indicate that the mean elastic modulus of the δ–ferrite phase is greater than that of the γ–austenite phase, and the mean nanoindentation hardness values of each phase are approximately the same. Furthermore, the elastic FEM model results illustrate that greater von Mises stresses are located within the δ–ferrite phase, while greater von Mises strains are located in themore » γ–austenite phase in response to elastic deformation. The elastic moduli calculated by FEM agree closely with those measured by tensile testing. Finally, the plastically deformed specimens exhibit an increase in misorientation, deformed grains, and subgrain structure formation as measured by electron backscatter diffraction (EBSD).« less

Characterization of phase properties and deformation in ferritic-austenitic duplex stainless steels by nanoindentation and finite element method

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

Schwarm, Samuel C.; Kolli, R. Prakash; Aydogan, Eda

The phase properties and deformation behavior of the δ–ferrite and γ–austenite phases of CF–3 and CF–8 cast duplex stainless steels were characterized by nanoindentation and microstructure-based finite element method (FEM) models. We evaluated the elastic modulus of each phase and the results indicate that the mean elastic modulus of the δ–ferrite phase is greater than that of the γ–austenite phase, and the mean nanoindentation hardness values of each phase are approximately the same. Furthermore, the elastic FEM model results illustrate that greater von Mises stresses are located within the δ–ferrite phase, while greater von Mises strains are located in themore » γ–austenite phase in response to elastic deformation. The elastic moduli calculated by FEM agree closely with those measured by tensile testing. Finally, the plastically deformed specimens exhibit an increase in misorientation, deformed grains, and subgrain structure formation as measured by electron backscatter diffraction (EBSD).« less

Accuracy of telemetry signal power loss in a filter as an estimate for telemetry degradation

NASA Technical Reports Server (NTRS)

Koerner, M. A.

1989-01-01

When telemetry data is transmitted through a communication link, some degradation in telemetry performance occurs as a result of the imperfect frequency response of the channel. The term telemetry degradation as used here is the increase in received signal power required to offset this filtering. The usual approach to assessing this degradation is to assume that it is equal to the signal power loss in the filtering, which is easily calculated. However, this approach neglects the effects of the nonlinear phase response of the filter, the effect of any reduction of the receiving system noise due to the filter, and intersymbol interference. Here, an exact calculation of the telemetry degradation, which includes all of the above effects, is compared with the signal power loss calculation for RF filtering of NRZ data on a carrier. The signal power loss calculation is found to be a reasonable approximation when the filter follows the point at which the receiving system noise is introduced, especially if the signal power loss is less than 0.5 dB. The signal power loss approximation is less valid when the receiving system noise is not filtered.

Efficient free energy calculations of quantum systems through computer simulations

NASA Astrophysics Data System (ADS)

Antonelli, Alex; Ramirez, Rafael; Herrero, Carlos; Hernandez, Eduardo

2009-03-01

In general, the classical limit is assumed in computer simulation calculations of free energy. This approximation, however, is not justifiable for a class of systems in which quantum contributions for the free energy cannot be neglected. The inclusion of quantum effects is important for the determination of reliable phase diagrams of these systems. In this work, we present a new methodology to compute the free energy of many-body quantum systems [1]. This methodology results from the combination of the path integral formulation of statistical mechanics and efficient non-equilibrium methods to estimate free energy, namely, the adiabatic switching and reversible scaling methods. A quantum Einstein crystal is used as a model to show the accuracy and reliability the methodology. This new method is applied to the calculation of solid-liquid coexistence properties of neon. Our findings indicate that quantum contributions to properties such as, melting point, latent heat of fusion, entropy of fusion, and slope of melting line can be up to 10% of the calculated values using the classical approximation. [1] R. M. Ramirez, C. P. Herrero, A. Antonelli, and E. R. Hernández, Journal of Chemical Physics 129, 064110 (2008)

Phases and approximations of baryonic popcorn in a low-dimensional analogue of holographic QCD

NASA Astrophysics Data System (ADS)

Elliot-Ripley, Matthew

2015-07-01

The Sakai-Sugimoto model is the most pre-eminent model of holographic QCD, in which baryons correspond to topological solitons in a five-dimensional bulk spacetime. Recently it has been shown that a single soliton in this model can be well approximated by a flat-space self-dual Yang-Mills instanton with a small size, although studies of multi-solitons and solitons at finite density are currently beyond numerical computations. A lower-dimensional analogue of the model has also been studied in which the Sakai-Sugimoto soliton is replaced by a baby Skyrmion in three spacetime dimensions with a warped metric. The lower dimensionality of this model means that full numerical field calculations are possible, and static multi-solitons and solitons at finite density were both investigated, in particular the baryonic popcorn phase transitions at high densities. Here we present and investigate an alternative lower-dimensional analogue of the Sakai-Sugimoto model in which the Sakai-Sugimoto soliton is replaced by an O(3)-sigma model instanton in a warped three-dimensional spacetime stabilized by a massive vector meson. A more detailed range of baryonic popcorn phase transitions are found, and the low-dimensional model is used as a testing ground to check the validity of common approximations made in the full five-dimensional model, namely approximating fields using their flat-space equations of motion, and performing a leading order expansion in the metric.

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

NASA Technical Reports Server (NTRS)

Labbe, J.; Friedel, J.

1977-01-01

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

Optimal control of parametric oscillations of compressed flexible bars

NASA Astrophysics Data System (ADS)

Alesova, I. M.; Babadzanjanz, L. K.; Pototskaya, I. Yu.; Pupysheva, Yu. Yu.; Saakyan, A. T.

2018-05-01

In this paper the problem of damping of the linear systems oscillations with piece-wise constant control is solved. The motion of bar construction is reduced to the form described by Hill's differential equation using the Bubnov-Galerkin method. To calculate switching moments of the one-side control the method of sequential linear programming is used. The elements of the fundamental matrix of the Hill's equation are approximated by trigonometric series. Examples of the optimal control of the systems for various initial conditions and different number of control stages have been calculated. The corresponding phase trajectories and transient processes are represented.

Abelian-Higgs phase of SU(2) QCD and glueball energy

NASA Astrophysics Data System (ADS)

Jia, Duojie

2008-07-01

It is shown that SU(2) QCD admits an dual Abelian-Higgs phase, with a Higgs vacuum of a type-II superconductor. This is done by using a connection decomposition for the gluon field and the random-direction approximation. Using a bag picture with soft wall, we presented a calculational procedure for the glueball energy based on the recent proof for wall-vortices [Nucl. Phys. B 741(2006)1]. Supported by National Natural Science Foundation of China (10547009) and Research Backbone Fostering Program of Knowledge and S&T Innovation Project of NWNU (KJCXGC 03-41)

Single scattering from nonspherical Chebyshev particles: A compendium of calculations

NASA Technical Reports Server (NTRS)

Wiscombe, W. J.; Mugnai, A.

1986-01-01

A large set of exact calculations of the scattering from a class of nonspherical particles known as Chebyshev particles' has been performed. Phase function and degree of polarization in random orientation, and parallel and perpendicular intensities in fixed orientations, are plotted for a variety of particles shapes and sizes. The intention is to furnish a data base against which both experimental data, and the predictions of approximate methods, can be tested. The calculations are performed with the widely-used Extended Boundary Condition Method. An extensive discussion of this method is given, including much material that is not easily available elsewhere (especially the analysis of its convergence properties). An extensive review is also given of all extant methods for nonspherical scattering calculations, as well as of the available pool of experimental data.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Nuclear ``pasta'' phase within density dependent hadronic models

NASA Astrophysics Data System (ADS)

Avancini, S. S.; Brito, L.; Marinelli, J. R.; Menezes, D. P.; de Moraes, M. M. W.; Providência, C.; Santos, A. M.

2009-03-01

In the present paper, we investigate the onset of the “pasta” phase with different parametrizations of the density dependent hadronic model and compare the results with one of the usual parametrizations of the nonlinear Walecka model. The influence of the scalar-isovector virtual δ meson is shown. At zero temperature, two different methods are used, one based on coexistent phases and the other on the Thomas-Fermi approximation. At finite temperature, only the coexistence phases method is used. npe matter with fixed proton fractions and in β equilibrium are studied. We compare our results with restrictions imposed on the values of the density and pressure at the inner edge of the crust, obtained from observations of the Vela pulsar and recent isospin diffusion data from heavy-ion reactions, and with predictions from spinodal calculations.

Increasing the efficiency and accuracy of time-resolved electronic spectra calculations with on-the-fly ab initio quantum dynamics methods

NASA Astrophysics Data System (ADS)

Vanicek, Jiri

2014-03-01

Rigorous quantum-mechanical calculations of coherent ultrafast electronic spectra remain difficult. I will present several approaches developed in our group that increase the efficiency and accuracy of such calculations: First, we justified the feasibility of evaluating time-resolved spectra of large systems by proving that the number of trajectories needed for convergence of the semiclassical dephasing representation/phase averaging is independent of dimensionality. Recently, we further accelerated this approximation with a cellular scheme employing inverse Weierstrass transform and optimal scaling of the cell size. The accuracy of potential energy surfaces was increased by combining the dephasing representation with accurate on-the-fly ab initio electronic structure calculations, including nonadiabatic and spin-orbit couplings. Finally, the inherent semiclassical approximation was removed in the exact quantum Gaussian dephasing representation, in which semiclassical trajectories are replaced by communicating frozen Gaussian basis functions evolving classically with an average Hamiltonian. Among other examples I will present an on-the-fly ab initio semiclassical dynamics calculation of the dispersed time-resolved stimulated emission spectrum of the 54-dimensional azulene. This research was supported by EPFL and by the Swiss National Science Foundation NCCR MUST (Molecular Ultrafast Science and Technology) and Grant No. 200021124936/1.

Gas-phase geometry optimization of biological molecules as a reasonable alternative to a continuum environment description: fact, myth, or fiction?

PubMed

Sousa, Sérgio Filipe; Fernandes, Pedro Alexandrino; Ramos, Maria João

2009-12-31

Gas-phase optimization of single biological molecules and of small active-site biological models has become a standard approach in first principles computational enzymology. The important role played by the surrounding environment (solvent, enzyme, both) is normally only accounted for through higher-level single point energy calculations performed using a polarizable continuum model (PCM) and an appropriate dielectric constant with the gas-phase-optimized geometries. In this study we analyze this widely used approximation, by comparing gas-phase-optimized geometries with geometries optimized with different PCM approaches (and considering different dielectric constants) for a representative data set of 20 very important biological molecules--the 20 natural amino acids. A total of 323 chemical bonds and 469 angles present in standard amino acid residues were evaluated. The results show that the use of gas-phase-optimized geometries can in fact be quite a reasonable alternative to the use of the more computationally intensive continuum optimizations, providing a good description of bond lengths and angles for typical biological molecules, even for charged amino acids, such as Asp, Glu, Lys, and Arg. This approximation is particularly successful if the protonation state of the biological molecule could be reasonably described in vacuum, a requirement that was already necessary in first principles computational enzymology.

Pressure-induced reversible amorphization and an amorphous–amorphous transition in Ge2Sb2Te5 phase-change memory material

PubMed Central

Sun, Zhimei; Zhou, Jian; Pan, Yuanchun; Song, Zhitang; Mao, Ho-Kwang; Ahuja, Rajeev

2011-01-01

Ge2Sb2Te5 (GST) is a technologically very important phase-change material that is used in digital versatile disks-random access memory and is currently studied for the use in phase-change random access memory devices. This type of data storage is achieved by the fast reversible phase transition between amorphous and crystalline GST upon heat pulse. Here we report pressure-induced reversible crystalline-amorphous and polymorphic amorphous transitions in NaCl structured GST by ab initio molecular dynamics calculations. We have showed that the onset amorphization of GST starts at approximately 18 GPa and the system become completely random at approximately 22 GPa. This amorphous state has a cubic framework (c-amorphous) of sixfold coordinations. With further increasing pressure, the c-amorphous transforms to a high-density amorphous structure with trigonal framework (t-amorphous) and an average coordination number of eight. The pressure-induced amorphization is investigated to be due to large displacements of Te atoms for which weak Te–Te bonds exist or vacancies are nearby. Upon decompressing to ambient conditions, the original cubic crystalline structure is restored for c-amorphous, whereas t-amorphous transforms to another amorphous phase that is similar to the melt-quenched amorphous GST. PMID:21670255

Pressure-induced reversible amorphization and an amorphous-amorphous transition in Ge₂Sb₂Te₅ phase-change memory material.

PubMed

Sun, Zhimei; Zhou, Jian; Pan, Yuanchun; Song, Zhitang; Mao, Ho-Kwang; Ahuja, Rajeev

2011-06-28

Ge(2)Sb(2)Te(5) (GST) is a technologically very important phase-change material that is used in digital versatile disks-random access memory and is currently studied for the use in phase-change random access memory devices. This type of data storage is achieved by the fast reversible phase transition between amorphous and crystalline GST upon heat pulse. Here we report pressure-induced reversible crystalline-amorphous and polymorphic amorphous transitions in NaCl structured GST by ab initio molecular dynamics calculations. We have showed that the onset amorphization of GST starts at approximately 18 GPa and the system become completely random at approximately 22 GPa. This amorphous state has a cubic framework (c-amorphous) of sixfold coordinations. With further increasing pressure, the c-amorphous transforms to a high-density amorphous structure with trigonal framework (t-amorphous) and an average coordination number of eight. The pressure-induced amorphization is investigated to be due to large displacements of Te atoms for which weak Te-Te bonds exist or vacancies are nearby. Upon decompressing to ambient conditions, the original cubic crystalline structure is restored for c-amorphous, whereas t-amorphous transforms to another amorphous phase that is similar to the melt-quenched amorphous GST.

Exchange and correlation effects on plasmon dispersions and Coulomb drag in low-density electron bilayers

NASA Astrophysics Data System (ADS)

Badalyan, S. M.; Kim, C. S.; Vignale, G.; Senatore, G.

2007-03-01

We investigate the effect of exchange and correlation (XC) on the plasmon spectrum and the Coulomb drag between spatially separated low-density two-dimensional electron layers. We adopt a different approach, which employs dynamic XC kernels in the calculation of the bilayer plasmon spectra and of the plasmon-mediated drag, and static many-body local field factors in the calculation of the particle-hole contribution to the drag. The spectrum of bilayer plasmons and the drag resistivity are calculated in a broad range of temperatures taking into account both intra- and interlayer correlation effects. We observe that both plasmon modes are strongly affected by XC corrections. After the inclusion of the complex dynamic XC kernels, a decrease of the electron density induces shifts of the plasmon branches in opposite directions. This is in stark contrast with the tendency observed within random phase approximation that both optical and acoustical plasmons move away from the boundary of the particle-hole continuum with a decrease in the electron density. We find that the introduction of XC corrections results in a significant enhancement of the transresistivity and qualitative changes in its temperature dependence. In particular, the large high-temperature plasmon peak that is present in the random phase approximation is found to disappear when the XC corrections are included. Our numerical results at low temperatures are in good agreement with the results of recent experiments by Kellogg [Solid State Commun. 123, 515 (2002)].

Skyrme random-phase-approximation description of lowest Kπ=2γ+ states in axially deformed nuclei

NASA Astrophysics Data System (ADS)

Nesterenko, V. O.; Kartavenko, V. G.; Kleinig, W.; Kvasil, J.; Repko, A.; Jolos, R. V.; Reinhard, P.-G.

2016-03-01

The lowest quadrupole γ -vibrational Kπ=2+ states in axially deformed rare-earth (Nd, Sm, Gd, Dy, Er, Yb, Hf, W) and actinide (U) nuclei are systematically investigated within the separable random-phase-approximation (SRPA) based on the Skyrme functional. The energies Eγ and reduced transition probabilities B (E 2 ) of 2γ+ states are calculated with the Skyrme forces SV-bas and SkM*. The energies of two-quasiparticle configurations forming the SRPA basis are corrected by using the pairing blocking effect. This results in a systematic downshift of Eγ by 0.3-0.5 MeV and thus in a better agreement with the experiment, especially in Sm, Gd, Dy, Hf, and W regions. For other isotopic chains, a noticeable overestimation of Eγ and too weak collectivity of 2γ+ states still persist. It is shown that domains of nuclei with low and high 2γ+ collectivity are related to the structure of the lowest two-quasiparticle states and conservation of the Nilsson selection rules. The description of 2γ+ states with SV-bas and SkM* is similar in light rare-earth nuclei but deviates in heavier nuclei. However SV-bas much better reproduces the quadrupole deformation and energy of the isoscalar giant quadrupole resonance. The accuracy of SRPA is justified by comparison with exact RPA. The calculations suggest that a further development of the self-consistent calculation schemes is needed for a systematic satisfactory description of the 2γ+ states.

On a partial differential equation method for determining the free energies and coexisting phase compositions of ternary mixtures from light scattering data.

PubMed

Ross, David S; Thurston, George M; Lutzer, Carl V

2008-08-14

In this paper we present a method for determining the free energies of ternary mixtures from light scattering data. We use an approximation that is appropriate for liquid mixtures, which we formulate as a second-order nonlinear partial differential equation. This partial differential equation (PDE) relates the Hessian of the intensive free energy to the efficiency of light scattering in the forward direction. This basic equation applies in regions of the phase diagram in which the mixtures are thermodynamically stable. In regions in which the mixtures are unstable or metastable, the appropriate PDE is the nonlinear equation for the convex hull. We formulate this equation along with continuity conditions for the transition between the two equations at cloud point loci. We show how to discretize this problem to obtain a finite-difference approximation to it, and we present an iterative method for solving the discretized problem. We present the results of calculations that were done with a computer program that implements our method. These calculations show that our method is capable of reconstructing test free energy functions from simulated light scattering data. If the cloud point loci are known, the method also finds the tie lines and tie triangles that describe thermodynamic equilibrium between two or among three liquid phases. A robust method for solving this PDE problem, such as the one presented here, can be a basis for optical, noninvasive means of characterizing the thermodynamics of multicomponent mixtures.

Polarized Radiative Transfer of a Cirrus Cloud Consisting of Randomly Oriented Hexagonal Ice Crystals: The 3 x 3 Approximation for Non-Spherical Particles

NASA Technical Reports Server (NTRS)

Stamnes, S.; Ou, S. C.; Lin, Z.; Takano, Y.; Tsay, S. C.; Liou, K.N.; Stamnes, K.

2016-01-01

The reflection and transmission of polarized light for a cirrus cloud consisting of randomly oriented hexagonal columns were calculated by two very different vector radiative transfer models. The forward peak of the phase function for the ensemble-averaged ice crystals has a value of order 6 x 10(exp 3) so a truncation procedure was used to help produce numerically efficient yet accurate results. One of these models, the Vectorized Line-by-Line Equivalent model (VLBLE), is based on the doubling- adding principle, while the other is based on a vector discrete ordinates method (VDISORT). A comparison shows that the two models provide very close although not entirely identical results, which can be explained by differences in treatment of single scattering and the representation of the scattering phase matrix. The relative differences in the reflected I and Q Stokes parameters are within 0.5 for I and within 1.5 for Q for all viewing angles. In 1971 Hansen showed that for scattering by spherical particles the 3 x 3 approximation is sufficient to produce accurate results for the reflected radiance I and the degree of polarization (DOP), and he conjectured that these results would hold also for non-spherical particles. Simulations were conducted to test Hansen's conjecture for the cirrus cloud particles considered in this study. It was found that the 3 x 3 approximation also gives accurate results for the transmitted light, and for Q and U in addition to I and DOP. For these non-spherical ice particles the 3 x 3 approximation leads to an absolute error 2 x 10(exp -6) for the reflected and transmitted I, Q and U Stokes parameters. Hence, it appears to be an excellent approximation, which significantly reduces the computational complexity and burden required for multiple scattering calculations.

Polarized radiative transfer of a cirrus cloud consisting of randomly oriented hexagonal ice crystals: The 3×3 approximation for non-spherical particles

NASA Astrophysics Data System (ADS)

Stamnes, S.; Ou, S. C.; Lin, Z.; Takano, Y.; Tsay, S. C.; Liou, K. N.; Stamnes, K.

2017-05-01

The reflection and transmission of polarized light for a cirrus cloud consisting of randomly oriented hexagonal columns were calculated by two very different vector radiative transfer models. The forward peak of the phase function for the ensemble-averaged ice crystals has a value of order 6 ×103 so a truncation procedure was used to help produce numerically efficient yet accurate results. One of these models, the Vectorized Line-by-Line Equivalent model (VLBLE), is based on the doubling-adding principle, while the other is based on a vector discrete ordinates method (VDISORT). A comparison shows that the two models provide very close although not entirely identical results, which can be explained by differences in treatment of single scattering and the representation of the scattering phase matrix. The relative differences in the reflected I and Q Stokes parameters are within 0.5% for I and within 1.5% for Q for all viewing angles. In 1971 Hansen [1] showed that for scattering by spherical particles the 3×3 approximation is sufficient to produce accurate results for the reflected radiance I and the degree of polarization (DOP), and he conjectured that these results would hold also for non-spherical particles. Simulations were conducted to test Hansen's conjecture for the cirrus cloud particles considered in this study. It was found that the 3×3 approximation also gives accurate results for the transmitted light, and for Q and U in addition to I and DOP. For these non-spherical ice particles the 3×3 approximation leads to an absolute error < 2 ×10-6 for the reflected and transmitted I, Q and U Stokes parameters. Hence, it appears to be an excellent approximation, which significantly reduces the computational complexity and burden required for multiple scattering calculations.

New calculations of gross β-decay properties for astrophysical applications: Speeding-up the classical r process

NASA Astrophysics Data System (ADS)

Möller, Peter; Pfeiffer, Bernd; Kratz, Karl-Ludwig

2003-05-01

Recent compilations of experimental gross β-decay properties, i.e., half-lives (T1/2) and neutron-emission probabilities (Pn), are compared to improved global macroscopic-microscopic model predictions. The model combines calculations within the quasiparticle (QP) random-phase approximation for the Gamow-Teller (GT) part with an empirical spreading of the QP strength and the gross theory for the first-forbidden part of β- decay. Nuclear masses are either taken from the 1995 data compilation of Audi et al., when available, otherwise from the finite-range droplet model. Especially for spherical and neutron-(sub-)magic isotopes a considerable improvement compared to our earlier predictions for pure GT decay (ADNDT, 1997) is observed. T1/2 and Pn values up to the neutron drip line have been used in r-process calculations within the classical “waiting-point” approximation. With the new nuclear-physics input, a considerable speeding-up of the r-matter flow is observed, in particular at those r-abundance peaks which are related to magic neutron-shell closures.

Phase Fluctuations and a Negative U Hubbard Model: Single-Particle and Thermodyanic Properties in a Conserving Approximation

NASA Astrophysics Data System (ADS)

Serene, J. W.; Deisz, J. J.; Hess, D. W.

1997-03-01

Calculations performed in the fluctuation exchange approximation for the single-band 2D Hubbard model on a cylinder and threaded by a flux, show the appearance of a finite superfluid density below T ~ 0.13t, for U=-4t and at three-eighths filling.(J.J. Deisz, D.W. Hess, Bull. Am. Phys. Soc. 41, 239 (1996); J.J. Deisz, D.W. Hess, and J.W. Serene, in preparation.) We show the evolution, with decreasing temperature, of the single-particle spectral function, the self-energy, the particle-particle T-matrix, and thermodynamic properties as the superfluid state is approached and entered.

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

NASA Astrophysics Data System (ADS)

Mackie, Cameron J.; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Mattioda, Andrew L.; Buma, Wybren Jan; Lee, Timothy J.; Tielens, Alexander G. G. M.

2016-08-01

The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene.

PubMed

Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C-H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

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

Mackie, Cameron J., E-mail: mackie@strw.leidenuniv.nl; Candian, Alessandra; Tielens, Alexander G. G. M.

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesianmore » derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C–H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.« less

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene.

PubMed

Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Mattioda, Andrew L; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

2016-08-28

The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences.

Interdiffusion and Intrinsic Diffusion in the Mg-Al System

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

Brennan, Sarah; Bermudez, Katrina; Sohn, Yong Ho

2012-01-01

Solid-to-solid diffusion couples were assembled and annealed to examine the diffusion between pure Mg (99.96%) and Al (99.999%). Diffusion anneals were carried out at 300 , 350 , and 400 C for 720, 360, and 240 hours, respectively. Optical and scanning electron microscopes were utilized to identify the formation of the intermetallic phases, -Al12Mg17 and -Al3Mg2 and absence of the -phase in the diffusion couples. Thicknesses of the -Al12Mg17 and -Al3Mg2 phases were measured and the parabolic growth constants were calculated to determine the activation energies for the growth, 165 and 86 KJ/mole, respectively. Concentration profiles were determined with electronmore » microprobe analysis using pure elemental standards. Composition-dependent interdiffusion coefficients in Mg-solid solution, -Al12Mg17 and - Al3Mg2 and Al-solid solutions were calculated based on the Boltzmann-Matano analysis. Average effective interdiffusion coefficients for each phase were also calculated, and the magnitude was the highest for the -Al3Mg2 phase, followed by -Al12Mg17, Al-solid solution and Mg-solid solution. Intrinsic diffusion coefficients based on Huemann s analysis (e.g., marker plane) were determined for the ~38 at.% Mg in the -Al3Mg2 phase. Activation energies and the pre-exponential factors for the inter- and intrinsic diffusion coefficients were calculated for the temperature range examined. The -Al3Mg2 phase was found to have the lowest activation energies for growth and interdiffusion among all four phases studied. At the marker location in the -Al3Mg2 phase, the intrinsic diffusion of Al was found to be faster than that of Mg. Extrapolations of the impurity diffusion coefficients in the terminal solid solutions were made and compared to the available self- and impurity diffusion data from literature. Thermodynamic factor, tracer diffusion coefficients and atomic mobilities at the marker plane composition were approximated using available literature values of Mg activity in the -Al3Mg2 phase.« less

Effectiveness of “Thin-Layer” and “Effective Medium” Approximations in Numerical Simulation of Dielectric Spectra of Biological Cell Suspensions

NASA Astrophysics Data System (ADS)

Asami, Koji

2010-12-01

There are a few concerns in dielectric modeling of biological cells by the finite-element method (FEM) to simulate their dielectric spectra. Cells possess thin plasma membranes and membrane-bound intracellular organelles, requiring extra fine meshes and considerable computational tasks in the simulation. To solve the problems, the “thin-layer” approximation (TLA) and the “effective medium” approximation (EMA) were adopted. TLA deals with the membrane as an interface of the specific membrane impedance, and therefore it is not necessary to divide the membrane region. EMA regards the composite cytoplasm as an effective homogeneous phase whose dielectric properties are calculated separately. It was proved that TLA and EMA were both useful for greatly reducing computational tasks while accurately coinciding with analytical solutions.

Iron Spin Crossover in the New Hexagonal Aluminous (NAL) Phase

NASA Astrophysics Data System (ADS)

Hsu, H.

2017-12-01

The new hexagonal aluminous (NAL) phase, chemical formula AB2C6O12 (A = Na+, K+, Ca2+; B = Mg2+, Fe2+, Fe3+; C = Al3+, Si4+, Fe3+), is considered a major component ( 20 vol%) of mid-ocean ridge basalt (MORB) at lower-mantle conditions. Given that MORB can be transported back into the Earth's lower mantle via subduction, a thorough knowledge of the NAL phase is essential to fully understand the fate of subducted MORB and its role in mantle dynamics and heterogeneity. In this presentation, the complicated spin crossover of the Fe-bearing NAL phase will be discussed based on a series of first-principles calculations [1], in which the local density approximation + self-consistent Hubbard U (LDA+Usc) method was adopted. As revealed by these calculations, only the ferric iron (Fe3+) substituting Al/Si in the octahedral (C) site undergoes a crossover from the high-spin (HS) to the low-spin (LS) state at 40 GPa, while iron substituting Mg in the trigonal-prismatic (B) site remains in the HS state, regardless of its oxidation state (Fe2+ or Fe3+). The volume/elastic anomalies, iron nuclear quadrupole splittings, and crystal field spltting determined by calculations are in great agreement with experiments [2,3]. The calculations further predict that the HS-LS transition pressure of the NAL phase barely increases with temperature due to the three nearly degenerate LS states of Fe3+, suggesting that the elastic anomalies of this mineral can occur at the top lower mantle. [1] H. Hsu, Phys. Rev. B 95, 020406(R) (2017). [2] Y. Wu et al. Earth Planet. Sci. Lett. 434, 91-100 (2016). [3] S. S. Lobanov et al., J. Geophys. Res. Solid Earth 122, 3565 (2017).

Calculations of the electrostatic potential adjacent to model phospholipid bilayers.

PubMed

Peitzsch, R M; Eisenberg, M; Sharp, K A; McLaughlin, S

1995-03-01

We used the nonlinear Poisson-Boltzmann equation to calculate electrostatic potentials in the aqueous phase adjacent to model phospholipid bilayers containing mixtures of zwitterionic lipids (phosphatidylcholine) and acidic lipids (phosphatidylserine or phosphatidylglycerol). The aqueous phase (relative permittivity, epsilon r = 80) contains 0.1 M monovalent salt. When the bilayers contain < 11% acidic lipid, the -25 mV equipotential surfaces are discrete domes centered over the negatively charged lipids and are approximately twice the value calculated using Debye-Hückel theory. When the bilayers contain > 25% acidic lipid, the -25 mV equipotential profiles are essentially flat and agree well with the values calculated using Gouy-Chapman theory. When the bilayers contain 100% acidic lipid, all of the equipotential surfaces are flat and agree with Gouy-Chapman predictions (including the -100 mV surface, which is located only 1 A from the outermost atoms). Even our model bilayers are not simple systems: the charge on each lipid is distributed over several atoms, these partial charges are non-coplanar, there is a 2 A ion-exclusion region (epsilon r = 80) adjacent to the polar headgroups, and the molecular surface is rough. We investigated the effect of these four factors using smooth (or bumpy) epsilon r = 2 slabs with embedded point charges: these factors had only minor effects on the potential in the aqueous phase.

Calculations of the electrostatic potential adjacent to model phospholipid bilayers.

PubMed Central

Peitzsch, R M; Eisenberg, M; Sharp, K A; McLaughlin, S

1995-01-01

We used the nonlinear Poisson-Boltzmann equation to calculate electrostatic potentials in the aqueous phase adjacent to model phospholipid bilayers containing mixtures of zwitterionic lipids (phosphatidylcholine) and acidic lipids (phosphatidylserine or phosphatidylglycerol). The aqueous phase (relative permittivity, epsilon r = 80) contains 0.1 M monovalent salt. When the bilayers contain < 11% acidic lipid, the -25 mV equipotential surfaces are discrete domes centered over the negatively charged lipids and are approximately twice the value calculated using Debye-Hückel theory. When the bilayers contain > 25% acidic lipid, the -25 mV equipotential profiles are essentially flat and agree well with the values calculated using Gouy-Chapman theory. When the bilayers contain 100% acidic lipid, all of the equipotential surfaces are flat and agree with Gouy-Chapman predictions (including the -100 mV surface, which is located only 1 A from the outermost atoms). Even our model bilayers are not simple systems: the charge on each lipid is distributed over several atoms, these partial charges are non-coplanar, there is a 2 A ion-exclusion region (epsilon r = 80) adjacent to the polar headgroups, and the molecular surface is rough. We investigated the effect of these four factors using smooth (or bumpy) epsilon r = 2 slabs with embedded point charges: these factors had only minor effects on the potential in the aqueous phase. Images FIGURE 1 FIGURE 2 FIGURE 3 FIGURE 4 PMID:7756540

Quantum Phase Transition and Local Entanglement in Extended Hubbard Model on Anisotropic Triangular Lattices

NASA Astrophysics Data System (ADS)

Gao, Ji-Ming; Tang, Rong-An; Zhang, Zheng-Mei; Xue, Ju-Kui

2016-11-01

Using a mean-field theory based upon Hartree—Fock approximation, we theoretically investigate the competition between the metallic conductivity, spin order and charge order phases in a two-dimensional half-filled extended Hubbard model on anisotropic triangular lattice. Bond order, double occupancy, spin and charge structure factor are calculated, and the phase diagram of the extended Hubbard model is presented. It is found that the interplay of strong interaction and geometric frustration leads to exotic phases, the charge fluctuation is enhanced and three kinds of charge orders appear with the introduction of the nearest-neighbor interaction. Moreover, for different frustrations, it is also found that the antiferromagnetic insulating phase and nonmagnetic insulating phase are rapidly suppressed, and eventually disappeared as the ratio between the nearest-neighbor interaction and on-site interaction increases. This indicates that spin order is also sensitive to the nearest-neighbor interaction. Finally, the single-site entanglement is calculated and it is found that a clear discontinuous of the single-site entanglement appears at the critical points of the phase transition. Supported by National Natural Science Foundation of China under Grant Nos.11274255, 11475027 and 11305132, Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No. 20136203110001, and Technology of Northwest Normal University, China under Grants No. NWNU-LKQN-11-26

Inelastic cross sections for low-energy electrons in liquid water: exchange and correlation effects.

PubMed

Emfietzoglou, Dimitris; Kyriakou, Ioanna; Garcia-Molina, Rafael; Abril, Isabel; Nikjoo, Hooshang

2013-11-01

Low-energy electrons play a prominent role in radiation therapy and biology as they are the largest contributor to the absorbed dose. However, no tractable theory exists to describe the interaction of low-energy electrons with condensed media. This article presents a new approach to include exchange and correlation (XC) effects in inelastic electron scattering at low energies (below ∼10 keV) in the context of the dielectric theory. Specifically, an optical-data model of the dielectric response function of liquid water is developed that goes beyond the random phase approximation (RPA) by accounting for XC effects using the concept of the many-body local-field correction (LFC). It is shown that the experimental energy-loss-function of liquid water can be reproduced by including into the RPA dispersion relations XC effects (up to second order) calculated in the time-dependent local-density approximation with the addition of phonon-induced broadening in N. D. Mermin's relaxation-time approximation. Additional XC effects related to the incident and/or struck electrons are included by means of the vertex correction calculated by a modified Hubbard formula for the exchange-only LFC. Within the first Born approximation, the present XC corrections cause a significantly larger reduction (∼10-50%) to the inelastic cross section compared to the commonly used Mott and Ochkur approximations, while also yielding much better agreement with the recent experimental data for amorphous ice. The current work offers a manageable, yet rigorous, approach for including non-Born effects in the calculation of inelastic cross sections for low-energy electrons in liquid water, which due to its generality, can be easily extended to other condensed media.

Influence of halide composition on the structural, electronic, and optical properties of mixed CH3NH3Pb (I1-xBrx) 3 perovskites calculated using the virtual crystal approximation method

NASA Astrophysics Data System (ADS)

Jong, Un-Gi; Yu, Chol-Jun; Ri, Jin-Song; Kim, Nam-Hyok; Ri, Guk-Chol

2016-09-01

Extensive studies have demonstrated the promising capability of the organic-inorganic hybrid halide perovskite CH3NH3PbI3 in solar cells with a high power conversion efficiency exceeding 20%. However, the intrinsic as well as extrinsic instabilities of this material remain the major challenge to the commercialization of perovskite-based solar cells. Mixing halides is expected to resolve this problem. Here, we investigate the effect of chemical substitution in the position of the halogen atom on the structural, electronic, and optical properties of mixed halide perovskites CH3NH3Pb (I1-xBrx) 3 with a pseudocubic phase using the virtual crystal approximation method within density functional theory. With an increase of Br content x from 0.0 to 1.0, the lattice constant decreases in proportion to x with the function of a (x )=6.420 -0.333 x (Å), while the band gap and the exciton binding energy increase with the quadratic function of Eg(x ) =1.542 +0.374 x +0.185 x2 (eV) and the linear function of Eb(x ) =0.045 +0.057 x (eV), respectively. The photoabsorption coefficients are also calculated, showing a blueshift of the absorption onsets for higher Br contents. We calculate the phase decomposition energy of these materials and analyze the electronic charge density difference to estimate the material stability. Based on the calculated results, we suggest that the best match between efficiency and stability can be achieved at x ≈0.2 in CH3NH3Pb (I1-xBrx) 3 perovskites.

Evolutionary Calculations of Phase Separation in Crystallizing White Dwarf Stars

NASA Astrophysics Data System (ADS)

Montgomery, M. H.; Klumpe, E. W.; Winget, D. E.; Wood, M. A.

1999-11-01

We present an exploration of the significance of carbon/oxygen phase separation in white dwarf stars in the context of self-consistent evolutionary calculations. Because phase separation can potentially increase the calculated ages of the oldest white dwarfs, it can affect the age of the Galactic disk as derived from the downturn in the white dwarf luminosity function. We find that the largest possible increase in ages due to phase separation is ~1.5 Gyr, with a most likely value of approximately 0.6 Gyr, depending on the parameters of our white dwarf models. The most important factors influencing the size of this delay are the total stellar mass, the initial composition profile, and the phase diagram assumed for crystallization. We find a maximum age delay in models with masses of ~0.6 Msolar, which is near the peak in the observed white dwarf mass distribution. In addition, we note that the prescription that we have adopted for the mixing during crystallization provides an upper bound for the efficiency of this process, and hence a maximum for the age delays. More realistic treatments of the mixing process may reduce the size of this effect. We find that varying the opacities (via the metallicity) has little effect on the calculated age delays. In the context of Galactic evolution, age estimates for the oldest Galactic globular clusters range from 11.5 to 16 Gyr and depend on a variety of parameters. In addition, a 4-6 Gyr delay is expected between the formation of the globular clusters and the formation of the Galactic thin disk, while the observed white dwarf luminosity function gives an age estimate for the thin disk of 9.5+1.1-0.8 Gyr, without including the effect of phase separation. Using the above numbers, we see that phase separation could add between 0 and 3 Gyr to the white dwarf ages and still be consistent with the overall picture of Galaxy formation. Our calculated maximum value of <~1.5 Gyr fits within these bounds, as does our best-guess value of ~0.6 Gyr.

Electronic structure and properties of lanthanum

NASA Astrophysics Data System (ADS)

Nixon, Lane; Papaconstantopoulos, Dimitrios

2008-03-01

The total energy and electronic structure of lanthanum have been calculated in the bcc, fcc, hcp and dhcp structures for pressures up to 50 GPa. The full potential linearized-augmented-planewave method was used with both the local-density and general-gradient approximations. The correct phase ordering has been found, with lattice parameters and bulk moduli in good agreement with experimental data. The GGA method shows excellent agreement overall while the LDA results show larger discrepancies. The calculated strain energies for the fcc and bcc structures demonstrate the respective stable and unstable configurations at ambient conditions. The calculated superconductivity properties under pressure for the fcc structure are also found to agree well with measurements. Both LDA and GGA, with minor differences, reproduce well the experimental results for Tc.

Transport properties of bilayer graphene due to charged impurity scattering: Temperature-dependent screening and substrate effects

NASA Astrophysics Data System (ADS)

Linh, Dang Khanh; Khanh, Nguyen Quoc

2018-03-01

We calculate the zero-temperature conductivity of bilayer graphene (BLG) impacted by Coulomb impurity scattering using four different screening models: unscreened, Thomas-Fermi (TF), overscreened and random phase approximation (RPA). We also calculate the conductivity and thermal conductance of BLG using TF, zero- and finite-temperature RPA screening functions. We find large differences between the results of the models and show that TF and finite-temperature RPA give similar results for diffusion thermopower Sd. Using the finite-temperature RPA, we calculate temperature and density dependence of Sd in BLG on SiO2, HfO2 substrates and suspended BLG for different values of interlayer distance c and distance between the first layer and the substrate d.

Phase separation in living micellar networks

NASA Astrophysics Data System (ADS)

Cristobal, G.; Rouch, J.; Curély, J.; Panizza, P.

We present a lattice model based on two n→0 spin vectors, capable of treating the thermodynamics of living networks in micellar solutions at any surfactant concentration. We establish an isomorphism between the coupling constants in the two spin vector Hamiltonian and the surfactant energies involved in the micellar situation. Solving this Hamiltonian in the mean-field approximation allows one to calculate osmotic pressure, aggregation number, free end and cross-link densities at any surfactant concentration. We derive a phase diagram, including changes in topology such as the transition between spheres and rods and between saturated and unsaturated networks. A phase separation can be found between a saturated network and a dilute solution composed of long flexible micelles or a saturated network and a solution of spherical micelles.

Constraint on the potassium content for the superconductivity of potassium-intercalated phenanthrene.

PubMed

Huang, Qiao-Wei; Zhong, Guo-Hua; Zhang, Jiang; Zhao, Xiao-Miao; Zhang, Chao; Lin, Hai-Qing; Chen, Xiao-Jia

2014-03-21

Raman-scattering measurements were performed on K(x)phenanthrene (0 ⩽ x ⩽ 6.0) at room temperature. Three phases (x = 3.0, 3.5, and 4.0) are identified based on the obtained Raman spectra. Only the K3phenanthrene phase is found to exhibit the superconducting transition at 5 K. The C-C stretching modes are observed to broaden and become disordered in K(x)phenanthrene with x = 2.0, 2.5, 6.0, indicating some molecular disorder in the metal intercalation process. This disorder is expected to influence the nonmetallic nature of these materials. The absence of metallic character in these nonsuperconducting phases is found from the calculated electronic structures based on the local density approximation.

Computing thermal Wigner densities with the phase integration method

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

Beutier, J.; Borgis, D.; Vuilleumier, R.

2014-08-28

We discuss how the Phase Integration Method (PIM), recently developed to compute symmetrized time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011)], can be adapted to sampling/generating the thermal Wigner density, a key ingredient, for example, in many approximate schemes for simulating quantum time dependent properties. PIM combines a path integral representation of the density with a cumulant expansion to represent the Wigner function in a form calculable via existing Monte Carlo algorithms for sampling noisy probability densities. The method is able to capture highly non-classical effects such as correlation among the momenta andmore » coordinates parts of the density, or correlations among the momenta themselves. By using alternatives to cumulants, it can also indicate the presence of negative parts of the Wigner density. Both properties are demonstrated by comparing PIM results to those of reference quantum calculations on a set of model problems.« less

Computing thermal Wigner densities with the phase integration method.

PubMed

Beutier, J; Borgis, D; Vuilleumier, R; Bonella, S

2014-08-28

We discuss how the Phase Integration Method (PIM), recently developed to compute symmetrized time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011)], can be adapted to sampling/generating the thermal Wigner density, a key ingredient, for example, in many approximate schemes for simulating quantum time dependent properties. PIM combines a path integral representation of the density with a cumulant expansion to represent the Wigner function in a form calculable via existing Monte Carlo algorithms for sampling noisy probability densities. The method is able to capture highly non-classical effects such as correlation among the momenta and coordinates parts of the density, or correlations among the momenta themselves. By using alternatives to cumulants, it can also indicate the presence of negative parts of the Wigner density. Both properties are demonstrated by comparing PIM results to those of reference quantum calculations on a set of model problems.

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

Anastasiou, Charalampos; Duhr, Claude; Dulat, Falko

We present methods to compute higher orders in the threshold expansion for the one-loop production of a Higgs boson in association with two partons at hadron colliders. This process contributes to the N 3LO Higgs production cross section beyond the soft-virtual approximation. We use reverse unitarity to expand the phase-space integrals in the small kinematic parameters and to reduce the coefficients of the expansion to a small set of master integrals. We describe two methods for the calculation of the master integrals. The first was introduced for the calculation of the soft triple-real radiation relevant to N 3LO Higgs production.more » The second uses a particular factorization of the three body phase-space measure and the knowledge of the scaling properties of the integral itself. Our result is presented as a Laurent expansion in the dimensional regulator, although some of the master integrals are computed to all orders in this parameter.« less

Landau free energy for a bcc-hcp reconstructive phase transformation

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

Sanati, Mahdi; Saxena, A.; Lookman, T.

We study the bcc-hcp phase transition in Ti and Zr with the use of first-principles calculations. We have determined the complete energy surface from the bcc to hcp structure. The results are used to find an appropriate Landau free energy density for describing this transformation. The proposed Landau free energy density has two relevant order parameters: shear and shuffle. Through first-principles calculations, we show that the bcc structure is unstable with respect to the shuffle of atoms (TA{sub 1} N-point phonon) rather than the shear. Therefore, we reduce the two order parameter Landau free energy to an effective one ordermore » parameter (shuffle) potential, which is a reasonable approximation. In general, the effective Landau free energy is a triple-well potential. From the phonon dispersion data and the change in entropy at the transition temperature we find the free energy coefficients for Ti and Zr.« less

Point Charges Optimally Placed to Represent the Multipole Expansion of Charge Distributions

PubMed Central

Onufriev, Alexey V.

2013-01-01

We propose an approach for approximating electrostatic charge distributions with a small number of point charges to optimally represent the original charge distribution. By construction, the proposed optimal point charge approximation (OPCA) retains many of the useful properties of point multipole expansion, including the same far-field asymptotic behavior of the approximate potential. A general framework for numerically computing OPCA, for any given number of approximating charges, is described. We then derive a 2-charge practical point charge approximation, PPCA, which approximates the 2-charge OPCA via closed form analytical expressions, and test the PPCA on a set of charge distributions relevant to biomolecular modeling. We measure the accuracy of the new approximations as the RMS error in the electrostatic potential relative to that produced by the original charge distribution, at a distance the extent of the charge distribution–the mid-field. The error for the 2-charge PPCA is found to be on average 23% smaller than that of optimally placed point dipole approximation, and comparable to that of the point quadrupole approximation. The standard deviation in RMS error for the 2-charge PPCA is 53% lower than that of the optimal point dipole approximation, and comparable to that of the point quadrupole approximation. We also calculate the 3-charge OPCA for representing the gas phase quantum mechanical charge distribution of a water molecule. The electrostatic potential calculated by the 3-charge OPCA for water, in the mid-field (2.8 Å from the oxygen atom), is on average 33.3% more accurate than the potential due to the point multipole expansion up to the octupole order. Compared to a 3 point charge approximation in which the charges are placed on the atom centers, the 3-charge OPCA is seven times more accurate, by RMS error. The maximum error at the oxygen-Na distance (2.23 Å ) is half that of the point multipole expansion up to the octupole order. PMID:23861790

Exploring the high-pressure behavior of the three known polymorphs of BiPO{sub 4}: Discovery of a new polymorph

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

Errandonea, D., E-mail: daniel.errandonea@uv.es; García-Domene, B.; Gomis, O.

We have studied the structural behavior of bismuth phosphate under compression. We performed x-ray powder diffraction measurements up to 31.5 GPa and ab initio calculations. Experiments were carried out on different polymorphs: trigonal (phase I) and monoclinic (phases II and III). Phases I and III, at low pressure (P < 0.2–0.8 GPa), transform into phase II, which has a monazite-type structure. At room temperature, this polymorph is stable up to 31.5 GPa. Calculations support these findings and predict the occurrence of an additional transition from the monoclinic monazite-type to a tetragonal scheelite-type structure (phase IV). This transition was experimentally found after the simultaneous applicationmore » of pressure (28 GPa) and temperature (1500 K), suggesting that at room temperature the transition might by hindered by kinetic barriers. Calculations also predict an additional phase transition at 52 GPa, which exceeds the maximum pressure achieved in the experiments. This transition is from phase IV to an orthorhombic barite-type structure (phase V). We also studied the axial and bulk compressibility of BiPO{sub 4}. Room-temperature pressure-volume equations of state are reported. BiPO{sub 4} was found to be more compressible than isomorphic rare-earth phosphates. The discovered phase IV was determined to be the less compressible polymorph of BiPO{sub 4}. On the other hand, the theoretically predicted phase V has a bulk modulus comparable with that of monazite-type BiPO{sub 4}. Finally, the isothermal compressibility tensor for the monazite-type structure is reported at 2.4 GPa showing that the direction of maximum compressibility is in the (0 1 0) plane at approximately 15° (21°) to the a axis for the case of our experimental (theoretical) study.« less

Electron band structure of the high pressure cubic phase of AlH3

NASA Astrophysics Data System (ADS)

Shi, Hongliang; Zarifi, Niliffar; Yim, Wai-Leung; Tse, J. S.

2012-07-01

The electronic band structure of the cubic Pm3n phase of AlH3 stable above 100 GPa is examined with semi-local, Tran-Blaha modified Becke-Johnson local density approximation (TB-mBJLDA), screened hybrid density functionals and GW methods. The shift of the conduction band to higher energy with increasing pressure is predicted by all methods. However, there are significant differences in detail band structure. In the pressure range from 90 to160 GPa, semi-local, hybrid functional and TB-mBJLDA calculations predicted that AlH3 is a poor metal. In comparison, GW calculations show a gap opening at 160 GPa and AlH3 becomes a small gap semi-conductor. From the trends of the calculated band shifts, it can be concluded that the favourable conditions leading to the nesting of Fermi surfaces predicted by semi-local calculation have disappeared if the exchange term is included. The results highlight the importance of the correction to the exchange energy on the band structure of hydrogen dominant dense metal hydrides at high pressure hydrides and may help to rationalize the absence of superconductivity in AlH3 from experimental measurements.

Liquid gallium-lead mixture phase diagram, surface tension near the critical mixing point, and prewetting transition.

PubMed

Osman, S M; Grosdidier, B; Ali, I; Abdellah, A Ben

2013-06-01

Quite recently, we reported a semianalytical equation of state (EOS) for the Ga-Pb alloy [Phys. Rev. B 78, 024205 (2008)], which was based on the first-order perturbation theory of fluid mixtures, within the simplified random phase approximation, in conjunction with the Grosdidier et al. model pair potentials for Ga-Ga and Pb-Pb with a suitable nonadditive pair potential between Ga-Pb unlike pairs. In the present work, we employ the present EOS to calculate the Ga-Pb phase diagram along the immiscibility gap region. The accuracy of the EOS is tested by consulting the empirical binodal curve. A statistical-mechanical-based theory for the surface tension is employed to obtain an analytical expression for the alloy surface tension. We calculated the surface tension along the bimodal curve and at extreme conditions of temperatures and pressures. The surface tension exhibits reasonably well the prewetting transition of Pb atoms at the surface of the Ga-rich liquid alloy and could qualitatively explain the prewetting phenomena occurring in the Ga-rich side of the phase diagram. The predicted prewetting line and wetting temperature qualitatively agree with the empirical measurements.

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

NASA Astrophysics Data System (ADS)

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

2011-03-01

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

Studies on solar hard X-Rays and gamma-rays: Compton backscatter, anisotropy, polarization and evidence for two phases of acceleration. Ph.D. Thesis - Maryland Univ.

NASA Technical Reports Server (NTRS)

Bai, T.

1977-01-01

Observations of solar X-rays and gamma-rays from large flares show that the hard X-ray spectrum extends into the gamma ray region, where a flattening in the spectrum of the continuum emission is observed above about 1 MeV. This emission is believed to be due to bremsstrahlung. In addition to electron-proton collisions, at energies greater than approximately 500 keV, bremsstrahlung due to electron-electron collisions becomes significant. Bremsstrahlung production was calculated for a variety of electron spectra extending from the nonrelativistic region to relativistic energies and electron-electron bremsstrahlung is taken into account. By comparing these calculations with data, it is shown that the flattening in the spectrum of the continuum emission can be best explained by an electron spectrum consisting of two distinctive components. This evidence, together with information on the X-ray and gamma ray time profiles, implied the existence of two phases of acceleration. The first phase accelerates electrons mainly up to about several hundred keV; the second phase accelerates a small fraction of the electrons accelerated in the first phase to relativistic energies and accelerates protons to tens and hundreds of MeV.

Reassessment of structure of smectic phases: Nano-segregation in smectic E phase in 4-n-alkyl-4'-isothiocyanato-1,1'-biphenyls

NASA Astrophysics Data System (ADS)

Saito, Kazuya; Miyazawa, Takahito; Fujiwara, Akio; Hishida, Mafumi; Saitoh, Hideki; Massalska-Arodź, Maria; Yamamura, Yasuhisa

2013-09-01

Based on new diffraction data from aligned samples of smectic E (SmE) phase of 4-n-alkyl-4'-isothiocyanato-1,1'-biphenyls, systematics against the alkyl chain length n is analyzed. In order to perform the analysis, the molecular form factor approximated by a box-shaped distribution is calculated while taking the rounding of the distribution at corners into account. The analysis clearly shows the nano-segregated layered structure, which does not fit to the traditional structural view of SmE phase but does fit to the model the present authors proposed recently. Some implications of this conclusion are discussed in relation to the importance of the molten state of alkyl chains in most of real mesogens revealed previously through thermodynamic analyses.

Carrier-Envelope Phase Effects in Plasma-Based Electron Acceleration with Few-Cycle Laser Pulses

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

Nerush, E. N.; Kostyukov, I. Yu.

2009-07-17

Carrier-envelope phase effects during the interaction of relativistically intense few-cycle laser pulses with a plasma are studied in the 'bubble' regime when an electron cavity (bubble) is formed behind the pulse. We show that for few-cycle laser pulses the cavity shape becomes asymmetric and depends strongly on the carrier-envelope phase. The carrier-envelope phase varies when the laser pulse propagates in plasma, which causes transverse oscillations of the cavity. Furthermore, the beam of electrons trapped by the cavity becomes modulated in the polarization plane. To describe these effects we derive an analytical model extended beyond the ponderomotive approximation. The degree ofmore » plasma cavity asymmetry as a function of the laser-plasma parameters is calculated. The obtained results are verified by particle-in-cell simulations.« less

Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method.

PubMed

Graf, Daniel; Beuerle, Matthias; Schurkus, Henry F; Luenser, Arne; Savasci, Gökcen; Ochsenfeld, Christian

2018-05-08

An efficient algorithm for calculating the random phase approximation (RPA) correlation energy is presented that is as accurate as the canonical molecular orbital resolution-of-the-identity RPA (RI-RPA) with the important advantage of an effective linear-scaling behavior (instead of quartic) for large systems due to a formulation in the local atomic orbital space. The high accuracy is achieved by utilizing optimized minimax integration schemes and the local Coulomb metric attenuated by the complementary error function for the RI approximation. The memory bottleneck of former atomic orbital (AO)-RI-RPA implementations ( Schurkus, H. F.; Ochsenfeld, C. J. Chem. Phys. 2016 , 144 , 031101 and Luenser, A.; Schurkus, H. F.; Ochsenfeld, C. J. Chem. Theory Comput. 2017 , 13 , 1647 - 1655 ) is addressed by precontraction of the large 3-center integral matrix with the Cholesky factors of the ground state density reducing the memory requirements of that matrix by a factor of [Formula: see text]. Furthermore, we present a parallel implementation of our method, which not only leads to faster RPA correlation energy calculations but also to a scalable decrease in memory requirements, opening the door for investigations of large molecules even on small- to medium-sized computing clusters. Although it is known that AO methods are highly efficient for extended systems, where sparsity allows for reaching the linear-scaling regime, we show that our work also extends the applicability when considering highly delocalized systems for which no linear scaling can be achieved. As an example, the interlayer distance of two covalent organic framework pore fragments (comprising 384 atoms in total) is analyzed.

Quantum dynamics in phase space: Moyal trajectories 2

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

Braunss, G.

Continuing a previous paper [G. Braunss, J. Phys. A: Math. Theor. 43, 025302 (2010)] where we had calculated Planck-Constant-Over-Two-Pi {sup 2}-approximations of quantum phase space viz. Moyal trajectories of examples with one and two degrees of freedom, we present in this paper the calculation of Planck-Constant-Over-Two-Pi {sup 2}-approximations for four examples: a two-dimensional Toda chain, the radially symmetric Schwarzschild field, and two examples with three degrees of freedom, the latter being the nonrelativistic spherically Coulomb potential and the relativistic cylinder symmetrical Coulomb potential with a magnetic field H. We show in particular that an Planck-Constant-Over-Two-Pi {sup 2}-approximation of the nonrelativisticmore » Coulomb field has no singularity at the origin (r= 0) whereas the classical trajectories are singular at r= 0. In the third example, we show in particular that for an arbitrary function {gamma}(H, z) the expression {beta}{identical_to}p{sub z}+{gamma}(H, z) is classically ( Planck-Constant-Over-Two-Pi = 0) a constant of motion, whereas for Planck-Constant-Over-Two-Pi {ne} 0 this holds only if {gamma}(H, z) is an arbitrary polynomial of second order in z. This statement is shown to extend correspondingly to a cylinder symmetrical Schwarzschild field with a magnetic field. We exhibit in detail a number of properties of the radially symmetric Schwarzschild field. We exhibit finally the problems of the nonintegrable Henon-Heiles Hamiltonian and give a short review of the regular Hilbert space representation of Moyal operators.« less

Phase diagram of an extended Agassi model

NASA Astrophysics Data System (ADS)

García-Ramos, J. E.; Dukelsky, J.; Pérez-Fernández, P.; Arias, J. M.

2018-05-01

Background: The Agassi model [D. Agassi, Nucl. Phys. A 116, 49 (1968), 10.1016/0375-9474(68)90482-X] is an extension of the Lipkin-Meshkov-Glick (LMG) model [H. J. Lipkin, N. Meshkov, and A. J. Glick, Nucl. Phys. 62, 188 (1965), 10.1016/0029-5582(65)90862-X] that incorporates the pairing interaction. It is a schematic model that describes the interplay between particle-hole and pair correlations. It was proposed in the 1960s by D. Agassi as a model to simulate the properties of the quadrupole plus pairing model. Purpose: The aim of this work is to extend a previous study by Davis and Heiss [J. Phys. G: Nucl. Phys. 12, 805 (1986), 10.1088/0305-4616/12/9/006] generalizing the Agassi model and analyze in detail the phase diagram of the model as well as the different regions with coexistence of several phases. Method: We solve the model Hamiltonian through the Hartree-Fock-Bogoliubov (HFB) approximation, introducing two variational parameters that play the role of order parameters. We also compare the HFB calculations with the exact ones. Results: We obtain the phase diagram of the model and classify the order of the different quantum phase transitions appearing in the diagram. The phase diagram presents broad regions where several phases, up to three, coexist. Moreover, there is also a line and a point where four and five phases are degenerated, respectively. Conclusions: The phase diagram of the extended Agassi model presents a rich variety of phases. Phase coexistence is present in extended areas of the parameter space. The model could be an important tool for benchmarking novel many-body approximations.

Average-atom treatment of relaxation time in x-ray Thomson scattering from warm dense matter.

PubMed

Johnson, W R; Nilsen, J

2016-03-01

The influence of finite relaxation times on Thomson scattering from warm dense plasmas is examined within the framework of the average-atom approximation. Presently most calculations use the collision-free Lindhard dielectric function to evaluate the free-electron contribution to the Thomson cross section. In this work, we use the Mermin dielectric function, which includes relaxation time explicitly. The relaxation time is evaluated by treating the average atom as an impurity in a uniform electron gas and depends critically on the transport cross section. The calculated relaxation rates agree well with values inferred from the Ziman formula for the static conductivity and also with rates inferred from a fit to the frequency-dependent conductivity. Transport cross sections determined by the phase-shift analysis in the average-atom potential are compared with those evaluated in the commonly used Born approximation. The Born approximation converges to the exact cross sections at high energies; however, differences that occur at low energies lead to corresponding differences in relaxation rates. The relative importance of including relaxation time when modeling x-ray Thomson scattering spectra is examined by comparing calculations of the free-electron dynamic structure function for Thomson scattering using Lindhard and Mermin dielectric functions. Applications are given to warm dense Be plasmas, with temperatures ranging from 2 to 32 eV and densities ranging from 2 to 64 g/cc.

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

Johnson, W. R.; Nilsen, J.

Here, the influence of finite relaxation times on Thomson scattering from warm dense plasmas is examined within the framework of the average-atom approximation. Presently most calculations use the collision-free Lindhard dielectric function to evaluate the free-electron contribution to the Thomson cross section. In this work, we use the Mermin dielectric function, which includes relaxation time explicitly. The relaxation time is evaluated by treating the average atom as an impurity in a uniform electron gas and depends critically on the transport cross section. The calculated relaxation rates agree well with values inferred from the Ziman formula for the static conductivity andmore » also with rates inferred from a fit to the frequency-dependent conductivity. Transport cross sections determined by the phase-shift analysis in the average-atom potential are compared with those evaluated in the commonly used Born approximation. The Born approximation converges to the exact cross sections at high energies; however, differences that occur at low energies lead to corresponding differences in relaxation rates. The relative importance of including relaxation time when modeling x-ray Thomson scattering spectra is examined by comparing calculations of the free-electron dynamic structure function for Thomson scattering using Lindhard and Mermin dielectric functions. Applications are given to warm dense Be plasmas, with temperatures ranging from 2 to 32 eV and densities ranging from 2 to 64 g/cc.« less

Average-atom treatment of relaxation time in x-ray Thomson scattering from warm dense matter

DOE PAGES

Johnson, W. R.; Nilsen, J.

2016-03-14

Here, the influence of finite relaxation times on Thomson scattering from warm dense plasmas is examined within the framework of the average-atom approximation. Presently most calculations use the collision-free Lindhard dielectric function to evaluate the free-electron contribution to the Thomson cross section. In this work, we use the Mermin dielectric function, which includes relaxation time explicitly. The relaxation time is evaluated by treating the average atom as an impurity in a uniform electron gas and depends critically on the transport cross section. The calculated relaxation rates agree well with values inferred from the Ziman formula for the static conductivity andmore » also with rates inferred from a fit to the frequency-dependent conductivity. Transport cross sections determined by the phase-shift analysis in the average-atom potential are compared with those evaluated in the commonly used Born approximation. The Born approximation converges to the exact cross sections at high energies; however, differences that occur at low energies lead to corresponding differences in relaxation rates. The relative importance of including relaxation time when modeling x-ray Thomson scattering spectra is examined by comparing calculations of the free-electron dynamic structure function for Thomson scattering using Lindhard and Mermin dielectric functions. Applications are given to warm dense Be plasmas, with temperatures ranging from 2 to 32 eV and densities ranging from 2 to 64 g/cc.« less

First-Principles calculations of Piezoelectricity and Polarization Rotation in Pb(Zr_0.5Ti_0.5)O_3

NASA Astrophysics Data System (ADS)

Wu, Zhigang; Krakauer, Henry

2002-03-01

Recent experimental and theoretical work [1-3] indicates that polarization rotation via a monoclinic phase at the morphotropic phase boundary in PZT [1-3] is responsible for its large piezoelectric response. We investigate this using the first-principles LAPW+LO method within the local density functional approximation. Calculated internal coordinates of monoclinic PZT(50/50) are in good agreement with PZT(52/48) experimental data [4]. Bulk spontaneous polarization and piezoelectric stress tensor elements of chemically ordered PbZr_1/2Ti_1/2O3 (PZT 50/50) are determined from relaxed ground-state Berry's phase calculations while constraining the symmetry to monoclinic Cm. Large piezoelectric response is found as the polarization rotates within the Cm mirror plane. These first-principles results show that polarization rotation can explain the large measured piezoelectric constants in ceramic PZT. * Supported by ONR. [1] H. Fu and Cohen, Nature 403, 281 (2000). [2] B. Noheda, D.E. Cox, G. Shirane, S-E. Park, L.E. Cross and Z. Zhong Phys. Rev. Lett. 86, 3891 (2001). [3] L. Bellaiche, A. Garcia and D. Vanderbilt, Phys. Rev. Lett. 84, 5427 (2000). [4] B. Noheda, J.A. Gonzalo, L.E. Cross, R. Guo, S.-E. Park, D.E. Cox and G. Shirane, Phys. Rev. B 61, 8687 (2000).

Natural convection during heat energy accumulation by substances that change their state of aggregation

NASA Astrophysics Data System (ADS)

Chukaev, A. G.; Kuks, A. M.

Heat transfer calculations are presented for a heat accumulator using the melting heat of a substance which changes its state of aggregation. It is shown that the approach adopted here makes it possible to evaluate the efficiency of using heat-storage materials in the pipe-tank system. The calculations, which allow for the effect of free convection in the liquid phase, have been made using the Boussinesq approximation. Results of a numerical experiment for NaNO3 salt show that the effect of natural convection on heat transfer is significant and that the heat flux to the material decreases as heat accumulates.

Natural convection during heat accumulation by substances with change of aggregate state

NASA Astrophysics Data System (ADS)

Chukayev, A. G.; Kuks, A. M.

1985-03-01

Heat transfer calculations are presented for a heat accumulator using the melting heat of a substance which changes its state of aggregation. It is shown that the approach adopted here makes it possible to evaluate the efficiency of using heat-storage materials in the pipe-tank system. The calculations, which allow for the effect of free convection in the liquid phase, have been made using the Boussinesq approximation. Results of a numerical experiment for NaNO3 salt show that the effect of natural convection on heat transfer is significant and that the heat flux to the material decreases as heat accumulates.

Fluorescence quenching near small metal nanoparticles.

PubMed

Pustovit, V N; Shahbazyan, T V

2012-05-28

We develop a microscopic model for fluorescence of a molecule (or semiconductor quantum dot) near a small metal nanoparticle. When a molecule is situated close to metal surface, its fluorescence is quenched due to energy transfer to the metal. We perform quantum-mechanical calculations of energy transfer rates for nanometer-sized Au nanoparticles and find that nonlocal and quantum-size effects significantly enhance dissipation in metal as compared to those predicted by semiclassical electromagnetic models. However, the dependence of transfer rates on molecule's distance to metal nanoparticle surface, d, is significantly weaker than the d(-4) behavior for flat metal surface with a sharp boundary predicted by previous calculations within random phase approximation.

Quantum currents and pair correlation of electrons in a chain of localized dots

NASA Astrophysics Data System (ADS)

Morawetz, Klaus

2017-03-01

The quantum transport of electrons in a wire of localized dots by hopping, interaction and dissipation is calculated and a representation by an equivalent RCL circuit is found. The exact solution for the electric-field induced currents allows to discuss the role of virtual currents to decay initial correlations and Bloch oscillations. The dynamical response function in random phase approximation (RPA) is calculated analytically with the help of which the static structure function and pair correlation function are determined. The pair correlation function contains a form factor from the Brillouin zone and a structure factor caused by the localized dots in the wire.

Critical slowing down in driven-dissipative Bose-Hubbard lattices

NASA Astrophysics Data System (ADS)

Vicentini, Filippo; Minganti, Fabrizio; Rota, Riccardo; Orso, Giuliano; Ciuti, Cristiano

2018-01-01

We explore theoretically the dynamical properties of a first-order dissipative phase transition in coherently driven Bose-Hubbard systems, describing, e.g., lattices of coupled nonlinear optical cavities. Via stochastic trajectory calculations based on the truncated Wigner approximation, we investigate the dynamical behavior as a function of system size for one-dimensional (1D) and 2D square lattices in the regime where mean-field theory predicts nonlinear bistability. We show that a critical slowing down emerges for increasing number of sites in 2D square lattices, while it is absent in 1D arrays. We characterize the peculiar properties of the collective phases in the critical region.

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

NASA Astrophysics Data System (ADS)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

Electronic structure and exchange interactions in diluted semimagnetic semiconductors (Zn,Co)Se and (Zn,Mn)Se

NASA Astrophysics Data System (ADS)

Mašek, J.

1991-05-01

A comparative study of the electronic structure of (Zn,Co)Se and (Zn,Mn)Se is done by using a tight-binding version of the coherent potential approximation. The densities of states, relevant for a photoemission experiment, are calculated for a magnetically disordered phase. The exchange constant Jpd is obtained from the splitting of the valence band top in the ferromagnetic phase of the mixed crystal; Jdd is estimated from the energy of a spin reversal. We explain the large exchange constant in the Co-based systems as a result of efficient hybridization of the d-states with the valence band.

Location of the Green Canyon (Offshore Southern Louisiana) Seismic Event of February 10, 2006

USGS Publications Warehouse

Dewey, James W.; Dellinger, Joseph A.

2008-01-01

We calculated an epicenter for the Offshore Southern Louisiana seismic event of February 10, 2006 (the 'Green Canyon event') that was adopted as the preferred epicenter for the event by the USGS/NEIC. The event is held at a focal depth of 5 km; the focal depth could not be reliably calculated but was most likely between 1 km and 15 km beneath sea level. The epicenter was calculated with a radially symmetric global Earth model similar to that routinely used at the USGS/NEIC for all earthquakes worldwide. The location was calculated using P-waves recorded by seismographic stations from which the USGS/NEIC routinely obtains seismological data, plus data from two seismic exploration arrays, the Atlantis ocean-bottom node array, operated by BP in partnership with BHP Billiton Limited, and the CGG Green Canyon phase VIII multi-client towed-streamer survey. The preferred epicenter is approximately 26 km north of an epicenter earlier published by the USGS/NEIC, which was obtained without benefit of the seismic exploration arrays. We estimate that the preferred epicenter is accurate to within 15 km. We selected the preferred epicenter from a suite of trial calculations that attempted to fit arrival times of seismic energy associated with the Green Canyon event and that explored the effect of errors in the velocity model used to calculate the preferred epicenter. The various trials were helpful in confirming the approximate correctness of the preferred epicenter and in assessing the accuracy of the preferred epicenter, but none of the trial calculations, including that of the preferred epicenter, was able to reconcile arrival-time observations and assumed velocity model as well as is typical for the vast majority of earthquakes in and near the continental United States. We believe that remaining misfits between the preferred solution and the observations reflect errors in interpreted arrival times of emergent seismic phases that are due partly to a temporally extended source-time function and partly to failure of our travel-time model to account for the extremely complicated velocity structure of the sedimentary section in which the event occurred.

Resonant tidal excitation of oscillation modes in merging binary neutron stars: Inertial-gravity modes

NASA Astrophysics Data System (ADS)

Xu, Wenrui; Lai, Dong

2017-10-01

In coalescing neutron star (NS) binaries, tidal force can resonantly excite low-frequency (≲500 Hz ) oscillation modes in the NS, transferring energy between the orbit and the NS. This resonant tide can induce phase shift in the gravitational waveforms, and potentially provide a new window of studying NS interior using gravitational waves. Previous works have considered tidal excitations of pure g-modes (due to stable stratification of the star) and pure inertial modes (due to Coriolis force), with the rotational effect treated in an approximate manner. However, for realistic NSs, the buoyancy and rotational effects can be comparable, giving rise to mixed inertial-gravity modes. We develop a nonperturbative numerical spectral code to compute the frequencies and tidal coupling coefficients of these modes. We then calculate the phase shift in the gravitational waveform due to each resonance during binary inspiral. Given the uncertainties in the NS equation of state and stratification property, we adopt polytropic NS models with a parametrized stratification. We derive relevant scaling relations and survey how the phase shift depends on various properties of the NS. We find that for canonical NSs (with mass M =1.4 M⊙ and radius R =10 km ) and modest rotation rates (≲300 Hz ), the gravitational wave phase shift due to a resonance is generally less than 0.01 radian. But the phase shift is a strong function of R and M , and can reach a radian or more for low-mass NSs with larger radii (R ≳15 km ). Significant phase shift can also be produced when the combination of stratification and rotation gives rise to a very low frequency (≲20 Hz in the inertial frame) modified g-mode. As a by-product of our precise calculation of oscillation modes in rotating NSs, we find that some inertial modes can be strongly affected by stratification; we also find that the m =1 r -mode, previously identified to have a small but finite inertial-frame frequency based on the Cowling approximation, in fact has essentially zero frequency, and therefore cannot be excited during the inspiral phase of NS binaries.

Thermodynamic description of multicomponent nickel-base superalloys containing aluminum, chromium, ruthenium and platinum: A computational thermodynamic approach coupled with experiments

NASA Astrophysics Data System (ADS)

Zhu, Jun

Ru and Pt are candidate additional component for improving the high temperature properties of Ni-base superalloys. A thermodynamic description of the Ni-Al-Cr-Ru-Pt system, serving as an essential knowledge base for better alloy design and processing control, was developed in the present study by means of thermodynamic modeling coupled with experimental investigations of phase equilibria. To deal with the order/disorder transition occurring in the Ni-base superalloys, a physical sound model, Cluster/Site Approximation (CSA) was used to describe the fcc phases. The CSA offers computational advantages, without loss of accuracy, over the Cluster Variation Method (CVM) in the calculation of multicomponent phase diagrams. It has been successfully applied to fcc phases in calculating technologically important Ni-Al-Cr phase diagrams. Our effort in this study focused on the two key ternary systems: Ni-Al-Ru and Ni-Al-Pt. The CSA calculated Ni-Al-Ru ternary phase diagrams are in good agreement with the experimental results in the literature and from the current study. A thermodynamic description of quaternary Ni-Al-Cr-Ru was obtained based on the descriptions of the lower order systems and the calculated results agree with experimental data available in literature and in the current study. The Ni-Al-Pt system was thermodynamically modeled based on the limited experimental data available in the literature and obtained from the current study. With the help of the preliminary description, a number of alloy compositions were selected for further investigation. The information obtained was used to improve the current modeling. A thermodynamic description of the Ni-Al-Cr-Pt quaternary was then obtained via extrapolation from its constituent lower order systems. The thermodynamic description for Ni-base superalloy containing Al, Cr, Ru and Pt was obtained via extrapolation. It is believed to be reliable and useful to guide the alloy design and further experimental investigation.

Large-scale deformed quasiparticle random-phase approximation calculations of the γ -ray strength function using the Gogny force

NASA Astrophysics Data System (ADS)

Martini, M.; Péru, S.; Hilaire, S.; Goriely, S.; Lechaftois, F.

2016-07-01

Valuable theoretical predictions of nuclear dipole excitations in the whole chart are of great interest for different nuclear applications, including in particular nuclear astrophysics. Here we present large-scale calculations of the E 1 γ -ray strength function obtained in the framework of the axially symmetric deformed quasiparticle random-phase approximation based on the finite-range Gogny force. This approach is applied to even-even nuclei, the strength function for odd nuclei being derived by interpolation. The convergence with respect to the adopted number of harmonic oscillator shells and the cutoff energy introduced in the 2-quasiparticle (2 -q p ) excitation space is analyzed. The calculations performed with two different Gogny interactions, namely D1S and D1M, are compared. A systematic energy shift of the E 1 strength is found for D1M relative to D1S, leading to a lower energy centroid and a smaller energy-weighted sum rule for D1M. When comparing with experimental photoabsorption data, the Gogny-QRPA predictions are found to overestimate the giant dipole energy by typically ˜2 MeV. Despite the microscopic nature of our self-consistent Hartree-Fock-Bogoliubov plus QRPA calculation, some phenomenological corrections need to be included to take into account the effects beyond the standard 2 -q p QRPA excitations and the coupling between the single-particle and low-lying collective phonon degrees of freedom. For this purpose, three prescriptions of folding procedure are considered and adjusted to reproduce experimental photoabsorption data at best. All of them are shown to lead to somewhat similar predictions of the E 1 strength, both at low energies and for exotic neutron-rich nuclei. Predictions of γ -ray strength functions and Maxwellian-averaged neutron capture rates for the whole Sn isotopic chain are also discussed and compared with previous theoretical calculations.

High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects

NASA Astrophysics Data System (ADS)

Bianco, Raffaello; Errea, Ion; Calandra, Matteo; Mauri, Francesco

2018-06-01

We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure I m 3 ¯m and R 3 m phases by first-principles density-functional-theory calculations. On lowering pressure, the rhombohedral transition I m 3 ¯m →R 3 m is expected, with hydrogen-bond desymmetrization and occurrence of trigonal lattice distortion. With both Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) exchange-correlation functional, in hydrostatic conditions we find that, contrary to what is suggested in some recent experiments, if the rhombohedral distortion exists it affects mainly the hydrogen bonds, whereas the resulting cell distortion is minimal. We estimate that the occurrence of a stress anisotropy of approximately 10 % could explain this discrepancy. Assuming hydrostatic conditions, we calculate the critical pressure at which the rhombohedral transition occurs. Quantum and anharmonic effects, which are relevant in this system, are included at nonperturbative level with the stochastic self-consistent harmonic approximation. Within this approach, we determine the transition pressure by calculating the free-energy Hessian, a method that allows to estimate the critical pressure with much higher precision (and much lower computational cost) compared with the free-energy "finite-difference" approach previously used. Using PBE and BLYP, we find that quantum anharmonic effects are responsible for a strong reduction of the critical pressure with respect to the one obtained with the classical harmonic approach. Interestingly, for the two functionals, even if the transition pressures at classical harmonic level differ by 83 GPa, the transition pressures including quantum anharmonic effects differ only by 23 GPa. Moreover, we observe a prominent isotope effect, as we estimate higher transition pressure for D3S than for H3S . Finally, within the stochastic self-consistent harmonic approximation, with PBE we calculate the anharmonic phonon spectral functions in the I m 3 ¯m phase. The strong anharmonicity of the system is confirmed by the occurrence of very large anharmonic broadenings leading to complex non-Lorentzian line shapes. Generally, for the high-energy hydrogen bond-stretching modes, the anharmonic phonon broadening is of the same magnitude of the electron-phonon one. However, for the vibrational spectra at zone center, accessible, e.g., by infrared spectroscopy, the broadenings are very small (linewidth at most around 2 meV) and anharmonic phonon quasiparticles are well defined.

Measurement of the interference structure function R{sub LT} for the {sup 12}C(e,e{sup {prime}}p) reaction in the quasielastic region

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

Holtrop, M.; Jordan, D.; McIlvain, T.

1998-12-01

The coincidence cross section and the interference structure function, R{sub LT}, were measured for the {sup 12}C(e,e{sup {prime}}p)thinsp{sup 11}B reaction at quasielastic kinematics and central momentum transfer of {vert_bar}{rvec q}{vert_bar}=400thinspMeV/c. The measurement was at an opening angle of {theta}{sub pq}=11{degree}, covering a range in missing energy of E{sub m}=0 to 65 MeV. The R{sub LT} structure function is found to be consistent with zero for E{sub m}{gt}50thinspMeV, confirming an earlier study which indicated that R{sub L} vanishes in this region. The integrated strengths of the p- and s-shell are compared with a distorted wave impulse approximation (DWIA) calculation. The s-shellmore » strength and shape are also compared with a Hartree Fock{endash}random phase approximation (HF-RPA) calculation. The DWIA calculation does not succeed in giving a consistent description of both the cross section data and the extracted R{sub LT} response for either shell. The HF-RPA calculation describes the data more consistently, which may be due to the inclusion of 2-body currents in this calculation. {copyright} {ital 1998} {ital The American Physical Society}« less

Transverse forces on a vortex in lattice models of superfluids

NASA Astrophysics Data System (ADS)

Sonin, E. B.

2013-12-01

The paper derives the transverse forces (the Magnus and the Lorentz forces) in the lattice models of superfluids in the continuous approximation. The continuous approximation restores translational invariance absent in the original lattice model, but the theory is not Galilean invariant. As a result, calculation of the two transverse forces on the vortex, Magnus force and Lorentz force, requires the analysis of two balances, for the true momentum of particles in the lattice (Magnus force) and for the quasimomentum (Lorentz force) known from the Bloch theory of particles in the periodic potential. While the developed theory yields the same Lorentz force, which was well known before, a new general expression for the Magnus force was obtained. The theory demonstrates how a small Magnus force emerges in the Josephson-junction array if the particle-hole symmetry is broken. The continuous approximation for the Bose-Hubbard model close to the superfluid-insulator transition was developed, which was used for calculation of the Magnus force. The theory shows that there is an area in the phase diagram for the Bose-Hubbard model, where the Magnus force has an inverse sign with respect to that which is expected from the sign of velocity circulation.

Optical forces near micro-fabricated devices

NASA Astrophysics Data System (ADS)

Mejia Prada, Camilo Andres

In this dissertation, I study optical forces near micro-fabricated devices for multi- particle manipulation. I consider particles of different sizes and compositions. In particular, I focus my study on both dielectric and gold particles as well as Giant Unilamellar Vesicles. First, I consider optical forces near a PhC and establish the feasibility of a technique which we term Light-Assisted Templated Self-assembly (LATS). In contrast to previous work on Fabry-Perot enhancement of trapping forces above a flat substrate, I exploit the guided resonance modes of a PhC to provide resonant enhancement of optical forces. Then, I explore optical forces near a Dual Beam Optical Trap (DBOT). I present a method to extract the bending modulus of the membrane from the area strain data. This method incorporates three-dimensional ray-tracing to calculate the applied stress in the DBOT within the ray optics approximation. I compare the optical force calculated using the ray optics approximation and Maxwell Stress Tensor method to ensure the approximation's accuracy. Next, we apply this method to 3 populations of GUVs to extract the bending modulus of membranes comprised of saturated and monounsaturated lipids in both gel and liquid phases.

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

PubMed

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

2016-10-31

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

Phase behaviors of supramolecular graft copolymers with reversible bonding

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

Zhang, Xu; Wang, Liquan, E-mail: jlin@ecust.edu.cn, E-mail: lq-wang@ecust.edu.cn; Jiang, Tao

2013-11-14

Phase behaviors of supramolecular graft copolymers with reversible bonding interactions were examined by the random-phase approximation and real-space implemented self-consistent field theory. The studied supramolecular graft copolymers consist of two different types of mutually incompatible yet reactive homopolymers, where one homopolymer (backbone) possesses multifunctional groups that allow second homopolymers (grafts) to be placed on. The calculations carried out show that the bonding strength exerts a pronounced effect on the phase behaviors of supramolecular graft copolymers. The length ratio of backbone to graft and the positions of functional groups along the backbone are also of importance to determine the phase behaviors.more » Phase diagrams were constructed at high bonding strength to illustrate this architectural dependence. It was found that the excess unbounded homopolymers swell the phase domains and shift the phase boundaries. The results were finally compared with the available experimental observations, and a well agreement is shown. The present work could, in principle, provide a general understanding of the phase behaviors of supramolecular graft copolymers with reversible bonding.« less

Evolution of Hyperbolic-Secant Pulses Towards Cross-Phase Modulation Induced Optical Wave Breaking and Soliton or Soliton Trains Generation in Quintic Nonlinear Fibers

NASA Astrophysics Data System (ADS)

Zhong, Xian-Qiong; Zhang, Xiao-Xia; Du, Xian-Tong; Liu, Yong; Cheng, Ke

2015-10-01

The approximate analytical frequency chirps and the critical distances for cross-phase modulation induced optical wave breaking (OWB) of the initial hyperbolic-secant optical pulses propagating in optical fibers with quintic nonlinearity (QN) are presented. The pulse evolutions in terms of the frequency chirps, shapes and spectra are numerically calculated in the normal dispersion regime. The results reveal that, depending on different QN parameters, the traditional OWB or soliton or soliton pulse trains may occur. The approximate analytical critical distances are found to be in good agreement with the numerical ones only for the traditional OWB whereas the approximate analytical frequency chirps accords well with the numerical ones at the initial evolution stages of the pulses. Supported by the Postdoctoral Fund of China under Grant No. 2011M501402, the Key Project of Chinese Ministry of Education under Grant No. 210186, the Major Project of Natural Science Supported by the Educational Department of Sichuan Province under Grant No. 13ZA0081, the Key Project of National Natural Science Foundation of China under Grant No 61435010, and the National Natural Science Foundation of China under Grant No. 61275039

Z-dependence of mean excitation energies for second and third row atoms and their ions

NASA Astrophysics Data System (ADS)

Sauer, Stephan P. A.; Sabin, John R.; Oddershede, Jens

2018-05-01

All mean excitation energies for second and third row atoms and their ions are calculated in the random-phase approximation using large basis sets. To a very good approximation, it turns out that mean excitation energies within an isoelectronic series are a quadratic function of the nuclear charge. It is demonstrated that this behavior is linked to the fact that the contributions from continuum electronic states give the dominate contributions to the mean excitation energies and that these contributions for atomic ions appear hydrogen-like. We argue that this finding may present a method to get a first estimate of mean excitation energies also for other non-relativistic atomic ions.

Long-term maintenance of the carrier-envelope phase coherence of a femtosecond laser.

PubMed

Kim, Eok Bong; Lee, Jae-Hwan; Lee, Won-Kyu; Luu, Tran Trung; Nam, Chang Hee

2010-12-06

The long-term carrier-envelope phase (CEP) coherence of a femtosecond laser with same pulse-to-pulse CEP value, obtained using the direct locking method, is demonstrated by employing a quasi-common-path interferometer (QPI). For the evaluation of the CEP stability, the phase noise properties of a femtosecond laser with the CEP stabilized using a QPI are compared with those obtained using a Mach-Zehnder f-2f interferometer, for which the phase power spectral density and the Allan deviation were calculated from the beat signals of the interferometers. With the improved CEP stability, the long-term CEP coherent signal with an accumulated phase noise well below 1 radian can be maintained for more than 56 hours, i.e., the CEP coherence is preserved without a phase cycle slip for more than 1.6 × 10(13) pulses at a repetition rate of 80 MHz. The relative stability is also estimated to be approximately 1.4 × 10(-22) at a central wavelength of 790 nm.

Prediction of friction pressure drop for low pressure two-phase flows on the basis of approximate analytical models

NASA Astrophysics Data System (ADS)

Zubov, N. O.; Kaban'kov, O. N.; Yagov, V. V.; Sukomel, L. A.

2017-12-01

Wide use of natural circulation loops operating at low redused pressures generates the real need to develop reliable methods for predicting flow regimes and friction pressure drop for two-phase flows in this region of parameters. Although water-air flows at close-to-atmospheric pressures are the most widely studied subject in the field of two-phase hydrodynamics, the problem of reliably calculating friction pressure drop can hardly be regarded to have been fully solved. The specific volumes of liquid differ very much from those of steam (gas) under such conditions, due to which even a small change in flow quality may cause the flow pattern to alter very significantly. Frequently made attempts to use some or another universal approach to calculating friction pressure drop in a wide range of steam quality values do not seem to be justified and yield predicted values that are poorly consistent with experimentally measured data. The article analyzes the existing methods used to calculate friction pressure drop for two-phase flows at low pressures by comparing their results with the experimentally obtained data. The advisability of elaborating calculation procedures for determining the friction pressure drop and void fraction for two-phase flows taking their pattern (flow regime) into account is demonstrated. It is shown that, for flows characterized by low reduced pressures, satisfactory results are obtained from using a homogeneous model for quasi-homogeneous flows, whereas satisfactory results are obtained from using an annular flow model for flows characterized by high values of void fraction. Recommendations for making a shift from one model to another in carrying out engineering calculations are formulated and tested. By using the modified annular flow model, it is possible to obtain reliable predictions for not only the pressure gradient but also for the liquid film thickness; the consideration of droplet entrainment and deposition phenomena allows reasonable corrections to be introduced into calculations. To the best of the authors' knowledge, it is for the first time that the entrainment of droplets from the film surface is taken into consideration in the dispersed-annular flow model.

Pressure-induced collapsed-tetragonal phase in SrCo2As2

NASA Astrophysics Data System (ADS)

Jayasekara, W. T.; Kaluarachchi, U. S.; Ueland, B. G.; Pandey, Abhishek; Lee, Y. B.; Taufour, V.; Sapkota, A.; Kothapalli, K.; Sangeetha, N. S.; Fabbris, G.; Veiga, L. S. I.; Feng, Yejun; dos Santos, A. M.; Bud'ko, S. L.; Harmon, B. N.; Canfield, P. C.; Johnston, D. C.; Kreyssig, A.; Goldman, A. I.

2015-12-01

We present high-energy x-ray diffraction data under applied pressures up to p =29 GPa , neutron diffraction measurements up to p =1.1 GPa , and electrical resistance measurements up to p =5.9 GPa , on SrCo2As2 . Our x-ray diffraction data demonstrate that there is a first-order transition between the tetragonal (T) and collapsed-tetragonal (cT) phases, with an onset above approximately 6 GPa at T =7 K . The pressure for the onset of the cT phase and the range of coexistence between the T and cT phases appears to be nearly temperature independent. The compressibility along the a axis is the same for the T and cT phases, whereas, along the c axis, the cT phase is significantly stiffer, which may be due to the formation of an As-As bond in the cT phase. Our resistivity measurements found no evidence of superconductivity in SrCo2As2 for p ≤5.9 GPa and T ≥ 1.8 K. The resistivity data also show signatures consistent with a pressure-induced phase transition for p ≳5.5 GPa. Single-crystal neutron diffraction measurements performed up to 1.1 GPa in the T phase found no evidence of stripe-type or A-type antiferromagnetic ordering down to 10 K. Spin-polarized total-energy calculations demonstrate that the cT phase is the stable phase at high pressure with a c/a ratio of 2.54. Furthermore, these calculations indicate that the cT phase of SrCo2As2 should manifest either A-type antiferromagnetic or ferromagnetic order.

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling.

PubMed

Grell, Gilbert; Bokarev, Sergey I; Winter, Bernd; Seidel, Robert; Aziz, Emad F; Aziz, Saadullah G; Kühn, Oliver

2015-08-21

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the restricted active space self-consistent field method including spin-orbit coupling is used to cope with this challenge and to calculate valence- and core-level photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the [Fe(H2O)6](2+) complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments.

Heat Transfer Through Dipolar Coupling: Sympathetic cooling without contact

NASA Astrophysics Data System (ADS)

Oktel, Mehmet; Renklioglu, Basak; Tanatar, Bilal

We consider two parallel layers of dipolar ultracold gases at different temperatures and calculate the heat transfer through dipolar coupling. As the simplest model we consider a system in which both of the layers contain two-dimensional spin-polarized Fermi gases. The effective interactions describing the correlation effects and screening between the dipoles are obtained by the Euler-Lagrange Fermi-hypernetted-chain approximation in a single layer. We use the random-phase approximation (RPA) for the interactions across the layers. We find that heat transfer through dipolar coupling becomes efficient when the layer separation is comparable to dipolar interaction length scale. We characterize the heat transfer by calculating the time constant for temperature equilibration between the layers and find that for the typical experimental parameter regime of dipolar molecules this is on the order of milliseconds. We generalize the initial model to Boson-Boson and Fermion-Boson layers and suggest that contactless sympathetic cooling may be used for ultracold dipolar molecules. Supported by TUBITAK 1002-116F030.

Theoretical Characterization of Visual Signatures and Calculation of Approximate Global Harmonic Frequency Scaling Factors

NASA Astrophysics Data System (ADS)

Kashinski, D. O.; Nelson, R. G.; Chase, G. M.; di Nallo, O. E.; Byrd, E. F. C.

2016-05-01

We are investigating the accuracy of theoretical models used to predict the visible, ultraviolet, and infrared spectra, as well as other properties, of product materials ejected from the muzzle of currently fielded systems. Recent advances in solid propellants has made the management of muzzle signature (flash) a principle issue in weapons development across the calibers. A priori prediction of the electromagnetic spectra of formulations will allow researchers to tailor blends that yield desired signatures and determine spectrographic detection ranges. Quantum chemistry methods at various levels of sophistication have been employed to optimize molecular geometries, compute unscaled harmonic frequencies, and determine the optical spectra of specific gas-phase species. Electronic excitations are being computed using Time Dependent Density Functional Theory (TD-DFT). Calculation of approximate global harmonic frequency scaling factors for specific DFT functionals is also in progress. A full statistical analysis and reliability assessment of computational results is currently underway. Work supported by the ARL, DoD-HPCMP, and USMA.

Continuum theory for cluster morphologies of soft colloids.

PubMed

Kosmrlj, A; Pauschenwein, G J; Kahl, G; Ziherl, P

2011-06-09

We introduce a continuum description of the thermodynamics of colloids with a core-corona architecture. In the case of thick coronas, their overlap can be treated approximately by replacing the exact one-particle density distribution by a suitably shaped step profile, which provides a convenient way of modeling the spherical, columnar, lamellar, and inverted cluster morphologies predicted by numerical simulations and the more involved theories. We use the model to study monodisperse particles with the hard-core/square-shoulder pair interaction as the simplest representatives of the core-corona class. We derive approximate analytical expressions for the enthalpies of the cluster morphologies which offer a clear insight into the mechanisms at work, and we calculate the lattice spacing and the cluster size for all morphologies of the phase sequence as well as the phase-transition pressures. By comparing the results with the exact crystalline minimum-enthalpy configurations, we show that the accuracy of the theory increases with shoulder width. We discuss possible extensions of the theory that could account for the finite-temperature effects.

Downwelling spectral irradiance during evening twilight as a function of the lunar phase.

PubMed

Palmer, Glenn; Johnsen, Sönke

2015-02-01

We measured downwelling spectral vector irradiance (from 350 to 800 nm) during evening civil and nautical twilight (solar elevation down to -12°). Nine sets of measurements were taken to cover the first half of the lunar cycle (from the new to full moon) and were also used to calculate chromaticity (CIE 1976 u'v'). The lunar phase had no consistent effect on downwelling irradiance until solar elevation was less than -8°. For lower solar elevations, the effect of the moon increased with the fraction of the illuminated lunar disk until the fraction was approximately 50%. For fractions greater than 50%, the brightness and chromaticity of the downwelling irradiance were approximately independent of the fraction illuminated, likely because the greater brightness of a fuller moon was offset by its lower elevation during twilight. Given the importance of crepuscular periods to animal activity, including predation, reproductive cycles, and color vision in dim light, these results may have significant implications for animal ecology.

Effects of various assumptions on the calculated liquid fraction in isentropic saturated equilibrium expansions

NASA Technical Reports Server (NTRS)

Bursik, J. W.; Hall, R. M.

1980-01-01

The saturated equilibrium expansion approximation for two phase flow often involves ideal-gas and latent-heat assumptions to simplify the solution procedure. This approach is well documented by Wegener and Mack and works best at low pressures where deviations from ideal-gas behavior are small. A thermodynamic expression for liquid mass fraction that is decoupled from the equations of fluid mechanics is used to compare the effects of the various assumptions on nitrogen-gas saturated equilibrium expansion flow starting at 8.81 atm, 2.99 atm, and 0.45 atm, which are conditions representative of transonic cryogenic wind tunnels. For the highest pressure case, the entire set of ideal-gas and latent-heat assumptions are shown to be in error by 62 percent for the values of heat capacity and latent heat. An approximation of the exact, real-gas expression is also developed using a constant, two phase isentropic expansion coefficient which results in an error of only 2 percent for the high pressure case.

Deformation-induced splitting of the isoscalar E 0 giant resonance: Skyrme random-phase-approximation analysis

NASA Astrophysics Data System (ADS)

Kvasil, J.; Nesterenko, V. O.; Repko, A.; Kleinig, W.; Reinhard, P.-G.

2016-12-01

The deformation-induced splitting of isoscalar giant monopole resonance (ISGMR) is systematically analyzed in a wide range of masses covering medium, rare-earth, actinide, and superheavy axial deformed nuclei. The study is performed within the fully self-consistent quasiparticle random-phase-approximation method based on the Skyrme functional. Two Skyrme forces, one with a large (SV-bas) and one with a small (SkP) nuclear incompressibility, are considered. The calculations confirm earlier results that, because of the deformation-induced E 0 -E 2 coupling, the isoscalar E 0 resonance attains a double-peak structure and significant energy upshift. Our results are compared with available analytic estimations. Unlike earlier studies, we get a smaller energy difference between the lower and upper peaks and thus a stronger E 0 -E 2 coupling. This in turn results in more pumping of E 0 strength into the lower peak and more pronounced splitting of ISGMR. We also discuss widths of the peaks and their negligible correlation with deformation.

Protecting a quantum state from environmental noise by an incompatible finite-time measurement

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

Brasil, Carlos Alexandre; Castro, L. A. de; Napolitano, R. d. J.

We show that measurements of finite duration performed on an open two-state system can protect the initial state from a phase-noisy environment, provided the measured observable does not commute with the perturbing interaction. When the measured observable commutes with the environmental interaction, the finite-duration measurement accelerates the rate of decoherence induced by the phase noise. For the description of the measurement of an observable that is incompatible with the interaction between system and environment, we have found an approximate analytical expression, valid at zero temperature and weak coupling with the measuring device. We have tested the validity of the analyticalmore » predictions against an exact numerical approach, based on the superoperator-splitting method, that confirms the protection of the initial state of the system. When the coupling between the system and the measuring apparatus increases beyond the range of validity of the analytical approximation, the initial state is still protected by the finite-time measurement, according with the exact numerical calculations.« less

Low-energy modification of the γ strength function of the odd-even nucleus 115In

NASA Astrophysics Data System (ADS)

Versteegen, Maud; Denis-Petit, David; Méot, Vincent; Bonnet, Thomas; Comet, Maxime; Gobet, Franck; Hannachi, Fazia; Tarisien, Medhi; Morel, Pascal; Martini, Marco; Péru, Sophie

2016-10-01

Photoactivation yield measurements on 115In have been performed at the ELSA facility with Bremsstrahlung photon beams over a range of endpoint energies between 4.5 and 18 MeV. The measured photoexcitation yields of the Inm115 metastable state are compared with calculated yields using cross sections obtained with different models of the photon strength function. It is shown that additional photon strength with respect to the general Lorentzian model is needed at 8.1 MeV for the calculated yields to reproduce the data. The origin of this extra strength is unclear, because it is compatible with additional strength predicted in both E 1 and M 1 photon strength distributions by quasiparticle random-phase approximation calculations using the Gogny D1S force.

Gravitational-Wave and Neutrino Signals from Core-Collapse Supernovae with QCD Phase Transition

NASA Astrophysics Data System (ADS)

Zha, Shuai; Leung, Shing Chi; Lin, Lap Ming; Chu, Ming-Chung

Core-collapse supernovae (CCSNe) mark the catastrophic death of massive stars. We simulate CCSNe with a hybrid equations of state (EOS) containing a QCD (quantum chromodynamics) phase transition. The hybrid EOS incorporates the pure hadronic HShen EOS and the MIT Bag Model, with a Gibbs construction. Our two-dimensional hydrodynamics code includes a fifth-order shock capturing scheme WENO and models neutrino transport with the isotropic diffusion source approximation (IDSA). As the proto-neutron-star accretes matter and the core enters the mixed phase, a second collapse takes place due to softening of the EOS. We calculate the gravitational-wave (GW) and neutrino signals for this kind of CCSNe model. Future detection of these signals from CCSNe may help to constrain this scenario and the hybrid EOS.

Determination of Thermal Conductivity of Silicate Matrix for Applications in Effective Media Theory

NASA Astrophysics Data System (ADS)

Fiala, Lukáš; Jerman, Miloš; Reiterman, Pavel; Černý, Robert

2018-02-01

Silicate materials have an irreplaceable role in the construction industry. They are mainly represented by cement-based- or lime-based materials, such as concrete, cement mortar, or lime plaster, and consist of three phases: the solid matrix and air and water present in the pores. Therefore, their effective thermal conductivity depends on thermal conductivities of the involved phases. Due to the time-consuming experimental determination of the effective thermal conductivity, its calculation by means of homogenization techniques presents a reasonable alternative. In the homogenization theory, both volumetric content and particular property of each phase need to be identified. For porous materials the most problematic part is to accurately identify thermal conductivity of the solid matrix. Due to the complex composition of silicate materials, the thermal conductivity of the matrix can be determined only approximately, based on the knowledge of thermal conductivities of its major compounds. In this paper, the thermal conductivity of silicate matrix is determined using the measurement of a sufficiently large set of experimental data. Cement pastes with different open porosities are prepared, dried, and their effective thermal conductivity is determined using a transient heat-pulse method. The thermal conductivity of the matrix is calculated by means of extrapolation of the effective thermal conductivity versus porosity functions to zero porosity. Its practical applicability is demonstrated by calculating the effective thermal conductivity of a three-phase silicate material and comparing it with experimental data.

First-principles calculations of novel materials

NASA Astrophysics Data System (ADS)

Sun, Jifeng

Computational material simulation is becoming more and more important as a branch of material science. Depending on the scale of the systems, there are many simulation methods, i.e. first-principles calculation (or ab-initio), molecular dynamics, mesoscale methods and continuum methods. Among them, first-principles calculation, which involves density functional theory (DFT) and based on quantum mechanics, has become to be a reliable tool in condensed matter physics. DFT is a single-electron approximation in solving the many-body problems. Intrinsically speaking, both DFT and ab-initio belong to the first-principles calculation since the theoretical background of ab-initio is Hartree-Fock (HF) approximation and both are aimed at solving the Schrodinger equation of the many-body system using the self-consistent field (SCF) method and calculating the ground state properties. The difference is that DFT introduces parameters either from experiments or from other molecular dynamic (MD) calculations to approximate the expressions of the exchange-correlation terms. The exchange term is accurately calculated but the correlation term is neglected in HF. In this dissertation, DFT based first-principles calculations were performed for all the novel materials and interesting materials introduced. Specifically, the DFT theory together with the rationale behind related properties (e.g. electronic, optical, defect, thermoelectric, magnetic) are introduced in Chapter 2. Starting from Chapter 3 to Chapter 5, several representative materials were studied. In particular, a new semiconducting oxytelluride, Ba2TeO is studied in Chapter 3. Our calculations indicate a direct semiconducting character with a band gap value of 2.43 eV, which agrees well with the optical experiment (˜ 2.93 eV). Moreover, the optical and defects properties of Ba2TeO are also systematically investigated with a view to understanding its potential as an optoelectronic or transparent conducting material. We find relatively modest band masses for both electrons and holes suggesting applications. Optical properties show a infrared-red absorption when doped. This could potentially be useful for combining wavelength filtering and transparent conducting functions. Furthermore, our defect calculations show that Ba 2TeO is intrinsically p-type conducting under Ba-poor condition. However, the spontaneous formation of the donor defects may constrain the p-type transport properties and would need to be addressed to enable applications. Chapter 4 mainly devotes to the thermoelectric properties of the famous phase change material, Ge2Sb2Te5 (GST). GST has been used in data storage for more than a decade because of their fast phase switching between metastable crystalline (cubic) and amorphous phases. It also exhibits interesting thermoelectric properties, and we did a systematic study on the two crystalline phases (hexagonal and cubic) and the amorphous phase. We found a high Seebeck coefficient with a broad doping concentrations for both n-type and p-type, at and below room temperatures (300 K) for both the cubic and amorphous phases. This finding will be of crucial interests in further understand the thermoelectric properties experimentally and find device applications in the ultimate goal. Several magnetic materials that involve lanthanide elements are reported in Chapter 5. First of all, the electronic and magnetic properties of the BaLn2O4 (Ln = La-Lu, Y) family compound are studied. The series has been synthesized for the first time in single crystalline form, using a molten metal flux. They crystallize in the CaV 2O4 structure type with primitive orthorhombic symmetry (space group Pnma, #62). Our calculations show an insulating character with band gaps ranging from 3 eV to 4.5 eV for the three representative compounds, BaLa2O4, BaGd2O4 and BaLu 2O4. Moreover, the superexchange magnetism is also studied. Secondly, a strong correlated system with cerium is investigated. As expected, we find a value of 15 states eV-1 that stems from the Ce 4f orbitals at the Fermi energy which indicates intermetallic heavy fermion behavior. The Fermi surface calculation shows nesting feature which might be useful to further understand the antiferromagnetic magnetism. Thirdly, the DFT calculations of another lanthanide oxide involving transition element, LaMo16O44, are also presented. This material crystallizes with a complicated crystal structure consists of MoO6 magnetic clusters. The band structure calculations indicate a spin-polarized half metal feature that comes from different crystallographic sites of Mo since La occurs as trivalent with empty f shell thus no contribution to the magnetic moment. Last but not least, we studied the electronic properties of another newly found oxytellride that having lanthanide, Ba3Yb 2O5Te. We find a insulating behavior with a direct band-gap value of 1.9 eV using the DFT+U methodology.

Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chains.

PubMed

Umari, P; Marzari, Nicola

2009-09-07

We calculate the linear and nonlinear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes in electronic polarization as a function of applied finite electric field--an approach we recently introduced and made possible by the use of a Berry-phase, many-body electric-enthalpy functional. Calculated susceptibilities and hypersusceptibilities are found to be in excellent agreement with the best estimates available from quantum chemistry--usually extrapolations to the infinite-chain limit of calculations for chains of finite length. It is found that while exchange effects dominate the proper description of the susceptibilities, second hypersusceptibilities are greatly affected by electronic correlations. We also assess how different approximations to the nodal surface of the many-body wave function affect the accuracy of the calculated susceptibilities.

Compositional dependence of lower crustal viscosity

NASA Astrophysics Data System (ADS)

Shinevar, William J.; Behn, Mark D.; Hirth, Greg

2015-10-01

We calculate the viscosity structure of the lower continental crust as a function of its bulk composition using multiphase mixing theory. We use the Gibbs free-energy minimization routine Perple_X to calculate mineral assemblages for different crustal compositions under pressure and temperature conditions appropriate for the lower continental crust. The effective aggregate viscosities are then calculated using a rheologic mixing model and flow laws for the major crust-forming minerals. We investigate the viscosity of two lower crustal compositions: (i) basaltic (53 wt % SiO2) and (ii) andesitic (64 wt % SiO2). The andesitic model predicts aggregate viscosities similar to feldspar and approximately 1 order of magnitude greater than that of wet quartz. The viscosity range calculated for the andesitic crustal composition (particularly when hydrous phases are stable) is most similar to independent estimates of lower crust viscosity in actively deforming regions based on postglacial isostatic rebound, postseismic relaxation, and paleolake shoreline deflection.

Theoretical calculation of enthalpy of formation of multiconformational molecules: 1,2-ethanediol, propanediols, and glycerol

NASA Astrophysics Data System (ADS)

Dorofeeva, Olga V.; Suchkova, Taisiya A.

2018-04-01

The gas-phase enthalpies of formation of four molecules with high flexibility, which leads to the existence of a large number of low-energy conformers, were calculated with the G4 method to see whether the lowest energy conformer is sufficient to achieve high accuracy in the computed values. The calculated values were in good agreement with the experiment, whereas adding the correction for conformer distribution makes the agreement worse. The reason for this effect is a large anharmonicity of low-frequency torsional motions, which is ignored in the calculation of ZPVE and thermal enthalpy. It was shown that the approximate correction for anharmonicity estimated using a free rotor model is of very similar magnitude compared with the conformer correction but has the opposite sign, and thus almost fully compensates for it. Therefore, the common practice of adding only the conformer correction is not without problems.

Interaction of charge carriers with lattice and molecular phonons in crystalline pentacene

NASA Astrophysics Data System (ADS)

Girlando, Alberto; Grisanti, Luca; Masino, Matteo; Brillante, Aldo; Della Valle, Raffaele G.; Venuti, Elisabetta

2011-08-01

The computational protocol we have developed for the calculation of local (Holstein) and non-local (Peierls) carrier-phonon coupling in molecular organic semiconductors is applied to both the low temperature and high temperature bulk crystalline phases of pentacene. The electronic structure is calculated by the semimpirical INDO/S (Intermediate Neglect of Differential Overlap with Spectroscopic parametrization) method. In the phonon description, the rigid molecule approximation is removed, allowing mixing of low-frequency intra-molecular modes with inter-molecular (lattice) phonons. A clear distinction remains between the low-frequency phonons, which essentially modulate the transfer integral from a molecule to another (Peierls coupling), and the high-frequency intra-molecular phonons, which modulate the on-site energy (Holstein coupling). The results of calculation agree well with the values extracted from experiment. The comparison with similar calculations made for rubrene allows us to discuss the implications for the current models of mobility.

New two-dimensional boron nitride allotropes with attractive electronic and optical properties

NASA Astrophysics Data System (ADS)

Shahrokhi, Masoud; Mortazavi, Bohayra; Berdiyorov, Golibjon R.

2017-03-01

Using first principles calculations, structural, electronic and optical properties of five new 2D boron nitride (BN) allotropes have been studied. The results exhibit that the cohesive energy for all these five new allotrope is positive such as all these systems are stable; therefore, it is possible to synthesize these structures in experiments. It is found that the band gap of all new 2D BN allotropes is smaller than the h-BN sheet. In our calculations the dielectric tensor is derived within the random phase approximation (RPA). Specifically, the dielectric function, refraction index and the loss function, of the 2D BN allotropes are calculated for both parallel and perpendicular electric field polarizations. The results show that the optical spectra are anisotropic along these two polarizations. The results obtained from our calculations are beneficial to practical applications of these 2D BN allotropes in optoelectronics and electronics.

The quantum-field renormalization group in the problem of a growing phase boundary

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

Antonov, N.V.; Vasil`ev, A.N.

1995-09-01

Within the quantum-field renormalization-group approach we examine the stochastic equation discussed by S.I. Pavlik in describing a randomly growing phase boundary. We show that, in contrast to Pavlik`s assertion, the model is not multiplicatively renormalizable and that its consistent renormalization-group analysis requires introducing an infinite number of counterterms and the respective coupling constants ({open_quotes}charge{close_quotes}). An explicit calculation in the one-loop approximation shows that a two-dimensional surface of renormalization-group points exits in the infinite-dimensional charge space. If the surface contains an infrared stability region, the problem allows for scaling with the nonuniversal critical dimensionalities of the height of the phase boundarymore » and time, {delta}{sub h} and {delta}{sub t}, which satisfy the exact relationship 2 {delta}{sub h}= {delta}{sub t} + d, where d is the dimensionality of the phase boundary. 23 refs., 1 tab.« less

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions.

PubMed

Liu, Jian; Miller, William H

2011-03-14

We show the exact expression of the quantum mechanical time correlation function in the phase space formulation of quantum mechanics. The trajectory-based dynamics that conserves the quantum canonical distribution-equilibrium Liouville dynamics (ELD) proposed in Paper I is then used to approximately evaluate the exact expression. It gives exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. Various methods have been presented for the implementation of ELD. Numerical tests of the ELD approach in the Wigner or Husimi phase space have been made for a harmonic oscillator and two strongly anharmonic model problems, for each potential autocorrelation functions of both linear and nonlinear operators have been calculated. It suggests ELD can be a potentially useful approach for describing quantum effects for complex systems in condense phase.

Hg and Pt-metals in meteorite carbon-rich residues - Suggestions for possible host phase for Hg

NASA Technical Reports Server (NTRS)

Jovanovic, S.; Reed, G. W., Jr.

1980-01-01

Carbon-rich and oxide residual phases have been isolated from Allende and Murchison by acid demineralization for the determination of their Hg, Pt-metal, Cr, Sc, Co, and Fe contents. Experimental procedures used eliminated the possibility of exogenous and endogenous contaminant trace elements from coprecipitating with the residues. Large enrichments of Hg and Pt-metals were found in Allende but not in Murchison residues. Hg-release profiles from stepwise heating experiments suggest a sulfide as the host for Hg. Diffusion calculations for Hg based on these experiments indicate an activation energy of 7-8 kcal/mol, the same as that for Hg in troilite from an iron meteorite. This is further support for a sulfide host phase for Hg. Equilibration of Hg with this phase at approximately 900 K is indicated. Reasons for the presence of Pt-metals in noncosmic relative abundances are explored.

Lidar inelastic multiple-scattering parameters of cirrus particle ensembles determined with geometrical-optics crystal phase functions.

PubMed

Reichardt, J; Hess, M; Macke, A

2000-04-20

Multiple-scattering correction factors for cirrus particle extinction coefficients measured with Raman and high spectral resolution lidars are calculated with a radiative-transfer model. Cirrus particle-ensemble phase functions are computed from single-crystal phase functions derived in a geometrical-optics approximation. Seven crystal types are considered. In cirrus clouds with height-independent particle extinction coefficients the general pattern of the multiple-scattering parameters has a steep onset at cloud base with values of 0.5-0.7 followed by a gradual and monotonic decrease to 0.1-0.2 at cloud top. The larger the scattering particles are, the more gradual is the rate of decrease. Multiple-scattering parameters of complex crystals and of imperfect hexagonal columns and plates can be well approximated by those of projected-area equivalent ice spheres, whereas perfect hexagonal crystals show values as much as 70% higher than those of spheres. The dependencies of the multiple-scattering parameters on cirrus particle spectrum, base height, and geometric depth and on the lidar parameters laser wavelength and receiver field of view, are discussed, and a set of multiple-scattering parameter profiles for the correction of extinction measurements in homogeneous cirrus is provided.

Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional.

PubMed

Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen

2014-09-09

The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dependent ground state response properties and avoids, thus, in an elegant way, direct Kohn-Sham calculations on excited states in accordance with the status of DFT as a ground state theory. Thus, excitation energies can be found as resonance poles of frequency dependent ground state polarizability from the eigenvalues of the RPA equation. ATDDFT is approximate in that it makes use of a frequency independent energy kernel derived from the ground state functional. It is shown in this study that one can derive the RPA equation of ATDDFT from a purely variational approach in which stationary states above the ground state are located using our constricted variational DFT (CV-DFT) method and the ground state functional. Thus, locating stationary states above the ground state due to one-electron excitations with a ground state functional is completely equivalent to solving the RPA equation of TDDFT employing the same functional. The present study is an extension of a previous work in which we demonstrated the equivalence between ATDDFT and CV-DFT within the Tamm-Dancoff approximation.

Quantitative molecular orbital energies within a G0W0 approximation

NASA Astrophysics Data System (ADS)

Sharifzadeh, S.; Tamblyn, I.; Doak, P.; Darancet, P. T.; Neaton, J. B.

2012-09-01

Using many-body perturbation theory within a G 0 W 0 approximation, with a plane wave basis set and using a starting point based on density functional theory within the generalized gradient approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules — benzene, thiophene, and (1,4) diamino-benzene — and compare with experiments. We examine the dependence of the IP and fundamental gap on the number of unoccupied states used to represent the dielectric function and the self energy, as well as the dielectric function plane-wave cutoff. We find that with an effective completion strategy for approximating the unoccupied subspace, and a well converged dielectric function kinetic energy cutoff, the computed IPs and EAs are in excellent quantitative agreement with available experiment (within 0.2 eV), indicating that a one-shot G 0 W 0 approach can be very accurate for calculating addition/removal energies of small organic molecules.

Many-body perturbation theory and non-perturbative approaches: screened interaction as the key ingredient

NASA Astrophysics Data System (ADS)

Tarantino, Walter; Mendoza, Bernardo S.; Romaniello, Pina; Berger, J. A.; Reining, Lucia

2018-04-01

Many-body perturbation theory is often formulated in terms of an expansion in the dressed instead of the bare Green’s function, and in the screened instead of the bare Coulomb interaction. However, screening can be calculated on different levels of approximation, and it is important to define what is the most appropriate choice. We explore this question by studying a zero-dimensional model (so called ‘one-point model’) that retains the structure of the full equations. We study both linear and non-linear response approximations to the screening. We find that an expansion in terms of the screening in the random phase approximation is the most promising way for an application in real systems. Moreover, by making use of the nonperturbative features of the Kadanoff-Baym equation for the one-body Green’s function, we obtain an approximate solution in our model that is very promising, although its applicability to real systems has still to be explored.

Optics of Water Microdroplets with Soot Inclusions: Exact Versus Approximate Results

NASA Technical Reports Server (NTRS)

Liu, Li; Mishchenko, Michael I.

2016-01-01

We use the recently generalized version of the multi-sphere superposition T-matrix method (STMM) to compute the scattering and absorption properties of microscopic water droplets contaminated by black carbon. The soot material is assumed to be randomly distributed throughout the droplet interior in the form of numerous small spherical inclusions. Our numerically-exact STMM results are compared with approximate ones obtained using the Maxwell-Garnett effective-medium approximation (MGA) and the Monte Carlo ray-tracing approximation (MCRTA). We show that the popular MGA can be used to calculate the droplet optical cross sections, single-scattering albedo, and asymmetry parameter provided that the soot inclusions are quasi-uniformly distributed throughout the droplet interior, but can fail in computations of the elements of the scattering matrix depending on the volume fraction of soot inclusions. The integral radiative characteristics computed with the MCRTA can deviate more significantly from their exact STMM counterparts, while accurate MCRTA computations of the phase function require droplet size parameters substantially exceeding 60.

New band structures in Neutron-Rich Mo and Ru Isotopes

DOE PAGES

Hamilton, J. H.; Luoa, Y. X.; Zhu, S. J.; ...

2009-01-01

Rotational bands in 110,112Ru and 108Mo have been investigated by means of γ-γ-γ and γ-γ(θ) coincidences of prompt γ rays emitted in the spontaneous fission of 252Cf. New ΔI = 1 negative parity doublet bands are found. These bands in 110,112Ru and 108Mo have all the properties expected for chiral vibrations. Microscopic calculations that combine the TAC meanfield with random phase approximation support this interpretation.

The Globular State of the Single-Stranded RNA: Effect of the Secondary Structure Rearrangements

PubMed Central

Grigoryan, Zareh A.; Karapetian, Armen T.

2015-01-01

The mutual influence of the slow rearrangements of secondary structure and fast collapse of the long single-stranded RNA (ssRNA) in approximation of coarse-grained model is studied with analytic calculations. It is assumed that the characteristic time of the secondary structure rearrangement is much longer than that for the formation of the tertiary structure. A nonequilibrium phase transition of the 2nd order has been observed. PMID:26345143

Decrumpling membranes by quantum effects

NASA Astrophysics Data System (ADS)

Borelli, M. E. S.; Kleinert, H.

2001-02-01

The phase diagram of an incompressible fluid membrane subject to quantum and thermal fluctuations is calculated exactly in a large number of dimensions of configuration space. At zero temperature, a crumpling transition is found at a critical bending rigidity 1/αc. For membranes of fixed lateral size, a crumpling transition occurs at nonzero temperatures in an auxiliary mean field approximation. As the lateral size L of the membrane becomes large, the flat regime shrinks with 1/ln L.

Numerical modelling of soot formation and oxidation in laminar coflow non-smoking and smoking ethylene diffusion flames

NASA Astrophysics Data System (ADS)

Liu, Fengshan; Guo, Hongsheng; Smallwood, Gregory J.; Gülder, Ömer L.

2003-06-01

A numerical study of soot formation and oxidation in axisymmetric laminar coflow non-smoking and smoking ethylene diffusion flames was conducted using detailed gas-phase chemistry and complex thermal and transport properties. A modified two-equation soot model was employed to describe soot nucleation, growth and oxidation. Interaction between the gas-phase chemistry and soot chemistry was taken into account. Radiation heat transfer by both soot and radiating gases was calculated using the discrete-ordinates method coupled with a statistical narrow-band correlated-k based band model, and was used to evaluate the simple optically thin approximation. The governing equations in fully elliptic form were solved. The current models in the literature describing soot oxidation by O2 and OH have to be modified in order to predict the smoking flame. The modified soot oxidation model has only moderate effects on the calculation of the non-smoking flame, but dramatically affects the soot oxidation near the flame tip in the smoking flame. Numerical results of temperature, soot volume fraction and primary soot particle size and number density were compared with experimental data in the literature. Relatively good agreement was found between the prediction and the experimental data. The optically thin approximation radiation model significantly underpredicts temperatures in the upper portion of both flames, seriously affecting the soot prediction.

Analysis of perfluorooctanoate (PFOA) and other perfluorinated compounds (PFCs) in the River Po watershed in N-Italy.

PubMed

Loos, Robert; Locoro, Giovanni; Huber, Tania; Wollgast, Jan; Christoph, Eugen H; de Jager, Alfred; Manfred Gawlik, Bernd; Hanke, Georg; Umlauf, Gunther; Zaldívar, José-Manuel

2008-03-01

C7-C11 perfluorinated carboxylates (PFACs) and perfluorooctansulfonate (PFOS) were analysed in selected stretches of the River Po and its major tributaries. Analyses were performed by solid-phase extraction (SPE) with Oasis HLB cartridges and methanol elution followed by LC-MS-MS detection using 13C-labelled internal standards. High concentration levels ( approximately 1.3 microg l(-1)) of perfluorooctanoate (PFOA) were detected in the Tánaro River close to the city Alessandria. After this tributary, levels between 60 and 337 ng l(-1) were measured in the Po River on several occasions. The PFOA concentration close to the river mouth in Ferrara was between 60 and 174 ng l(-1). Using the river discharge flow data in m3 s(-1) at this point (average approximately 920 m3 s(-1) for the year 2006), a mass load of approximately 0.3 kg PFOA per hour or approximately 2.6 tons per year discharged in the Adriatic Sea has been calculated. PFOS concentration levels in the Po River at Ferrara were approximately 10 ng l(-1).

Studies of Ionic Photoionization Using Relativistic Random Phase Approximation and Relativistic Multichannel Quantum Defect Theory

NASA Astrophysics Data System (ADS)

Haque, Ghousia Nasreen

The absorption of electromagnetic radiation by positive ions is one of the fundamental processes of nature which occurs in every intensely hot environment. Due to the difficulties in producing sufficient densities of ions in a laboratory, there are very few measurements of ionic photoabsorption parameters. On the theoretical side, some calculations have been made of a few major photoionization parameters, but generally speaking, most of the work done so far has employed rather simple single particle models and any theoretical work which has adequately taken into account intricate atomic many-body and relativistic effects is only scanty. In the present work, several complex aspects of atomic/ionic photoabsorption parameters have been studied. Non -resonant photoionization in neon and argon isonuclear as well as isoelectronic sequences has been studied using a very sophisticated technique, namely the relativistic random phase approximation (RRPA). This technique takes into account relativistic effects as well as an important class of major many-body effects on the same footing. The present calculations confirmed that gross features of photoionization parameters calculated using simpler models were not an artifact of the simple model. Also, the present RRPA calculations on K^+ ion and neutral Ar brought out the relative importance of various many-body effects such the inter-channel coupling. Inter-channel coupling between discrete bound state photoexcitation channels from an inner atomic/ionic level and photoionization continuum channels from an outer atomic/ionic level leads to the phenomena of autoionization resonances in the photoionization process. These resonances lead to very complex effects in the atomic/ionic photoabsorption spectra. These resonances have been calculated and studied in the present work in the neon and magnesium isoelectronic sequences using the relativistic multi-channel quantum defect theory (RMQDT) within the framework of the RRPA. The character of the autoionization resonances studied was determined in the present work and the effect of series perturbations in the Rydberg series due to interference between various multichannel processes was quantitatively determined. Furthermore, results of the present calculations also serve as important pointer to measure the relative strengths of radiative (fluorescence) decay modes and non -radiative (autoionization/auger) decay modes in an isoelectronic sequence.

Estimating the Gibbs energy of hydration from molecular dynamics trajectories obtained by integral equations of the theory of liquids in the RISM approximation

NASA Astrophysics Data System (ADS)

Tikhonov, D. A.; Sobolev, E. V.

2011-04-01

A method of integral equations of the theory of liquids in the reference interaction site model (RISM) approximation is used to estimate the Gibbs energy averaged over equilibrium trajectories computed by molecular mechanics. Peptide oxytocin is selected as the object of interest. The Gibbs energy is calculated using all chemical potential formulas introduced in the RISM approach for the excess chemical potential of solvation and is compared with estimates by the generalized Born model. Some formulas are shown to give the wrong sign of Gibbs energy changes when peptide passes from the gas phase into water environment; the other formulas give overestimated Gibbs energy changes with the right sign. Note that allowance for the repulsive correction in the approximate analytical expressions for the Gibbs energy derived by thermodynamic perturbation theory is not a remedy.

Continual approach at T=0 in the mean field theory of incommensurate magnetic states in the frustrated Heisenberg ferromagnet with an easy axis anisotropy

NASA Astrophysics Data System (ADS)

Martynov, S. N.; Tugarinov, V. I.; Martynov, A. S.

2017-10-01

The algorithm of approximate solution was developed for the differential equation describing the anharmonical change of the spin orientation angle in the model of ferromagnet with the exchange competition between nearest and next nearest magnetic neighbors and the easy axis exchange anisotropy. The equation was obtained from the collinearity constraint on the discrete lattice. In the low anharmonicity approximation the equation is resulted to an autonomous form and is integrated in quadratures. The obvious dependence of the angle velocity and second derivative of angle from angle and initial condition was derived by expanding the first integral of the equation in the Taylor series in vicinity of initial condition. The ground state of the soliton solutions was calculated by a numerical minimization of the energy integral. The evaluation of the used approximation was made for a triple point of the phase diagram.

Theory of Valence Transition

NASA Astrophysics Data System (ADS)

Misawa, S.; Takano, F.

1981-01-01

The valence transition phenomena occurring in rare-earth compounds are studied by using the periodic Anderson model with the electron-phonon coupling. This electron-phonon interaction G is treated in the Hartree-Fock approximation. The Coulomb repulsion U between f-electrons on the same site is taken to be ∞, and the decoupling method of Roth is used for the higher order Green function considering the mixing interaction to be small. We put the condition that the total number of electrons is a constant, and calculate the numbers of f- and d-electrons as functions of the original energy of f-electron by using the Green functions. The first order transition is shown to occur if G ≳ (1/2)W, where W is the width of the original d-band. The energy of f-electron at which the insulator and the metallic phase have the same ground state energy is calculated asɛc ≃ (1/2)(G-(1/2)W) + (2V^2/W) log |(G-W/2)/(G+W/2)|- (V^2/8W) log | (G-W/2)(G-(3/2)W) |. The magnetic susceptibilities of both phases are also calculated, but the result is not good, showing the decoupling method used here is not appropriate for the calculation of magnetic properties.

Electronic structure and electron energy-loss spectroscopy of ZrO2 zirconia

NASA Astrophysics Data System (ADS)

Dash, L. K.; Vast, Nathalie; Baranek, Philippe; Cheynet, Marie-Claude; Reining, Lucia

2004-12-01

The atomic and electronic structures of zirconia are calculated within density functional theory, and their evolution is analyzed as the crystal-field symmetry changes from tetrahedral [cubic (c-ZrO2) and tetragonal (t-ZrO2) phases] to octahedral (hypothetical rutile ZrO2 ), to a mixing of these symmetries (monoclinic phase, m-ZrO2 ). We find that the theoretical bulk modulus in c-ZrO2 is 30% larger than the experimental value, showing that the introduction of yttria in zirconia has a significant effect. Electronic structure fingerprints which characterize each phase from their electronic spectra are identified. We have carried out electron energy-loss spectroscopy experiments at low momentum transfer and compared these results to the theoretical spectra calculated within the random phase approximation. We show a dependence of the valence and 4p ( N2,3 edge) plasmons on the crystal structure, the dependence of the latter being brought into the spectra by local-field effects. Last, we attribute low energy excitations observed in EELS of m-ZrO2 to defect states 2eV above the top of the intrinsic valence band, and the EELS fundamental band gap value is reconciled with the 5.2 or 5.8eV gaps determined by vacuum ultraviolet spectroscopy.

Quantum mechanical force fields for condensed phase molecular simulations

NASA Astrophysics Data System (ADS)

Giese, Timothy J.; York, Darrin M.

2017-09-01

Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.

Theoretical results which strengthen the hypothesis of electroweak bioenantioselection

NASA Astrophysics Data System (ADS)

Zanasi, R.; Lazzeretti, P.; Ligabue, A.; Soncini, A.

1999-03-01

It is shown via a large series of numerical tests on two fundamental organic molecules, the L-α-amino acid L-valine and the sugar precursor hydrated D-glyceraldheyde, that the ab initio calculation of the parity-violating energy shift, at the random-phase approximation level of accuracy, provides results that are about one order of magnitude larger than those obtained by means of less accurate methods employed previously. These findings would make more plausible the hypothesis of electroweak selection of natural enantiomers via the Kondepudi-Nelson scenario, or could imply that Salam phase-transition temperature is higher than previously inferred: accordingly, the hypothesis of terrestrial origin of life would become more realistic.

Declination, Radial Distance, and Phases of the Moon for the Years 1961 to 1971 for Use in Trajectory Considerations

NASA Technical Reports Server (NTRS)

Woolston, Donald S.

1961-01-01

As a byproduct of the preparation of solar and lunar coordinates for use in trajectory calculations a time history has been obtained of the radial distance and declination of the moon and its phases. Results are intended for use as an aid in the selection of launch dates. Results are presented for the years 1961 to 1971 in a form which permits a rapid approximate determination of the combination of declination and lighting for any calendar date. The information provides a time basis for entering tables of the moon's coordinates to obtain more precise data for use in computing insertion conditions.

An iodine hypersonic wind tunnel for the study of nonequilibrium reacting flows

NASA Technical Reports Server (NTRS)

Pham-Van-diep, G. C.; Muntz, E. P.; Weaver, D. P.; Dewitt, T. G.; Bradley, M. K.; Erwin, D. A.; Kunc, J. A.

1992-01-01

A pilot scale hypersonic wind tunnel operating on pure iodine vapor has been designed and tested. The wind tunnel operates intermittently with a run phase lasting approximately 20 minutes. Successful recirculation of the iodine used during the run phase has been achieved but can be improved. Relevant issues regarding the full scale facility's design and operation, and the use of iodine as a working gas are discussed. Continuous wave laser induced fluorescence was used to monitor number densities within the plume flowfield, while pulsed laser induced fluorescence was used in an initial attempt to measure vibrational energy state population distributions. Preliminary nozzle flow calculations based on finite rate chemistry are presented.

Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

NASA Astrophysics Data System (ADS)

Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.

2018-02-01

The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.

Electronic structure of BaNi2As2

NASA Astrophysics Data System (ADS)

Zhou, Bo; Xu, Min; Zhang, Yan; Xu, Gang; He, Cheng; Yang, L. X.; Chen, Fei; Xie, B. P.; Cui, Xiao-Yu; Arita, Masashi; Shimada, Kenya; Namatame, Hirofumi; Taniguchi, Masaki; Dai, X.; Feng, D. L.

2011-01-01

BaNi2As2, with a first-order phase transition around 131 K, is studied by the angle-resolved photoemission spectroscopy. The measured electronic structure is compared to the local-density approximation calculations, revealing similar large electronlike bands around M¯ and differences along Γ¯-X¯. We further show that the electronic structure of BaNi2As2 is distinct from that of the sibling iron pnictides. Particularly, there is no signature of band folding, indicating no collinear spin-density-wave-related magnetic ordering. Moreover, across the strong first-order phase transition, the band shift exhibits a hysteresis, which is directly related to the significant lattice distortion in BaNi2As2.

Approximate error conjugation gradient minimization methods

DOEpatents

Kallman, Jeffrey S

2013-05-21

In one embodiment, a method includes selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, calculating an approximate error using the subset of rays, and calculating a minimum in a conjugate gradient direction based on the approximate error. In another embodiment, a system includes a processor for executing logic, logic for selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, logic for calculating an approximate error using the subset of rays, and logic for calculating a minimum in a conjugate gradient direction based on the approximate error. In other embodiments, computer program products, methods, and systems are described capable of using approximate error in constrained conjugate gradient minimization problems.

Two-magnon excitations in resonant inelastic x-ray scattering studied within spin density wave formalism

NASA Astrophysics Data System (ADS)

Nomura, Takuji

2017-10-01

We study two-magnon excitations in resonant inelastic x-ray scattering (RIXS) at the transition-metal K edge. Instead of working with effective Heisenberg spin models, we work with a Hubbard-type model (d -p model) for a typical insulating cuprate La2CuO4 . For the antiferromagnetic ground state within the spin density wave (SDW) mean-field formalism, we calculate the dynamical correlation function within the random-phase approximation (RPA), and then obtain two-magnon excitation spectra by calculating the convolution of it. Coupling between the K -shell hole and the magnons in the intermediate state is calculated by means of diagrammatic perturbation expansion in the Coulomb interaction. The calculated momentum dependence of RIXS spectra agrees well with that of experiments. A notable difference from previous calculations based on the Heisenberg spin models is that RIXS spectra have a large two-magnon weight near the zone center, which may be confirmed by further careful high-resolution experiments.

Postaragonite phases of CaCO3 at lower mantle pressures

NASA Astrophysics Data System (ADS)

Smith, Dean; Lawler, Keith V.; Martinez-Canales, Miguel; Daykin, Austin W.; Fussell, Zachary; Smith, G. Alexander; Childs, Christian; Smith, Jesse S.; Pickard, Chris J.; Salamat, Ashkan

2018-01-01

The stability, structure, and properties of carbonate minerals at lower mantle conditions have significant impact on our understanding of the global carbon cycle and the composition of the interior of the Earth. In recent years there has been significant interest in the behavior of carbonates at lower mantle conditions, specifically in their carbon hybridization, which has relevance for the storage of carbon within the deep mantle. Using high-pressure synchrotron x-ray diffraction in a diamond anvil cell coupled with direct laser heating of CaCO3 using a CO2 laser, we identify a crystalline phase of the material above 40 GPa—corresponding to a lower mantle depth of around 1000 km—which has first been predicted by ab initio structure predictions. The observed s p2 carbon hybridized species at 40 GPa is monoclinic with P 21/c symmetry and is stable up to 50 GPa, above which it transforms into a structure which cannot be indexed by existing known phases. A combination of ab initio random structure search (AIRSS) and quasiharmonic approximation (QHA) calculations are used to re-explore the relative phase stabilities of the rich phase diagram of CaCO3. Nudged elastic band (NEB) calculations are used to investigate the reaction mechanisms between relevant crystal phases of CaCO3 and we postulate that the mineral is capable of undergoing s p2-s p3 hybridization change purely in the P 21/c structure—forgoing the accepted postaragonite P m m n structure.

Polymer-induced phase separation and crystallization in immunoglobulin G solutions.

PubMed

Li, Jianguo; Rajagopalan, Raj; Jiang, Jianwen

2008-05-28

We study the effects of the size of polymer additives and ionic strength on the phase behavior of a nonglobular protein-immunoglobulin G (IgG)-by using a simple four-site model to mimic the shape of IgG. The interaction potential between the protein molecules consists of a Derjaguin-Landau-Verwey-Overbeek-type colloidal potential and an Asakura-Oosawa depletion potential arising from the addition of polymer. Liquid-liquid equilibria and fluid-solid equilibria are calculated by using the Gibbs ensemble Monte Carlo technique and the Gibbs-Duhem integration (GDI) method, respectively. Absolute Helmholtz energy is also calculated to get an initial coexisting point as required by GDI. The results reveal a nonmonotonic dependence of the critical polymer concentration rho(PEG) (*) (i.e., the minimum polymer concentration needed to induce liquid-liquid phase separation) on the polymer-to-protein size ratio q (equivalently, the range of the polymer-induced depletion interaction potential). We have developed a simple equation for estimating the minimum amount of polymer needed to induce the liquid-liquid phase separation and show that rho(PEG) (*) approximately [q(1+q)(3)]. The results also show that the liquid-liquid phase separation is metastable for low-molecular weight polymers (q=0.2) but stable at large molecular weights (q=1.0), thereby indicating that small sizes of polymer are required for protein crystallization. The simulation results provide practical guidelines for the selection of polymer size and ionic strength for protein phase separation and crystallization.

Atomistic Modeling of Nanostructures via the BFS Quantum Approximate Method

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Garces, Jorge E.; Noebe, Ronald D.; Farias, D.

2003-01-01

Ideally, computational modeling techniques for nanoscopic physics would be able to perform free of limitations on the type and number of elements, while providing comparable accuracy when dealing with bulk or surface problems. Computational efficiency is also desirable, if not mandatory, for properly dealing with the complexity of typical nano-strucured systems. A quantum approximate technique, the BFS method for alloys, which attempts to meet these demands, is introduced for the calculation of the energetics of nanostructures. The versatility of the technique is demonstrated through analysis of diverse systems, including multi-phase precipitation in a five element Ni-Al-Ti-Cr-Cu alloy and the formation of mixed composition Co-Cu islands on a metallic Cu(III) substrate.

Electron momentum density and band structure calculations of α- and β-GeTe

NASA Astrophysics Data System (ADS)

Vadkhiya, Laxman; Arora, Gunjan; Rathor, Ashish; Ahuja, B. L.

2011-12-01

We have measured isotropic experimental Compton profile of α-GeTe by employing high energy (662 keV) γ-radiation from a 137Cs isotope. To compare our experiment, we have also computed energy bands, density of states, electron momentum densities and Compton profiles of α- and β-phases of GeTe using the linear combination of atomic orbitals method. The electron momentum density is found to play a major role in understanding the topology of bands in the vicinity of the Fermi level. It is seen that the density functional theory (DFT) with generalised gradient approximation is relatively in better agreement with the experiment than the local density approximation and hybrid Hartree-Fock/DFT.

Proportionality between Doppler noise and integrated signal path electron density validated by differenced S-X range

NASA Technical Reports Server (NTRS)

Berman, A. L.

1977-01-01

Observations of Viking differenced S-band/X-band (S-X) range are shown to correlate strongly with Viking Doppler noise. A ratio of proportionality between downlink S-band plasma-induced range error and two-way Doppler noise is calculated. A new parameter (similar to the parameter epsilon which defines the ratio of local electron density fluctuations to mean electron density) is defined as a function of observed data sample interval (Tau) where the time-scale of the observations is 15 Tau. This parameter is interpreted to yield the ratio of net observed phase (or electron density) fluctuations to integrated electron density (in RMS meters/meter). Using this parameter and the thin phase-changing screen approximation, a value for the scale size L is calculated. To be consistent with Doppler noise observations, it is seen necessary for L to be proportional to closest approach distance a, and a strong function of the observed data sample interval, and hence the time-scale of the observations.

Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism

PubMed Central

Seifitokaldani, Ali; Gheribi, Aïmen E.; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-01-01

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures. PMID:27604551

Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism

NASA Astrophysics Data System (ADS)

Seifitokaldani, Ali; Gheribi, Aïmen E.; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-09-01

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures.

Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism.

PubMed

Seifitokaldani, Ali; Gheribi, Aïmen E; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-09-08

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures.

Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

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

Huš, Matej; Urbic, Tomaz, E-mail: tomaz.urbic@fkkt.uni-lj.si; Munaò, Gianmarco

Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations.more » The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed.« less

Soft Expansion of Double-Real-Virtual Corrections to Higgs Production at N$^3$LO

DOE PAGES

Anastasiou, Charalampos; Duhr, Claude; Dulat, Falko; ...

2015-05-15

We present methods to compute higher orders in the threshold expansion for the one-loop production of a Higgs boson in association with two partons at hadron colliders. This process contributes to the N 3LO Higgs production cross section beyond the soft-virtual approximation. We use reverse unitarity to expand the phase-space integrals in the small kinematic parameters and to reduce the coefficients of the expansion to a small set of master integrals. We describe two methods for the calculation of the master integrals. The first was introduced for the calculation of the soft triple-real radiation relevant to N 3LO Higgs production.more » The second uses a particular factorization of the three body phase-space measure and the knowledge of the scaling properties of the integral itself. Our result is presented as a Laurent expansion in the dimensional regulator, although some of the master integrals are computed to all orders in this parameter.« less

Modeling the adiabatic connection in H2.

PubMed

Peach, Michael J G; Teale, Andrew M; Tozer, David J

2007-06-28

Full configuration interaction (FCI) data are used to quantify the accuracy of approximate adiabatic connection (AC) forms in describing the ground state potential energy curve of H2, within spin-restricted density functional theory (DFT). For each internuclear separation R, accurate properties of the AC are determined from large basis set FCI calculations. The parameters in the approximate AC form are then determined so as to reproduce these FCI values exactly, yielding an exchange-correlation energy expressed entirely in terms of FCI-derived quantities. This is combined with other FCI-derived energy components to give the total electronic energy; comparison with the FCI energy quantifies the accuracy of the AC form. Initial calculations focus on a [1/1]-Padé-based form. The potential energy curve determined using the procedure is a notable improvement over those from existing DFT functionals. The accuracy near equilibrium is quantified by calculating the bond length and vibrational wave numbers; errors in the latter are below 0.5%. The molecule dissociates correctly, which can be traced to the use of virtual orbital eigenvalues in the slope in the noninteracting limit, capturing static correlation. At intermediate R, the potential energy curve exhibits an unphysical barrier, similar to that noted previously using the random phase approximation. Alternative forms of the AC are also considered, paying attention to size extensivity and the behavior in the strong-interaction limit; none provide an accurate potential energy curve for all R, although good accuracy can be achieved near equilibrium. The study demonstrates how data from correlated ab initio calculations can provide valuable information about AC forms and highlight areas where further theoretical progress is required.

Binary Black Hole Late Inspiral: Simulations for Gravitational Wave Observations

NASA Technical Reports Server (NTRS)

Baker, John G.; vanMeter, James R.; Centrella, Joan; Choi, Dae-Il; Kelly, Bernard J.; Koppitz, Michael

2006-01-01

Coalescing binary black hole mergers are expected to be the strongest gravitational wave sources for ground-based interferometers, such as the LIGO, VIRGO, and GEO600, as well as the spacebased interferometer LISA. Until recently it has been impossible to reliably derive the predictions of General Relativity for the final merger stage, which takes place in the strong-field regime. Recent progress in numerical relativity simulations is, however, revolutionizing our understanding of these systems. We examine here the specific case of merging equal-mass Schwarzschild black holes in detail, presenting new simulations in which the black holes start in the late inspiral stage on orbits with very low eccentricity and evolve for approximately 1200M through approximately 7 orbits before merging. We study the accuracy and consistency of our simulations and the resulting gravitational waveforms, which encompass approximately 14 cycles before merger, and highlight the importance of using frequency (rather than time) to set the physical reference when comparing models. Matching our results to PN calculations for the earlier parts of the inspiral provides a combined waveform with less than half a cycle of accumulated phase error through the entire coalescence. Using this waveform, we calculate signal-to-noise ratios (SNRs) for iLIGO, adLIGO, and LISA, highlighting the contributions from the late-inspiral and merger-ringdown parts of the waveform which can now be simulated numerically. Contour plots of SNR as a function of z and M show that adLIGO can achieve SNR 2 10 for some IMBBHs out to z approximately equals 1, and that LISA can see MBBHs in the range 3 x 10(exp 4) approximately < M/Mo approximately < 10(exp 7) at SNR > 100 out to the earliest epochs of structure formation at z > 15.

Plasmon modes of bilayer molybdenum disulfide: a density functional study

NASA Astrophysics Data System (ADS)

Torbatian, Z.; Asgari, R.

2017-11-01

We explore the collective electronic excitations of bilayer molybdenum disulfide (MoS2) using density functional theory together with random phase approximation. The many-body dielectric function and electron energy-loss spectra are calculated using an ab initio based model involving material-realistic physical properties. The electron energy-loss function of the bilayer MoS2 system is found to be sensitive to either electron or hole doping and this is due to the fact that the Kohn-Sham band dispersions are not symmetric for energies above and below the zero Fermi level. Three plasmon modes are predicted, a damped high-energy mode, one optical mode (in-phase mode) for which the plasmon dispersion exhibits \\sqrt q in the long wavelength limit originating from low-energy electron scattering and finally a highly damped acoustic mode (out-of-phase mode).

Physicochemical characterization of point defects in fluorine doped tin oxide films

NASA Astrophysics Data System (ADS)

Akkad, Fikry El; Joseph, Sudeep

2012-07-01

The physical and chemical properties of spray deposited FTO films are studied using FESEM, x-ray diffraction (XRD), x-ray photoelectron spectroscopy (XPS), electrical and optical measurements. The results of XRD measurements showed that the films are polycrystalline (grain size 20-50 nm) with Rutile structure and mixed preferred orientation along the (200) and (110) planes. An angular shift of the XRD peaks after F-doping is observed and interpreted as being due to the formation of substitutional fluorine defects (FO) in presence of high concentration of oxygen vacancies (VO) that are electrically neutral. The electrical neutrality of oxygen vacancies is supported by the observation that the electron concentration n is two orders of magnitude lower than the VO concentration calculated from chemical analyses using XPS measurements. It is shown that an agreement between XPS, XRD, and Hall effect results is possible provided that the degree of deviation from stoichiometry is calculated with the assumption that the major part of the bulk carbon content is involved in O-C bonds. High temperature thermal annealing is found to cause an increase in the FO concentration and a decrease in both n and VO concentrations with the increase of the annealing temperature. These results could be interpreted in terms of a high temperature chemical exchange reaction between the SnO2 matrix and a precipitated fluoride phase. In this reaction, fluorine is released to the matrix and Sn is trapped by the fluoride phase, thus creating substitutional fluorine FO and tin vacancy VSn defects. The enthalpy of this reaction is determined to be approximately 2.4 eV while the energy of formation of a VSn through the migration of SnSn host atom to the fluoride phase is approximately 0.45 eV.

Sensitivity of the human circadian pacemaker to nocturnal light: melatonin phase resetting and suppression

NASA Technical Reports Server (NTRS)

Zeitzer, J. M.; Dijk, D. J.; Kronauer, R.; Brown, E.; Czeisler, C.

2000-01-01

Ocular exposure to early morning room light can significantly advance the timing of the human circadian pacemaker. The resetting response to such light has a non-linear relationship to illuminance. The dose-response relationship of the human circadian pacemaker to late evening light of dim to moderate intensity has not been well established. Twenty-three healthy young male and female volunteers took part in a 9 day protocol in which a single experimental light exposure6.5 h in duration was given in the early biological night. The effects of the light exposure on the endogenous circadian phase of the melatonin rhythm and the acute effects of the light exposure on plasma melatonin concentration were calculated. We demonstrate that humans are highly responsive to the phase-delaying effects of light during the early biological night and that both the phase resetting response to light and the acute suppressive effects of light on plasma melatonin follow a logistic dose-response curve, as do many circadian responses to light in mammals. Contrary to expectations, we found that half of the maximal phase-delaying response achieved in response to a single episode of evening bright light ( approximately 9000 lux (lx)) can be obtained with just over 1 % of this light (dim room light of approximately 100 lx). The same held true for the acute suppressive effects of light on plasma melatonin concentrations. This indicates that even small changes in ordinary light exposure during the late evening hours can significantly affect both plasma melatonin concentrations and the entrained phase of the human circadian pacemaker.

Comment on “Modeling of opposition effects with ensembles of clusters: Interplay of various scattering mechanisms” by Elena V. Petrova, Victor P. Tishkovets, Klaus Jockers, 2007 [Icarus 188, 233 245

NASA Astrophysics Data System (ADS)

Shkuratov, Yuriy G.; Zubko, Evgenij S.

2008-04-01

We show that the mechanism called "near-field effect" [e.g., Petrova, E.V., Tishkovets, V.P., Jockers, K., 2007. Icarus 188, 233-245], which is used to explain wide-phase-angle negative polarization branch observed for planetary regoliths and cometary comas, is not realistic as it contradicts laboratory experiments and results of modeling with discrete dipole approximation calculations.

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

Verma, U. P.; Nayak, V.

Quantum mechanical first principle calculations have been performed to study the electronic and structural properties of TiN and TiAs in zinc blende (ZB) and rock salt (RS) structures. The full-potential linearized augmented plane wave (FP-LAPW) method has been used within the framework of density functional theory (DFT). The exchange correlation functional has been solved employing generalized gradient approximation (GGA). Our predicted results for lattice constants are in good agreement with the earlier findings. The electronic band structures of TiX are metallic in both the phases.

Planets as background noise sources in free space optical communications

NASA Technical Reports Server (NTRS)

Katz, J.

1986-01-01

Background noise generated by planets is the dominant noise source in most deep space direct detection optical communications systems. Earlier approximate analyses of this problem are based on simplified blackbody calculations and can yield results that may be inaccurate by up to an order of magnitude. Various other factors that need to be taken into consideration, such as the phase angle and the actual spectral dependence of the planet albedo, in order to obtain a more accurate estimate of the noise magnitude are examined.

Continuous opacity from Ne^-

NASA Astrophysics Data System (ADS)

John, T. L.

1996-04-01

Free-free absorption coefficients of the negative neon ion are calculated by the phase-shift approximation based on multiconfiguration Hartree-Fock continuum wave functions. These wave functions accurately account for electron-neon correlation and polarization, and yield scattering cross-sections in excellent agreement with the latest experimental values. The coefficients are expected to give the best current estimates of Ne^- continuous absorption. We find that Ne^- makes only a small contribution (less than 0.3 per cent) to stellar opacities, including hydrogen-deficient stars with enhanced Ne abundances.

Testing strong-segregation theory against self-consistent-field theory for block copolymer melts

NASA Astrophysics Data System (ADS)

Matsen, M. W.

2001-06-01

We introduce a highly efficient self-consistent-field theory (SCFT) method for examining the cylindrical and spherical block copolymer morphologies using a standard unit cell approximation (UCA). The method is used to calculate the classical diblock copolymer phase boundaries deep into the strong-segregation regime, where they can be compared with recent improvements to strong-segregation theory (SST). The comparison suggests a significant discrepancy between the two theories indicating that our understanding of strongly stretched polymer brushes is still incomplete.

The Space-Time Scales of Variability in Oceanic Thermal Structure Off the Central California Coast.

DTIC Science & Technology

1983-12-01

SST and sea- surface salinity (SSS) boundaries extracted from the shipboard (2m) thermalsalinograph (T/S) records (Figs. 23, 24, and 25). For these... extracted for comparison. At 175m the density gradient is sufficient to support vigorous internal wave activity in this region. As a result, the predominant... VB2 (VB squared) profiles were calculated from density profiles taken from each phase at a common location (Fig. 149). The location is approximately

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

Bisti, F.; Stroppa, A.; Picozzi, S.

The electronic structure of Croconic Acid in the condensed phase has been studied by comparing core level and valence band x-ray photoelectron spectroscopy experiments and first principles density functional theory calculations using the Heyd-Scuseria-Ernzerhof screened hybrid functional and the GW approximation. By exploring the photoemission spectra for different deposition thicknesses, we show how the formation of the hydrogen bond network modifies the O 1s core level lineshape. Moreover, the valence band can be explained only if the intermolecular interactions are taken into account in the theoretical approach.

Ab initio study for the IR spectroscopy of PbTiO3 and PbZrO3, primary blocks of PbZr1‑x Ti x O3

NASA Astrophysics Data System (ADS)

Peperstraete, Yoann; Amzallag, Emilie; Tétot, Robert; Roy, Pascale

2018-05-01

PbTiO3 (PT) and PbZrO3 (PZ) are the two primary blocks of the solid solution PbZr1‑x Ti x O3 (PZT). They can be modelled in different ways; but, in order to do comparable DFT calculations on PZT, with different values of x, one must find a unique method that can be used for both PT and PZ. In particular, we want to evaluate their vibrational properties to compare them with experimental data. Density functional theory (DFT) is used to perform structure geometry optimizations and electronic structure calculations, both on low- and high-temperature phase. Then, harmonic vibrational frequencies of their low-temperature phase are determined for transverse and longitudinal optical (TO & LO) phonons. Moreover, a detailed study of the eigenvectors shows that accurate calculations are necessary to correctly interpret and understand the IR spectra. In the end, the comparison of our theoretical results with previous experimental and theoretical data confirm the strong potential of the SOGGA (second-order generalized gradient approximation) functional to correctly describe PT, PZ and, hopefully, PZT; especially their structural and vibrational properties.

High pressure ices.

PubMed

Hermann, Andreas; Ashcroft, N W; Hoffmann, Roald

2012-01-17

H(2)O will be more resistant to metallization than previously thought. From computational evolutionary structure searches, we find a sequence of new stable and meta-stable structures for the ground state of ice in the 1-5 TPa (10 to 50 Mbar) regime, in the static approximation. The previously proposed Pbcm structure is superseded by a Pmc2(1) phase at p = 930 GPa, followed by a predicted transition to a P2(1) crystal structure at p = 1.3 TPa. This phase, featuring higher coordination at O and H, is stable over a wide pressure range, reaching 4.8 TPa. We analyze carefully the geometrical changes in the calculated structures, especially the buckling at the H in O-H-O motifs. All structures are insulating--chemistry burns a deep and (with pressure increase) lasting hole in the density of states near the highest occupied electronic levels of what might be component metallic lattices. Metallization of ice in our calculations occurs only near 4.8 TPa, where the metallic C2/m phase becomes most stable. In this regime, zero-point energies much larger than typical enthalpy differences suggest possible melting of the H sublattice, or even the entire crystal.

Absorbing states in a catalysis model with anti-Arrhenius behavior.

PubMed

de Andrade, M F; Figueiredo, W

2012-04-28

We study a model of heterogeneous catalysis with competitive reactions between two monomers A and B. We assume that reactions are dependent on temperature and follow an anti-Arrhenius mechanism. In this model, a monomer A can react with a nearest neighbor monomer A or B, however, reactions between monomers of type B are not allowed. We assume attractive interactions between nearest neighbor monomers as well as between monomers and the catalyst. Through mean-field calculations, at the level of site and pair approximations, and extensive Monte Carlo simulations, we determine the phase diagram of the model in the plane y(A) versus temperature, where y(A) is the probability that a monomer A reaches the catalyst. The model exhibits absorbing and active phases separated by lines of continuous phase transitions. We calculate the static, dynamic, and spreading exponents of the model, and despite the absorbing state be represented by many different microscopic configurations, the model belongs to the directed percolation universality class in two dimensions. Both reaction mechanisms, Arrhenius and anti-Arrhenius, give the same set of critical exponents and do not change the nature of the universality class of the catalytic models.

Development of a S/w System for Relative Positioning Using GPS Carrier Phase

NASA Astrophysics Data System (ADS)

Ahn, Yong-Won; Kim, Chun-Hwey; Park, Pil-Ho; Park, Jong-Uk; Jo, Jeong-Ho

1997-12-01

We developed a GPS phase data processing S/W system which calculates baseline vectors and distances between two points located in the surface of the Earth. For this development a Double-Difference method and L1 carrier phase data from GPS(Global Positioning System) were used. This S/W system consists of four main parts : satellite position calculation, Single-Difference equation, Double-Difference equation, and correlation. To verify our S/W, we fixed KAO(N36.37, E127.37, H77.61m), one of the International GPS Services for Geodynamics, which is located at Tae-Jon, and we measured baseline vectors and relative distances with data from observations at approximate baseline distances of 2.7, 42.1, 81.1, 146.6km. Then we compared the vectors and distances with the data which we obtained from the GPSurvery S/W system, with the L1/L2 ION-Free method and broadcast ephemeris. From the comparison of the vectors and distances with the data from the GPSurvey S/W system, we found baseline vectors X, Y, Z and baseline distances matched well within the extent of 50cm and 10cm, respectively.

Renormalization of effective interactions in a negative charge transfer insulator

NASA Astrophysics Data System (ADS)

Seth, Priyanka; Peil, Oleg E.; Pourovskii, Leonid; Betzinger, Markus; Friedrich, Christoph; Parcollet, Olivier; Biermann, Silke; Aryasetiawan, Ferdi; Georges, Antoine

2017-11-01

We compute from first principles the effective interaction parameters appropriate for a low-energy description of the rare-earth nickelate LuNiO3 involving the partially occupied eg states only. The calculation uses the constrained random-phase approximation and reveals that the effective on-site Coulomb repulsion is strongly reduced by screening effects involving the oxygen-p and nickel-t2 g states. The long-range component of the effective low-energy interaction is also found to be sizable. As a result, the effective on-site interaction between parallel-spin electrons is reduced down to a small negative value. This validates effective low-energy theories of these materials that were proposed earlier. Electronic structure methods combined with dynamical mean-field theory are used to construct and solve an appropriate low-energy model and explore its phase diagram as a function of the on-site repulsion and Hund's coupling. For the calculated values of these effective interactions, we find that in agreement with experiments, LuNiO3 is a metal without disproportionation of the eg occupancy when considered in its orthorhombic structure, while the monoclinic phase is a disproportionated insulator.

Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films

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

Wolloch, M.; Gruner, M. E.; Keune, W.

2016-11-01

We present phonon dispersions, element-resolved vibrational density of states (VDOS) and corresponding thermodynamic properties obtained by a combination of density functional theory (DFT) and nuclear resonant inelastic x-ray scattering (NRIXS) across the metamagnetic transition of B2 FeRh in the bulk material and thin epitaxial films. We see distinct differences in the VDOS of the antiferromagnetic (AF) and ferromagnetic (FM) phases, which provide a microscopic proof of strong spin-phonon coupling in FeRh. The FM VDOS exhibits a particular sensitivity to the slight tetragonal distortions present in epitaxial films, which is not encountered in the AF phase. This results in a notablemore » change in lattice entropy, which is important for the comparison between thin film and bulk results. Our calculations confirm the recently reported lattice instability in the AF phase. The imaginary frequencies at the X point depend critically on the Fe magnetic moment and atomic volume. Analyzing these nonvibrational modes leads to the discovery of a stable monoclinic ground-state structure, which is robustly predicted from DFT but not verified in our thin film experiments. Specific heat, entropy, and free energy calculated within the quasiharmonic approximation suggest that the new phase is possibly suppressed because of its relatively smaller lattice entropy. In the bulk phase, lattice vibrations contribute with the same sign and in similar magnitude to the isostructural AF-FM phase transition as excitations of the electronic and magnetic subsystems demonstrating that lattice degrees of freedom need to be included in thermodynamic modeling.« less

SCATTERING OF SLOW NEUTRONS FROM PROPANE GAS

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

Strong, K.A.; Marshall, G.D.; Brugger, R.M.

1962-02-01

Measurements of the partial differential neutron scattering cross sections for room-temperature propane gas are reported. These measurements were made at incident energies of 0.0l01, 0.0254, 0.0736, and 0.102 ev at seven scattering angles between 16.3 and 84.7 deg using the Materials Testing Reactor phased chopper velocity selector. The data are convented to the scattering-law presentation and compared with three theoretical calculations: The ideal gas, using an effective mass obtained from an average of the mass tensors for the three types of H atoms in propane, gives poor agreement. The Krieger-Nelkin approximation, which includes the effect of zero-point vibrations, gives limitedmore » agreement for energy transfer less than 0.5 k/sub b/T at intermediate momentum transfers. At large momentum transfers where vibrational effects become important it underestimates the cross section. A modification of the Krieger- Nelkin theory that includes the effects of single-quantum transitions from the three lowest vibratlonal states gives better agreement. The discrepancies still present at large momentum and energy transfers are attributed to an uncertainty in the methylgroup barrier height for the three lowest energy modes, to the harmonlc oscillator approximation for these modes, and to the approximate molecular orientation averaging used in the calculation. (auth)« less

Correcting Gravitational Deformation at the Tianma Radio Telescope

NASA Astrophysics Data System (ADS)

Dong, Jian; Zhong, Weiye; Wang, Jinqing; Liu, Qinghui; Shen, Zhiqiang

2018-04-01

The primary reflector of the Tianma Radio Telescope (TMRT) distorts due to gravity, which dramatically reduces the aperture efficiency of high-frequency observations. A technique known as outof-focus holography (OOF) has been developed to measure gravitational deformation. However, the TMRT has a shaped dual-reflector optical system, so the OOF technique cannot be used directly. An extended OOF (e-OOF) technique that can be used for a shaped telescope is proposed. A new calculation method is developed to calculate the extra phase and illumination. A new measurement strategy is proposed that uses only one feed, reduces the length of the scan pattern, and allows the telescope to scan smoothly at low speed. At the TMRT, the time required for each measurement is under 20 min, the achieved accuracy is approximately 50 μm, and the repeatability is sufficient. We have acquired a model for the gravitational deformation of the TMRT. After applying the model, there is a 150%-400% improvement in the aperture efficiency at low and high elevations. The model flattens the gain curve between 15°-80° elevations with an aperture efficiency of approximately 52%. The final weighted root-mean-square error is approximately 270 μm. The e-OOF technique reduces the constraints on the telescopes.

A Model for the Quiescent Phase of the Recurrent Nova U Scorpii.

PubMed

Hachisu; Kato; Kato; Matsumoto; Nomoto

2000-05-10

A theoretical light curve is constructed for the quiescent phase of the recurrent nova U Scorpii in order to resolve the existing distance discrepancy between the outbursts (d approximately 6 kpc) and the quiescences (d approximately 14 kpc). Our U Sco model consists of a very massive white dwarf (WD), an accretion disk (ACDK) with a flaring-up rim, and a lobe-filling, slightly evolved, main-sequence star (MS). The model properly includes an accretion luminosity of the WD, a viscous luminosity of the ACDK, and a reflection effect of the MS and the ACDK irradiated by the WD photosphere. The B light curve is well reproduced by a model of 1.37 M middle dot in circle WD + 1.5 M middle dot in circle MS (0.8-2.0 M middle dot in circle MS is acceptable) with an ACDK having a flaring-up rim and the inclination angle of the orbit i approximately 80&j0;. The calculated color is rather blue (B-V approximately 0.0) for a suggested mass accretion rate of 2.5x10-7 M middle dot in circle yr-1, thus indicating a large color excess of E(B-V) approximately 0.56 with the observational color of B-V=0.56 in quiescence. Such a large color excess corresponds to an absorption of AV approximately 1.8 and AB approximately 2.3, which reduces the distance to 6-8 kpc. This is in good agreement with the distance estimation of 4-6 kpc for the latest outburst. Such a large intrinsic absorption is very consistent with the recently detected period change of U Sco, which is indicating a mass outflow of approximately 3x10-7 M middle dot in circle yr-1 through the outer Lagrangian points in quiescence.

Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

NASA Astrophysics Data System (ADS)

Habershon, Scott; Manolopoulos, David E.

2009-12-01

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

PubMed

Habershon, Scott; Manolopoulos, David E

2009-12-28

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides

NASA Astrophysics Data System (ADS)

Hinuma, Yoyo; Hayashi, Hiroyuki; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu

2017-09-01

High-throughput first-principles calculations based on density functional theory (DFT) are a powerful tool in data-oriented materials research. The choice of approximation to the exchange-correlation functional is crucial as it strongly affects the accuracy of DFT calculations. This study compares performance of seven approximations, six of which are based on Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) with and without Hubbard U and van der Waals corrections (PBE, PBE+U, PBED3, PBED3+U, PBEsol, and PBEsol+U), and the strongly constrained and appropriately normed (SCAN) meta-GGA on the energetics and crystal structure of elementary substances and binary oxides. For the latter, only those with closed-shell electronic structures are considered, examples of which include C u2O , A g2O , MgO, ZnO, CdO, SnO, PbO, A l2O3 , G a2O3 , I n2O3 , L a2O3 , B i2O3 , Si O2 , Sn O2 , Pb O2 , Ti O2 , Zr O2 , Hf O2 , V2O5 , N b2O5 , T a2O5 , Mo O3 , and W O3 . Prototype crystal structures are selected from the Inorganic Crystal Structure Database (ICSD) and cation substitution is used to make a set of existing and hypothetical oxides. Two indices are proposed to quantify the extent of lattice and internal coordinate relaxation during a calculation. The former is based on the second invariant and determinant of the transformation matrix of basis vectors from before relaxation to after relaxation, and the latter is derived from shifts of internal coordinates of atoms in the unit cell. PBED3, PBEsol, and SCAN reproduce experimental lattice parameters of elementary substances and oxides well with few outliers. Notably, PBEsol and SCAN predict the lattice parameters of low dimensional structures comparably well with PBED3, even though these two functionals do not explicitly treat van der Waals interactions. SCAN gives formation enthalpies and Gibbs free energies closest to experimental data, with mean errors (MEs) of 0.01 and -0.04 eV, respectively, and root-mean-square errors (RMSEs) are both 0.07 eV. In contrast, all GGAs including those with Hubbard U and van der Waals corrections give 0.1 to 0.2 eV MEs and at least 0.11 eV RMSEs. Phonon contributions of solid phases to the formation enthalpies and Gibbs free energies are estimated to be small at less than ˜0.1 eV/atom within the quasiharmonic approximation. The same crystal structure appears as the lowest energy polymorph with different approximations in most of the investigated binary oxides. However, there are some systems where the choice of approximation significantly affects energy differences between polymorphs, or even the order of stability between phases. SCAN is the most reasonable regarding relative energies between polymorphs. The calculated transition pressure between polymorphs of ZnO and Sn O2 is closest to experimental values when PBED3, PBEsol (also PBED3+U and PBEsol+U for ZnO), and SCAN are employed. In summary, SCAN appears to be the best choice among the seven approximations based on the analysis of the energetics and crystal structure of binary oxides, while PBEsol is the best among the GGAs considered and shows a comparably good performance with SCAN for many cases. The use of PBEsol+U alongside PBEsol is also a reasonable choice, given that U corrections are required for several materials to qualitatively reproduce their electronic structures.

Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems

PubMed Central

Send, Robert; Kaila, Ville R. I.; Sundholm, Dage

2011-01-01

We investigate how the reduction of the virtual space affects coupled-cluster excitation energies at the approximate singles and doubles coupled-cluster level (CC2). In this reduced-virtual-space (RVS) approach, all virtual orbitals above a certain energy threshold are omitted in the correlation calculation. The effects of the RVS approach are assessed by calculations on the two lowest excitation energies of 11 biochromophores using different sizes of the virtual space. Our set of biochromophores consists of common model systems for the chromophores of the photoactive yellow protein, the green fluorescent protein, and rhodopsin. The RVS calculations show that most of the high-lying virtual orbitals can be neglected without significantly affecting the accuracy of the obtained excitation energies. Omitting all virtual orbitals above 50 eV in the correlation calculation introduces errors in the excitation energies that are smaller than 0.1 eV . By using a RVS energy threshold of 50 eV , the CC2 calculations using triple-ζ basis sets (TZVP) on protonated Schiff base retinal are accelerated by a factor of 6. We demonstrate the applicability of the RVS approach by performing CC2∕TZVP calculations on the lowest singlet excitation energy of a rhodopsin model consisting of 165 atoms using RVS thresholds between 20 eV and 120 eV. The calculations on the rhodopsin model show that the RVS errors determined in the gas-phase are a very good approximation to the RVS errors in the protein environment. The RVS approach thus renders purely quantum mechanical treatments of chromophores in protein environments feasible and offers an ab initio alternative to quantum mechanics∕molecular mechanics separation schemes. PMID:21663351

Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems.

PubMed

Send, Robert; Kaila, Ville R I; Sundholm, Dage

2011-06-07

We investigate how the reduction of the virtual space affects coupled-cluster excitation energies at the approximate singles and doubles coupled-cluster level (CC2). In this reduced-virtual-space (RVS) approach, all virtual orbitals above a certain energy threshold are omitted in the correlation calculation. The effects of the RVS approach are assessed by calculations on the two lowest excitation energies of 11 biochromophores using different sizes of the virtual space. Our set of biochromophores consists of common model systems for the chromophores of the photoactive yellow protein, the green fluorescent protein, and rhodopsin. The RVS calculations show that most of the high-lying virtual orbitals can be neglected without significantly affecting the accuracy of the obtained excitation energies. Omitting all virtual orbitals above 50 eV in the correlation calculation introduces errors in the excitation energies that are smaller than 0.1 eV. By using a RVS energy threshold of 50 eV, the CC2 calculations using triple-ζ basis sets (TZVP) on protonated Schiff base retinal are accelerated by a factor of 6. We demonstrate the applicability of the RVS approach by performing CC2/TZVP calculations on the lowest singlet excitation energy of a rhodopsin model consisting of 165 atoms using RVS thresholds between 20 eV and 120 eV. The calculations on the rhodopsin model show that the RVS errors determined in the gas-phase are a very good approximation to the RVS errors in the protein environment. The RVS approach thus renders purely quantum mechanical treatments of chromophores in protein environments feasible and offers an ab initio alternative to quantum mechanics/molecular mechanics separation schemes. © 2011 American Institute of Physics

Spectral factorization of wavefields and wave operators

NASA Astrophysics Data System (ADS)

Rickett, James Edward

Spectral factorization is the problem of finding a minimum-phase function with a given power spectrum. Minimum phase functions have the property that they are causal with a causal (stable) inverse. In this thesis, I factor multidimensional systems into their minimum-phase components. Helical boundary conditions resolve any ambiguities over causality, allowing me to factor multi-dimensional systems with conventional one-dimensional spectral factorization algorithms. In the first part, I factor passive seismic wavefields recorded in two-dimensional spatial arrays. The result provides an estimate of the acoustic impulse response of the medium that has higher bandwidth than autocorrelation-derived estimates. Also, the function's minimum-phase nature mimics the physics of the system better than the zero-phase autocorrelation model. I demonstrate this on helioseismic data recorded by the satellite-based Michelson Doppler Imager (MDI) instrument, and shallow seismic data recorded at Long Beach, California. In the second part of this thesis, I take advantage of the stable-inverse property of minimum-phase functions to solve wave-equation partial differential equations. By factoring multi-dimensional finite-difference stencils into minimum-phase components, I can invert them efficiently, facilitating rapid implicit extrapolation without the azimuthal anisotropy that is observed with splitting approximations. The final part of this thesis describes how to calculate diagonal weighting functions that approximate the combined operation of seismic modeling and migration. These weighting functions capture the effects of irregular subsurface illumination, which can be the result of either the surface-recording geometry, or focusing and defocusing of the seismic wavefield as it propagates through the earth. Since they are diagonal, they can be easily both factored and inverted to compensate for uneven subsurface illumination in migrated images. Experimental results show that applying these weighting functions after migration leads to significantly improved estimates of seismic reflectivity.

Phase diagram and equation of state of praseodymium at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Baer, Bruce J.; Cynn, Hyunchae; Iota, Valentin; Yoo, Choong-Shik; Shen, Guoyin

2003-04-01

The phase diagram for praseodymium (Pr) has been determined for pressures between 5 and 60 GPa and temperatures between 295 and 830 K using both in situ energy- and angle-dispersive x-ray diffraction with externally heated diamond-anvil cells. Mineral oil and argon were alternatively used as pressure media in order to compare conflicting results in the literature and to ensure the validity of mineral oil as an inert medium. Evidence for the presence of an, as yet, unidentified phase (denoted Pr-VI) above 675 K has been observed, whereas no compelling evidence has been observed for the existence of the recently reported monoclinic phase (Pr-V). The new constraints of the phase diagram, therefore, suggest that the phase transitions occur as Pr-I(dhcp)→Pr-II(fcc)→Pr-VI→Pr-IV(α-U) above approximately 700 K. Additionally, there is a Pr-III(distorted fcc), Pr-VI, and Pr-IV triple point at approximately 675 K and 23.8 GPa. Temperature-dependent equations of state have been determined, allowing the temperature-dependent volume collapse at the transition between Pr-III and Pr-IV to be calculated. We report a linear decrease of the volume collapse along the Pr-III to Pr-IV boundary with temperature, ΔV/V (%)=16.235-0.0156[T(K)]; the extrapolation indicates that the volume collapse should vanish well below the melting point. With the temperature-dependent equation of state data and new phase diagram we demonstrate that the volume collapse can be accounted for by a change in the multiplicity of Pr atoms as the f electrons go from localized to itinerant.

Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2003-01-01

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

Scrutinization of thermal radiation, viscous dissipation and Joule heating effects on Marangoni convective two-phase flow of Casson fluid with fluid-particle suspension

NASA Astrophysics Data System (ADS)

Mahanthesh, B.; Gireesha, B. J.

2018-03-01

The impact of Marangoni convection on dusty Casson fluid boundary layer flow with Joule heating and viscous dissipation aspects is addressed. The surface tension is assumed to vary linearly with temperature. Physical aspects of magnetohydrodynamics and thermal radiation are also accounted. The governing problem is modelled under boundary layer approximations for fluid phase and dust particle phase and then Runge-Kutta-Fehlberg method based numeric solutions are established. The momentum and heat transport mechanisms are focused on the result of distinct governing parameters. The Nusselt number is also calculated. It is established that the rate of heat transfer can be enhanced by suspending dust particles in the base fluid. The temperature field of fluid phase and temperature of dust phase are quite reverse for thermal dust parameter. The radiative heat, viscous dissipation and Joule heating aspects are constructive for thermal fields of fluid and dust phases. The velocity of dusty Casson fluid dominates the velocity of dusty fluid while this trend is opposite in the case of temperature. Moreover qualitative behaviour of fluid phase and dust phase temperature/velocity are similar.

Duality, Gauge Symmetries, Renormalization Groups and the BKT Transition

NASA Astrophysics Data System (ADS)

José, Jorge V.

2017-03-01

In this chapter, I will briefly review, from my own perspective, the situation within theoretical physics at the beginning of the 1970s, and the advances that played an important role in providing a solid theoretical and experimental foundation for the Berezinskii-Kosterlitz-Thouless theory (BKT). Over this period, it became clear that the Abelian gauge symmetry of the 2D-XY model had to be preserved to get the right phase structure of the model. In previous analyses, this symmetry was broken when using low order calculational approximations. Duality transformations at that time for two-dimensional models with compact gauge symmetries were introduced by José, Kadanoff, Nelson and Kirkpatrick (JKKN). Their goal was to analyze the phase structure and excitations of XY and related models, including symmetry breaking fields which are experimentally important. In a separate context, Migdal had earlier developed an approximate Renormalization Group (RG) algorithm to implement Wilson’s RG for lattice gauge theories. Although Migdal’s RG approach, later extended by Kadanoff, did not produce a true phase transition for the XY model, it almost did asymptotically in terms of a non-perturbative expansion in the coupling constant with an essential singularity. Using these advances, including work done on instantons (vortices), JKKN analyzed the behavior of the spin-spin correlation functions of the 2D XY-model in terms of an expansion in temperature and vortex-pair fugacity. Their analysis led to a perturbative derivation of RG equations for the XY model which are the same as those first derived by Kosterlitz for the two-dimensional Coulomb gas. JKKN’s results gave a theoretical formulation foundation and justification for BKT’s sound physical assumptions and for the validity of their calculational approximations that were, in principle, strictly valid only at very low temperatures, away from the critical TBKT temperature. The theoretical predictions were soon tested successfully against experimental results on superfluid helium films. The success of the BKT theory also gave one of the first quantitative proofs of the validity of the RG theory.

Duality, Gauge Symmetries, Renormalization Groups and the BKT Transition

NASA Astrophysics Data System (ADS)

José, Jorge V.

2013-06-01

In this chapter, I will briefly review, from my own perspective, the situation within theoretical physics at the beginning of the 1970s, and the advances that played an important role in providing a solid theoretical and experimental foundation for the Berezinskii-Kosterlitz-Thouless theory (BKT). Over this period, it became clear that the Abelian gauge symmetry of the 2D-XY model had to be preserved to get the right phase structure of the model. In previous analyses, this symmetry was broken when using low order calculational approximations. Duality transformations at that time for two-dimensional models with compact gauge symmetries were introduced by José, Kadanoff, Nelson and Kirkpatrick (JKKN). Their goal was to analyze the phase structure and excitations of XY and related models, including symmetry breaking fields which are experimentally important. In a separate context, Migdal had earlier developed an approximate Renormalization Group (RG) algorithm to implement Wilson's RG for lattice gauge theories. Although Migdal's RG approach, later extended by Kadanoff, did not produce a true phase transition for the XY model, it almost did asymptotically in terms of a non-perturbative expansion in the coupling constant with an essential singularity. Using these advances, including work done on instantons (vortices), JKKN analyzed the behavior of the spin-spin correlation functions of the 2D XY-model in terms of an expansion in temperature and vortex-pair fugacity. Their analysis led to a perturbative derivation of RG equations for the XY model which are the same as those first derived by Kosterlitz for the two-dimensional Coulomb gas. JKKN's results gave a theoretical formulation foundation and justification for BKT's sound physical assumptions and for the validity of their calculational approximations that were, in principle, strictly valid only at very low temperatures, away from the critical TBKT temperature. The theoretical predictions were soon tested successfully against experimental results on superfluid helium films. The success of the BKT theory also gave one of the first quantitative proofs of the validity of the RG theory...

Use of the ( e , e prime n ) reaction to study the giant multipole resonances in sup 116 Sn

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

Miskimen, R.A.; Ammons, E.A.; Arruda-Neto, J.D.T.

1991-04-01

The giant multipole resonances in {sup 116}Sn have been studied using the ({ital e},{ital e}{prime}{ital n}) reaction. Data were taken at effective momentum transfers of 0.37, 0.45, and 0.55 fm{sup {minus}1} and a multipole analysis of the data was performed. The inferred multipole strength functions identify the {ital E}2 and {ital E}0 resonances as distinct peaks at 12.2 and 17.9 MeV, respectively. The energy-weighted sum-rule strengths for the {ital E}2 and {ital E}0 resonances, obtained using a Lorentzian fit to the data, are 34{plus minus}13% and 93{plus minus}37%. When compared with results from alpha scattering and pion scattering the sum-rulemore » strengths exhibit approximate agreement, but the {ital E}0 strength identified in this measurement lies at higher excitation energy, consistent with the trend observed in heavier nuclei. The ({ital e},{ital e}{prime}{ital n}) data are compared with a continuum random phase approximation (RPA) calculation of the {ital E}2 and {ital E}0 strengths, and with an open-shell RPA calculation of the {ital E}2 strength. Both calculations disagree with the data in the region of the {ital E}2 resonance.« less

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids—The renormalized ALDA and electron gas kernels

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

Patrick, Christopher E., E-mail: chripa@fysik.dtu.dk; Thygesen, Kristian S., E-mail: thygesen@fysik.dtu.dk

2015-09-14

We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set of model exchange-correlation kernels originally derived for the homogeneous electron gas (HEG), including the recently introduced renormalized adiabatic local-density approximation (rALDA) and also kernels which (a) satisfy known exact limits of the HEG, (b) carry a frequency dependence, or (c) display a 1/k{sup 2} divergence for small wavevectors. After generalizing the kernels to inhomogeneous systems through a reciprocal-space averaging procedure, we calculate the lattice constants and bulk moduli of a testmore » set of 10 solids consisting of tetrahedrally bonded semiconductors (C, Si, SiC), ionic compounds (MgO, LiCl, LiF), and metals (Al, Na, Cu, Pd). We also consider the atomization energy of the H{sub 2} molecule. We compare the results calculated with different kernels to those obtained from the random-phase approximation (RPA) and to experimental measurements. We demonstrate that the model kernels correct the RPA’s tendency to overestimate the magnitude of the correlation energy whilst maintaining a high-accuracy description of structural properties.« less

On the Angular Dependence of the Vicinal Fluorine-Fluorine Coupling Constant in 1,2-Difluoroethane:  Deviation from a Karplus-like Shape.

PubMed

Provasi, Patricio F; Sauer, Stephan P A

2006-07-01

The angular dependence of the vicinal fluorine-fluorine coupling constant, (3)JFF, for 1,2-difluoroethane has been investigated with several polarization propagator methods. (3)JFF and its four Ramsey contributions were calculated using the random phase approximation (RPA), its multiconfigurational generalization, and both second-order polarization propagator approximations (SOPPA and SOPPA(CCSD)), using locally dense basis sets. The geometries were optimized for each dihedral angle at the level of density functional theory using the B3LYP functional and fourth-order Møller-Plesset perturbation theory. The resulting coupling constant curves were fitted to a cosine series with 8 coefficients. Our results are compared with those obtained previously and values estimated from experiment. It is found that the inclusion of electron correlation in the calculation of (3)JFF reduces the absolute values. This is mainly due to changes in the FC contribution, which for dihedral angles around the trans conformation even changes its sign. This sign change is responsible for the breakdown of the Karplus-like curve.

IV INTERNATIONAL CONFERENCE ON ATOM AND MOLECULAR PULSED LASERS (AMPL'99): Discharge characteristics in a nonchain HF(DF) laser

NASA Astrophysics Data System (ADS)

Apollonov, V. V.; Kazantsev, S. Yu; Saifulin, A. V.; Firsov, K. N.

2000-06-01

It is found that for SF6—hydrocarbon (deuterocarbon) mixtures having a composition typical for nonchain HF(DF) lasers, the electric field strength reduced to the partial pressure of SF6 (pSF6) in the quasistationary phase of a volume self-sustained discharge (E/pSF6)st=92 V m-1 Pa-1 is close to the known critical value (E/p)cr=89 V m-1 Pa-1, which is specified by the condition that the electron-impact ionisation rate of SF6 is equal to the rate of electron attachment to SF6 molecules. This testifies to the decisive role of these two processes and allows the use of the known approximations of the effective ionisation coefficient and the electron drift velocity for pure SF6 when calculating the discharge characteristics. The oscilloscope traces of voltage and current calculated in this approximation for lasers with apertures ranging from 4 to 27 cm deviated from the experimental data by no more than 10%.

Ab initio study of the Coulomb interaction in NbxCo clusters: Strong on-site versus weak nonlocal screening

NASA Astrophysics Data System (ADS)

Peters, L.; Şaşıoǧlu, E.; Mertig, I.; Katsnelson, M. I.

2018-01-01

By means of ab initio calculations in conjunction with the random-phase approximation (RPA) within the full-potential linearized augmented plane wave method, we study the screening of the Coulomb interaction in NbxCo (1 ≤x ≤9 ) clusters. In addition, these results are compared with pure bcc Nb bulk. We find that for all clusters the on-site Coulomb interaction in RPA is strongly screened, whereas the intersite nonlocal Coulomb interaction is weakly screened and for some clusters it is unscreened or even antiscreened. This is in strong contrast with pure Nb bulk, where the intersite Coulomb interaction is almost completely screened. Furthermore, constrained RPA calculations reveal that the contribution of the Co 3 d → 3 d channel to the total screening of the Co 3 d electrons is small. Moreover, we find that both the on-site and intersite Coulomb interaction parameters decrease in a reasonable approximation linearly with the cluster size and for clusters having more than 20 Nb atoms a transition from 0D to 3D screening is expected to take place.

Gas-liquid phase coexistence and crossover behavior of binary ionic fluids with screened Coulomb interactions.

PubMed

Patsahan, O

2014-06-01

We study the effects of an interaction range on the gas-liquid phase diagram and the crossover behavior of a simple model of ionic fluids: an equimolar binary mixture of equisized hard spheres interacting through screened Coulomb potentials which are repulsive between particles of the same species and attractive between particles of different species. Using the collective variables theory, we find explicit expressions for the relevant coefficients of the effective φ{4} Ginzburg-Landau Hamiltonian in a one-loop approximation. Within the framework of this approximation, we calculate the critical parameters and gas-liquid phase diagrams for varying inverse screening length z. Both the critical temperature scaled by the Yukawa potential contact value and the critical density rapidly decrease with an increase of the interaction range (a decrease of z) and then for z<0.05 they slowly approach the values found for a restricted primitive model (RPM). We find that gas-liquid coexistence region reduces with an increase of z and completely vanishes at z≃2.78. Our results clearly show that an increase in the interaction range leads to a decrease of the crossover temperature. For z≃0.01, the crossover temperature is the same as for the RPM.

Na(23)K(9)Tl(15.3): An Unusual Zintl Compound Containing Apparent Tl(5)(7)(-), Tl(4)(8)(-), Tl(3)(7)(-), and Tl(5)(-) Anions.

PubMed

Dong, Zhen-Chao; Corbett, John D.

1996-05-22

Reaction of the neat elements in tantalum containers at 400 degrees C and then 150 degrees C gives the pure title phase. X-ray crystallography shows that the hexagonal structure (P6(3)/mmc, Z = 2, a = 11.235(1) Å, b = 30.133(5) Å) contains relatively high symmetry clusters Tl(5)(7)(-) (D(3)(h)()), Tl(4)(8)(-) (C(3)(v)(), approximately T(d)), and the new Tl(3)(7)(-) (D(infinity)(h)()) plus Tl(5)(-), the last two disordered over the same elongated site in 1:2 proportions. Cation solvation of these anions is tight and specific, providing good Coulombic trapping of weakly bound electrons on the isolated cluster anions. The observed disorder makes the compound structurally a Zintl phase with a closed shell electron count. EHMO calculations on the novel Tl(3)(7)(-) reveal some bonding similarities with the isoelectronic CO(2), with two good sigma(s,p) bonding and two weakly bonding pi MO's. The Tl-Tl bond lengths therein (3.14 Å) are evidently consistent with multiple bonding. The weak temperature-independent paramagnetism and metallic conductivity (rho(293) approximately 90 &mgr;Omega.cm) of the phase are discussed.

Calcaneal loading during walking and running

NASA Technical Reports Server (NTRS)

Giddings, V. L.; Beaupre, G. S.; Whalen, R. T.; Carter, D. R.

2000-01-01

PURPOSE: This study of the foot uses experimentally measured kinematic and kinetic data with a numerical model to evaluate in vivo calcaneal stresses during walking and running. METHODS: External ground reaction forces (GRF) and kinematic data were measured during walking and running using cineradiography and force plate measurements. A contact-coupled finite element model of the foot was developed to assess the forces acting on the calcaneus during gait. RESULTS: We found that the calculated force-time profiles of the joint contact, ligament, and Achilles tendon forces varied with the time-history curve of the moment about the ankle joint. The model predicted peak talocalcaneal and calcaneocuboid joint loads of 5.4 and 4.2 body weights (BW) during walking and 11.1 and 7.9 BW during running. The maximum predicted Achilles tendon forces were 3.9 and 7.7 BW for walking and running. CONCLUSIONS: Large magnitude forces and calcaneal stresses are generated late in the stance phase, with maximum loads occurring at approximately 70% of the stance phase during walking and at approximately 60% of the stance phase during running, for the gait velocities analyzed. The trajectories of the principal stresses, during both walking and running, corresponded to each other and qualitatively to the calcaneal trabecular architecture.

Bounds on the conductivity of a suspension of random impenetrable spheres

NASA Astrophysics Data System (ADS)

Beasley, J. D.; Torquato, S.

1986-11-01

We compare the general Beran bounds on the effective electrical conductivity of a two-phase composite to the bounds derived by Torquato for the specific model of spheres distributed throughout a matrix phase. For the case of impenetrable spheres, these bounds are shown to be identical and to depend on the microstructure through the sphere volume fraction φ2 and a three-point parameter ζ2, which is an integral over a three-point correlation function. We evaluate ζ2 exactly through third order in φ2 for distributions of impenetrable spheres. This expansion is compared to the analogous results of Felderhof and of Torquato and Lado, all of whom employed the superposition approximation for the three-particle distribution function involved in ζ2. The results indicate that the exact ζ2 will be greater than the value calculated under the superposition approximation. For reasons of mathematical analogy, the results obtained here apply as well to the determination of the thermal conductivity, dielectric constant, and magnetic permeability of composite media and the diffusion coefficient of porous media.

Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine

DOE PAGES

Sadybekov, Arman; Krylov, Anna I.

2017-07-07

A theoretical approach for calculating core-level states in condensed phase is presented. The approach is based on equation-of-motion coupled-cluster theory (EOMCC) and effective fragment potential (EFP) method. By introducing an approximate treatment of double excitations in the EOM-CCSD (EOM-CC with single and double substitutions) ansatz, we address poor convergence issues that are encountered for the core-level states and significantly reduce computational costs. While the approximations introduce relatively large errors in the absolute values of transition energies, the errors are systematic. Consequently, chemical shifts, changes in ionization energies relative to reference systems, are reproduced reasonably well. By using different protonation formsmore » of solvated glycine as a benchmark system, we show that our protocol is capable of reproducing the experimental chemical shifts with a quantitative accuracy. The results demonstrate that chemical shifts are very sensitive to the solvent interactions and that explicit treatment of solvent, such as EFP, is essential for achieving quantitative accuracy.« less

Phase transitions in local equation-of-state approximation and anomalies of spatial charge profiles in non-uniform plasma

NASA Astrophysics Data System (ADS)

Chigvintsev, A. Yu; Zorina, I. G.; Noginova, L. Yu; Iosilevskiy, I. L.

2018-01-01

Impressive appearance of discontinuities in equilibrium spatial charge profiles in non-uniform Coulomb systems is under discussions in wide number of thermoelectrostatics problems. Such discontinuities are considered as peculiar micro-level manifestation of phase transitions and intrinsic macro-level non-ideality effects in local equation of state (EOS), which should be used for description of non-ideal ionic subsystem in frames of local-density (or “pseudofluid”, or “jellium” etc) approximation. Such discontinuities were discussed already by the authors for electronic subsystems. Special emphasis is made in present paper on the mentioned above non-ideality effects in non-uniform ionic subsystems, such as micro-ions profile within screening “cloud” around macro-ion in complex (dusty, colloid etc) plasmas, equilibrium charge profile in ionic traps or (and) in the neighborhood vicinity of “charged wall” etc). Multiphase EOS for simplified ionic model of classical charged hard spheres on uniformly compressible electrostatic compensating background was constructed and several illustrative examples of discussed discontinuous ionic profiles were calculated.

Many-Body Perturbation Theory for Understanding Optical Excitations in Organic Molecules and Solids

NASA Astrophysics Data System (ADS)

Sharifzadeh, Sahar

Organic semiconductors are promising as light-weight, flexible, and strongly absorbing materials for next-generation optoelectronics. The advancement of such technologies relies on understanding the fundamental excited-state properties of organic molecules and solids, motivating the development of accurate computational approaches for this purpose. Here, I will present first-principles many-body perturbation theory (MBPT) calculations aimed at understanding the spectroscopic properties of select organic molecules and crystalline semiconductors, and improving these properties for enhanced photovoltaic performance. We show that for both gas-phase molecules and condensed-phase crystals, MBPT within the GW/BSE approximation provides quantitative accuracy of transport gaps extracted from photoemission spectroscopy and conductance measurements, as well as with measured polarization-dependent optical absorption spectra. We discuss the implications of standard approximations within GW/BSE on accuracy of these results. Additionally, we demonstrate significant exciton binding energies and charge-transfer character in the crystalline systems, which can be controlled through solid-state morphology or change of conjugation length, suggesting a new strategy for the design of optoelectronic materials. We acknowledge NSF for financial support; NERSC and Boston University for computational resources.

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti 4O 7 Magneli phase

DOE PAGES

Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T.; ...

2016-06-07

The Magneli phase Ti 4O 7 is an important transition metal oxide with a wide range of applications because of its interplay between charge, spin, and lattice degrees of freedom. At low temperatures, it has non-trivial magnetic states very close in energy, driven by electronic exchange and correlation interactions. We have examined three low- lying states, one ferromagnetic and two antiferromagnetic, and calculated their energies as well as Ti spin moment distributions using highly accurate Quantum Monte Carlo methods. We compare our results to those obtained from density functional theory- based methods that include approximate corrections for exchange and correlation.more » Our results confirm the nature of the states and their ordering in energy, as compared with density-functional theory methods. However, the energy differences and spin distributions differ. Here, a detailed analysis suggests that non-local exchange-correlation functionals, in addition to other approximations such as LDA+U to account for correlations, are needed to simultaneously obtain better estimates for spin moments, distributions, energy differences and energy gaps.« less

Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine

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

Sadybekov, Arman; Krylov, Anna I.

A theoretical approach for calculating core-level states in condensed phase is presented. The approach is based on equation-of-motion coupled-cluster theory (EOMCC) and effective fragment potential (EFP) method. By introducing an approximate treatment of double excitations in the EOM-CCSD (EOM-CC with single and double substitutions) ansatz, we address poor convergence issues that are encountered for the core-level states and significantly reduce computational costs. While the approximations introduce relatively large errors in the absolute values of transition energies, the errors are systematic. Consequently, chemical shifts, changes in ionization energies relative to reference systems, are reproduced reasonably well. By using different protonation formsmore » of solvated glycine as a benchmark system, we show that our protocol is capable of reproducing the experimental chemical shifts with a quantitative accuracy. The results demonstrate that chemical shifts are very sensitive to the solvent interactions and that explicit treatment of solvent, such as EFP, is essential for achieving quantitative accuracy.« less

Crystal structure of Earth's inner core: A first-principles study

NASA Astrophysics Data System (ADS)

Moustafa, S. G.; Schultz, A. J.; Zurek, E.; Kofke, D. A.

2017-12-01

Since the detection of the Earth's solid inner core (IC) by Lehmann in 1936, its composition and crystal structure (which are essential to understand Earth's evolution) have been controversial. While seismological measurements (e.g. PREM) can give a robust estimation of the density, pressure, and elasticity of the IC, they cannot be directly used to determine its composition and/or crystal structure. Experimentally, reaching the extreme IC conditions ( 330 GPa and 6000 K) and getting reliable measurements is very challenging. First-principles calculations provide a viable alternative that can work as a powerful investigative tool. Although several attempts have been made to assess phase stability at IC conditions computationally, they often use a low level of theory for electronic structure (e.g., classical force-field), adopt approximate methods (e.g., quasiharmonic approximation, fixed hcp-c/a), or do not consider finite-size effects. The study of phase stability using accurate first-principles methods is hampered in part by the difficulty of computing the free energy (FE), the central thermodynamic quantity that determines stability, while including anharmonic and finite-size effects. Additional difficulty related to the IC in particular is introduced by the dynamical instability of one of the IC candidate structures (bcc) at low temperature. Recently [1-3], we introduced a novel method (denoted as "harmonically mapped averaging", or HMA) to efficiently measure anharmonic properties (e.g. FE, pressure, elastic modulus) by molecular simulation, yielding orders of magnitude CPU speedup compared to conventional methods. We have applied this method to the hcp candidate phase of iron at the IC conditions, obtaining first-principles anharmonic FE values with unprecedented accuracy and precision [4]. We have now completed and report HMA calculations to assess the phase stability of all IC candidate phases (fcc/hcp/bcc). This knowledge is the prerequisite for interpreting the geophysical and geochemical constraints of the IC (e.g. anisotropy and low rigidity); which should be a key ingredient in the longstanding debate about the nature of the Earth's IC. References[1] 10.1103/PhysRevE.92.043303[2] 10.1021/acs.jctc.6b00018[3] 10.1021/acs.jctc.6b01082[4] 10.1103/PhysRevB.96.014117

Genesis of recent silicic magmatism in the Medicine Lake Highland, California - Evidence from cognate inclusions found at Little Glass Mountain

NASA Technical Reports Server (NTRS)

Mertzman, S. A.; Williams, R. J.

1981-01-01

Sparse, granular inclusions of early-formed minerals found within the Little Glass Mountain rhyolite flows in northern California are shown to provide a means of characterizing the physical conditions, at depth, beneath the Medicine Lake Highland during the latest phase of volcanic activity. Mineral compositions, in combination with thermodynamic calculations and experiments, suggest crystalization at a pressure of 5,200 bars within a 966-836 C temperature range; implying that mineral segregation and equilibration occurred at a depth of 15-18 km beneath the surface. In addition, mass balance calculations indicate that the Medicine Lake flow is a close approximation to the parental magma for the latest silicic lavas.

Temperature dependence of strain energy and thermodynamic properties of V2 O5 -based single-walled nanotubes: Zone-folding approach.

PubMed

Porsev, Vitaly V; Bandura, Andrei V; Evarestov, Robert A

2016-06-15

A zone-folding approach is applied to estimate the thermodynamic properties of V2 O5 -based nanotubes. The results obtained are compared with those from the direct calculations. It is shown that the zone-folding approximation allows an accurate estimation of nanotube thermodynamic properties and gives a gain in computation time compared to their direct calculations. Both approaches show that temperature effects do not change the relative stability of V2 O5 free layers and nanotubes derived from the α- and γ-phase. The internal energy thermal contributions into the strain energy of nanotubes are small and can be ignored. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

AB INITIO STUDY OF PHONON DISPERSION AND ELASTIC PROPERTIES OF L12 INTERMETALLICS Ti3Al AND Y3Al

NASA Astrophysics Data System (ADS)

Arikan, N.; Ersen, M.; Ocak, H. Y.; Iyigör, A.; Candan, A.; UǦUR, Ş.; UǦUR, G.; Khenata, R.; Varshney, D.

2013-12-01

In this paper, the structural, elastic and phonon properties of Ti3Al and Y3Al in L12(Cu3Al) phase are studied by performing first-principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first-order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high-symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first-principles linear-response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0-500 K are obtained using the quasi-harmonic model.

Quantum propagation in single mode fiber

NASA Technical Reports Server (NTRS)

Joneckis, Lance G.; Shapiro, Jeffrey H.

1994-01-01

This paper presents a theory for quantum light propagation in a single-mode fiber which includes the effects of the Kerr nonlinearity, group-velocity dispersion, and linear loss. The theory reproduces the results of classical self-phase modulation, quantum four-wave mixing, and classical solution physics, within their respective regions of validity. It demonstrates the crucial role played by the Kerr-effect material time constant, in limiting the quantum phase shifts caused by the broadband zero-point fluctuations that accompany any quantized input field. Operator moment equations - approximated, numerically, via a terminated cumulant expansion - are used to obtain results for homodyne-measurement noise spectra when dispersion is negligible. More complicated forms of these equations can be used to incorporate dispersion into the noise calculations.

Electronic properties of Laves phase ZrFe{sub 2} using Compton spectroscopy

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

Bhatt, Samir, E-mail: sameerbhatto11@gmail.com; Kumar, Kishor; Ahuja, B. L.

First-ever experimental Compton profile of Laves phase ZrFe{sub 2}, using indigenous 20 Ci {sup 137}Cs Compton spectrometer, is presented. To analyze the experimental electron momentum density, we have deduced the theoretical Compton profiles using density functional theory (DFT) and hybridization of DFT and Hartree-Fock scheme within linear combination of atomic orbitals (LCAO) method. The energy bands and density of states are also calculated using LCAO prescription. The theoretical profile based on local density approximation gives a better agreement with the experimental profile than other reported schemes. The present investigations validate the inclusion of correlation potential of Perdew-Zunger in predicting themore » electronic properties of ZrFe{sub 2}.« less

Born iterative reconstruction using perturbed-phase field estimates.

PubMed

Astheimer, Jeffrey P; Waag, Robert C

2008-10-01

A method of image reconstruction from scattering measurements for use in ultrasonic imaging is presented. The method employs distorted-wave Born iteration but does not require using a forward-problem solver or solving large systems of equations. These calculations are avoided by limiting intermediate estimates of medium variations to smooth functions in which the propagated fields can be approximated by phase perturbations derived from variations in a geometric path along rays. The reconstruction itself is formed by a modification of the filtered-backpropagation formula that includes correction terms to account for propagation through an estimated background. Numerical studies that validate the method for parameter ranges of interest in medical applications are presented. The efficiency of this method offers the possibility of real-time imaging from scattering measurements.

Structural, Electronic and Elastic Properties of Half-Heusler Alloys CrNiZ (Z = Al, Si, Ge and As)

NASA Astrophysics Data System (ADS)

Zitouni, A.; Benstaali, W.; Abbad, A.; Lantri, T.; Bouadjemi, B.; Aziz, Z.

2018-06-01

In the present work, a self-consistent ab-initio calculation using the full- potential linearized augmented plane wave (FP-LAPW) method within the framework of the spin-polarized density functional theory (DFT) was used to study the structural, electronic, magnetic and elastic properties of the half Heusler alloys CrNiZ (Z = Al, Si, Ge and As) in three phases ( α, β and γ phases). The generalized gradient approximation (GGA) described by Perdew-Burke-Ernzerhof (PBE) was used. The results obtained for the spin-polarized band structure and the density of states show a halfmetallic behavior for the four compounds. The elastic constants ( C ij ) show that our compounds are ductile, stiff and anisotropic.

Magnetic flux trapping during field reversal in the formation of a field-reversed configuration

NASA Astrophysics Data System (ADS)

Steinhauer, Loren C.

1985-11-01

The flow of plasma and magnetic flux toward a wall is examined in a slab geometry where the magnetic field is parallel to the wall. Magnetohydrodynamic (MHD) flow with a quasisteady approximation is assumed that reduces the problem to three coupled ordinary differential equations. The calculated behavior shows that a thin current sheath is established at the wall in which a variety of phenomena appear, including significant resistive heating and rapid deceleration of the plasma flow. The sheath physics determines the speed at which flux and plasma flow toward the wall. The model has been applied to the field-reversal phase of a field-reversed theta pinch, during which the reduced magnetic field near the wall drives an outward flow of plasma and magnetic flux. The analysis leads to approximate expressions for the instantaneous flow speed, the loss of magnetic flux during the field reversal phase, the integrated heat flow to the wall, and the highest possible magnetic flux retained after reversal. Predictions from this model are compared with previous time-dependent MHD calculations and with experimental results from the TRX-1 [Proceedings of the 4th Symposium on the Physics and Technology of Compact Toroids, 27-29 October 1981 (Lawrence Livermore National Laboratory, Livermore, CA, 1982), p. 61] and TRX-2 [Proceedings of the 6th U.S. Symposium on Compact Toroid Research, 20-23 February, 1984 (Princeton Plasma Physics Laboratory, Princeton, NJ, 1984), p. 154] experiments.

Influence of antisite defects and stacking faults on the magnetocrystalline anisotropy of FePt

NASA Astrophysics Data System (ADS)

Wolloch, M.; Suess, D.; Mohn, P.

2017-09-01

We present density functional theory (DFT) calculations of the magnetic anisotropy energy (MAE) of FePt, which is of great interest for magnetic recording applications. Our data, and the majority of previously calculated results for perfectly ordered crystals, predict a MAE of ˜3.0 meV per formula unit, which is significantly larger than experimentally measured values. Analyzing the effects of disorder by introducing stacking faults (SFs) and antisite defects (ASDs) in varying concentrations we are able to reconcile calculations with experimental data and show that even a low concentration of ASDs are able to reduce the MAE of FePt considerably. Investigating the effect of exact exchange and electron correlation within the adiabatic-connection dissipation fluctuation theorem in the random phase approximation (ACDFT-RPA) reveals a significantly smaller influence on the MAE. Thus the effect of disorder, and more specifically ASDs, is the crucial factor in explaining the deviation of common DFT calculations of FePt to experimental measurements.

Tight-binding calculation of the magnetic moment of CrAs under pressure

NASA Astrophysics Data System (ADS)

Autieri, Carmine; Cuono, Giuseppe; Forte, Filomena; Noce, Canio

2018-03-01

We analyze the evolution of the local magnetic moment of the newly discovered pressure-induced superconductor CrAs, as a function of the applied pressure. Our theoretical method is based on a combination of the tight-binding approximation and the Löwdin down-folding procedure, which enables us to derive a low-energy effective Hamiltonian projected onto the Cr-subsector. We set up our calculations by considering several sets of ab initio derived hopping parameters, corresponding to different volumes of the unit cell, and use them to obtain the simulated pressure-dependence of the Cr magnetic moment, which is evaluated within a mean-field treatment of the Coulomb repulsion between the electrons at the Cr sites. Our calculations show good agreement with available experimental data, both for the normal phase measured 1.7 µB for Cr magnetic moment, and concerning the observed reduction of its amplitude for values that exceed the characteristic critical pressure.

Symplectic no-core configuration interaction framework for ab initio nuclear structure. II. Structure of rotational states

NASA Astrophysics Data System (ADS)

Caprio, Mark A.; McCoy, Anna E.; Dytrych, Tomas

2017-09-01

Rotational band structure is readily apparent as an emergent phenomenon in ab initio nuclear many-body calculations of light nuclei, despite the incompletely converged nature of most such calculations at present. Nuclear rotation in light nuclei can be analyzed in terms of approximate dynamical symmetries of the nuclear many-body problem: in particular, Elliott's SU (3) symmetry of the three-dimensional harmonic oscillator and the symplectic Sp (3 , R) symmetry of three-dimensional phase space. Calculations for rotational band members in the ab initio symplectic no-core configuration interaction (SpNCCI) framework allow us to directly examine the SU (3) and Sp (3 , R) nature of rotational states. We present results for rotational bands in p-shell nuclei. Supported by the US DOE under Award No. DE-FG02-95ER-40934 and the Czech Science Foundation under Grant No. 16-16772S.

Influence of the local-spin-density correlation functional on the stability of bcc ferromagnetic iron

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

Singh, D.; Clougherty, D.P.; MacLaren, J.M.

1991-10-01

The influence of local-spin-dependent correlation effects on the predicted stable ground-state phase of iron is reexamined with use of general-potential linearized augmented-plane-wave calculations. Differences in the form of the Vosko-Wilk-Nusair (VWN) local-spin-density functional used in previous studies are noted, since in previous studies significant additional approximations were made with respect to those of Vosko, Wilk, and Nusan (Can. J. Phys. 58, 1200 (1980)) and of MacLaren, Clougherty, and Albers (Phys. Rev. B 42, 3205 (1990)). While the results of previous linear muffin-tin orbital calculations using the VWN functional predict a bcc ferromagnetic ground state, the present calculations show that themore » VWN spin-correlation effects fail to stabilize a bcc ground state. Considerable sensitivity to the form of the spin interpolation is found.« less

Band gap narrowing in n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si

NASA Astrophysics Data System (ADS)

Persson, C.; Lindefelt, U.; Sernelius, B. E.

1999-10-01

Doping-induced energy shifts of the conduction band minimum and the valence band maximum have been calculated for n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si. The narrowing of the fundamental band gap and of the optical band gap are presented as functions of ionized impurity concentration. The calculations go beyond the common parabolic treatments of the ground state energy dispersion by using energy dispersion and overlap integrals from band structure calculations. The nonparabolic valence band curvatures influence strongly the energy shifts especially in p-type materials. The utilized method is based on a zero-temperature Green's function formalism within the random phase approximation with local field correction according to Hubbard. We have parametrized the shifts of the conduction and the valence bands and made comparisons with recently published results from a semi-empirical model.

Spectroscopic and Ab Initio Determination of the Ring-Twisting Potential Energy Function for 1,3-Cyclohexadiene

NASA Astrophysics Data System (ADS)

Autrey, Daniel; Choo, Jaebum; Laane, Jaan

2000-10-01

The ring-twisting vibration of 1,3-cyclohexadiene has been studied using Raman and infrared spectroscopy of the molecule in the vapor phase. The Raman spectrum shows five ring-twisting transitions in the 150 - 200 cm-1 region. The far-infrared spectrum shows only two transitions for this vibration, which is infrared forbidden in the C_2v (planar) approximation. Three ring-twisting combination bands were also observed off a fundamental vibration at 926.1 cm-1. A coordinate dependent kinetic energy expansion for the ring-twisting motion was calculated, and this was used to determine the ring-twisting potential function. Ab initio calculations were performed using Moller-Plesset perturbation theory (MP2) using different basis sets. The barrier to planarity of 1150 cm-1 was determined from the spectroscopic data. The various ab initio calculations gave barriers to planarity in the 1197 - 1593 cm-1 range.

π0 pole mass calculation in a strong magnetic field and lattice constraints

NASA Astrophysics Data System (ADS)

Avancini, Sidney S.; Farias, Ricardo L. S.; Benghi Pinto, Marcus; Tavares, William R.; Timóteo, Varese S.

2017-04-01

The π0 neutral meson pole mass is calculated in a strongly magnetized medium using the SU(2) Nambu-Jona-Lasinio model within the random phase approximation (RPA) at zero temperature and zero baryonic density. We employ a magnetic field dependent coupling, G (eB), fitted to reproduce lattice QCD results for the quark condensates. Divergent quantities are handled with a magnetic field independent regularization scheme in order to avoid unphysical oscillations. A comparison between the running and the fixed couplings reveals that the former produces results much closer to the predictions from recent lattice calculations. In particular, we find that the π0 meson mass systematically decreases when the magnetic field increases while the scalar mass remains almost constant. We also investigate how the magnetic background influences other mesonic properties such as fπ0 and gπ0qq.

VAVUQ, Python and Matlab freeware for Verification and Validation, Uncertainty Quantification

NASA Astrophysics Data System (ADS)

Courtney, J. E.; Zamani, K.; Bombardelli, F. A.; Fleenor, W. E.

2015-12-01

A package of scripts is presented for automated Verification and Validation (V&V) and Uncertainty Quantification (UQ) for engineering codes that approximate Partial Differential Equations (PDFs). The code post-processes model results to produce V&V and UQ information. This information can be used to assess model performance. Automated information on code performance can allow for a systematic methodology to assess the quality of model approximations. The software implements common and accepted code verification schemes. The software uses the Method of Manufactured Solutions (MMS), the Method of Exact Solution (MES), Cross-Code Verification, and Richardson Extrapolation (RE) for solution (calculation) verification. It also includes common statistical measures that can be used for model skill assessment. Complete RE can be conducted for complex geometries by implementing high-order non-oscillating numerical interpolation schemes within the software. Model approximation uncertainty is quantified by calculating lower and upper bounds of numerical error from the RE results. The software is also able to calculate the Grid Convergence Index (GCI), and to handle adaptive meshes and models that implement mixed order schemes. Four examples are provided to demonstrate the use of the software for code and solution verification, model validation and uncertainty quantification. The software is used for code verification of a mixed-order compact difference heat transport solver; the solution verification of a 2D shallow-water-wave solver for tidal flow modeling in estuaries; the model validation of a two-phase flow computation in a hydraulic jump compared to experimental data; and numerical uncertainty quantification for 3D CFD modeling of the flow patterns in a Gust erosion chamber.

Investigation of the physical properties of two Laves phase compounds HRh2 (H = Ca and La): A DFT study

NASA Astrophysics Data System (ADS)

Rahaman, Md. Zahidur; Rahman, Md. Atikur

2018-05-01

By using the first-principle calculations, the structural, elastic, electronic and optical properties of Laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated. The evaluated lattice parameters are consistent with the experimental values. The important elastic properties, such as bulk modulus B, shear modulus G, Young’s modulus Y and the Poisson’s ratio v, are computed by applying the Voigt-Reuss-Hill (VRH) approximation. The analysis of Pugh’s ratio exhibits the ductile nature of both the phases. Electronic conductivity is predicted for both the compounds. Most of the contribution comes from Rh-4d states. The study of bonding characteristics reveals the existence of ionic and metallic bonds in both intermetallics. The study of optical properties indicates that CaRh2 is a better dielectric material than LaRh2. Absorption quality of both the phases is good in the ultraviolet region.

Evaluation of a locally homogeneous model of spray evaporation

NASA Technical Reports Server (NTRS)

Shearer, A. J.; Faeth, G. M.; Tamura, H.

1978-01-01

Measurements were conducted on an evaporating spray in a stagnant environment. The spray was formed using an air-atomizing injector to yield a Sauter mean diameter of the order of 30 microns. The region where evaporation occurred extended approximately 1 m from the injector for the test conditions. Profiles of mean velocity, temperature, composition, and drop size distribution, as well as velocity fluctuations and Reynolds stress, were measured. The results are compared with a locally homogeneous two-phase flow model which implies no velocity difference and thermodynamic equilibrium between the phases. The flow was represented by a k-epsilon-g turbulence model employing a clipped Gaussian probability density function for mixture fraction fluctuations. The model provides a good representation of earlier single-phase jet measurements, but generally overestimates the rate of development of the spray. Using the model predictions to represent conditions along the centerline of the spray, drop life-history calculations were conducted which indicate that these discrepancies are due to slip and loss of thermodynamic equilibrium between the phases.

A supercell approach to the doping effect on the thermoelectric properties of SnSe.

PubMed

Suzuki, Yasumitsu; Nakamura, Hisao

2015-11-28

We study the thermoelectric properties of tin selenide (SnSe) by using first-principles calculations coupled with the Boltzmann transport theory. A recent experimental study showed that SnSe gives an unprecedented thermoelectric figure of merit ZT of 2.6 ± 0.3 in the high-temperature (>750 K) phase, while ZT in the low-temperature phase (<750 K) is much smaller than that of the high-temperature phase. Here we explore the possibility of increasing ZT in the low-temperature regime by carrier doping. For this purpose, we adopt a supercell approach to model the doped systems. We first examine the validity of the conventional rigid-band approximation (RBA), and then investigate the thermoelectric properties of Ag or Bi doped SnSe as p- or n-type doped materials using our supercell method. We found that both types of doping improve ZT and/or the power factor of the low-temperature phase SnSe, but only after the adjustment of the appropriate doping level is achieved.

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

Flechsig, U.; Follath, R.; Reiche, S.

PHASE is a software tool for physical optics simulation based on the stationary phase approximation method. The code is under continuous development since about 20 years and has been used for instance for fundamental studies and ray tracing of various beamlines at the Swiss Light Source. Along with the planning for SwissFEL a new hard X-ray free electron laser under construction, new features have been added to permit practical performance predictions including diffraction effects which emerge with the fully coherent source. We present the application of the package on the example of the ARAMIS 1 beamline at SwissFEL. The X-raymore » pulse calculated with GENESIS and given as an electrical field distribution has been propagated through the beamline to the sample position. We demonstrate the new features of PHASE like the treatment of measured figure errors, apertures and coatings of the mirrors and the application of Fourier optics propagators for free space propagation.« less

Wigner phase space distribution via classical adiabatic switching

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

Bose, Amartya; Makri, Nancy; Department of Physics, University of Illinois, 1110 W. Green Street, Urbana, Illinois 61801

2015-09-21

Evaluation of the Wigner phase space density for systems of many degrees of freedom presents an extremely demanding task because of the oscillatory nature of the Fourier-type integral. We propose a simple and efficient, approximate procedure for generating the Wigner distribution that avoids the computational difficulties associated with the Wigner transform. Starting from a suitable zeroth-order Hamiltonian, for which the Wigner density is available (either analytically or numerically), the phase space distribution is propagated in time via classical trajectories, while the perturbation is gradually switched on. According to the classical adiabatic theorem, each trajectory maintains a constant action if themore » perturbation is switched on infinitely slowly. We show that the adiabatic switching procedure produces the exact Wigner density for harmonic oscillator eigenstates and also for eigenstates of anharmonic Hamiltonians within the Wentzel-Kramers-Brillouin (WKB) approximation. We generalize the approach to finite temperature by introducing a density rescaling factor that depends on the energy of each trajectory. Time-dependent properties are obtained simply by continuing the integration of each trajectory under the full target Hamiltonian. Further, by construction, the generated approximate Wigner distribution is invariant under classical propagation, and thus, thermodynamic properties are strictly preserved. Numerical tests on one-dimensional and dissipative systems indicate that the method produces results in very good agreement with those obtained by full quantum mechanical methods over a wide temperature range. The method is simple and efficient, as it requires no input besides the force fields required for classical trajectory integration, and is ideal for use in quasiclassical trajectory calculations.« less

A 1372-element Large Scale Hemispherical Ultrasound Phased Array Transducer for Noninvasive Transcranial Therapy

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

Song, Junho; Hynynen, Kullervo; Medical Biophysics, University of Toronto, ON, M4N 3M5

2009-04-14

Noninvasive transcranial therapy using high intensity focused ultrasound transducers has attracted high interest as a promising new modality for the treatments of brain related diseases. We describe the development of a 1372 element large scale hemispherical ultrasound phased array transducer operating at a resonant frequency of 306 kHz. The hemispherical array has a diameter of 31 cm and a 15.5 cm radius of curvature. It is constructed with piezoelectric (PZT-4) tube elements of a 10 mm in diameter, 6 mm in length and 1.4 mm wall thickness. Each element is quasi-air backed by attaching a cork-rubber membrane on the backmore » of the element. The acoustic efficiency of the element is determined to be approximately 50%. The large number of the elements delivers high power ultrasound and offers better beam steering and focusing capability. Comparisons of sound pressure-squared field measurements with theoretical calculations in water show that the array provides good beam steering and tight focusing capability over an efficient volume of approximately 100x100x80 mm{sup 3} with nominal focal spot size of approximately 2.3 mm in diameter at -6 dB. We also present its beam steering and focusing capability through an ex vivo human skull by measuring pressure-squared amplitude after phase corrections. These measurements show the same efficient volume range and focal spot sizes at -6 dB as the ones in water without the skull present. These results indicate that the array is sufficient for use in noninvasive transcranial ultrasound therapy.« less

Recovering refractive index correlation function from measurement of tissue scattering phase function (Conference Presentation)

NASA Astrophysics Data System (ADS)

Rogers, Jeremy D.

2016-03-01

Numerous methods have been developed to quantify the light scattering properties of tissue. These properties are of interest in diagnostic and screening applications due to sensitivity to changes in tissue ultrastructure and changes associated with disease such as cancer. Tissue is considered a weak scatterer because that the mean free path is much larger than the correlation length. When this is the case, all scattering properties can be calculated from the refractive index correlation function Bn(r). Direct measurement of Bn(r) is challenging because it requires refractive index measurement at high resolution over a large tissue volume. Instead, a model is usually assumed. One particularly useful model, the Whittle-Matern function includes several realistic function types such as mass fractal and exponential. Optical scattering properties for weakly scattering media can be determined analytically from Bn(r) by applying the Rayleigh-Gans-Debye (RGD) or Born Approximation, and so measured scattering properties are used to fit parameters of the model function. Direct measurement of Bn(r) would provide confirmation that the function is a good representation of tissue or help in identifying the length scale at which changes occur. The RGD approximation relates the scattering phase function to the refractive index correlation function through a Fourier transform. This can be inverted without approximation, so goniometric measurement of the scattering can be converted to Bn(r). However, geometric constraints of the measurement of the phase function, angular resolution, and wavelength result in a band limited measurement of Bn(r). These limits are discussed and example measurements are described.

Calculating Free Energy Changes in Continuum Solvation Models

DOE PAGES

Ho, Junming; Ertem, Mehmed Z.

2016-02-27

We recently showed for a large dataset of pK as and reduction potentials that free energies calculated directly within the SMD continuum model compares very well with corresponding thermodynamic cycle calculations in both aqueous and organic solvents (Phys. Chem. Chem. Phys. 2015, 17, 2859). In this paper, we significantly expand the scope of our study to examine the suitability of this approach for the calculation of general solution phase kinetics and thermodynamics, in conjunction with several commonly used solvation models (SMDM062X, SMD-HF, CPCM-UAKS, and CPCM-UAHF) for a broad range of systems and reaction types. This includes cluster-continuum schemes for pKmore » a calculations, as well as various neutral, radical and ionic reactions such as enolization, cycloaddition, hydrogen and chlorine atom transfer, and bimolecular SN2 and E2 reactions. On the basis of this benchmarking study, we conclude that the accuracies of both approaches are generally very similar – the mean errors for Gibbs free energy changes of neutral and ionic reactions are approximately 5 kJ mol -1 and 25 kJ mol -1 respectively. In systems where there are significant structural changes due to solvation, as is the case for certain ionic transition states and amino acids, the direct approach generally afford free energy changes that are in better agreement with experiment. The results indicate that when appropriate combinations of electronic structure methods are employed, the direct approach provides a reliable alternative to the thermodynamic cycle calculations of solution phase kinetics and thermodynamics across a broad range of organic reactions.« less

Electronic and optical properties of nanocrystalline WO3 thin films studied by optical spectroscopy and density functional calculations

NASA Astrophysics Data System (ADS)

Johansson, Malin B.; Baldissera, Gustavo; Valyukh, Iryna; Persson, Clas; Arwin, Hans; Niklasson, Gunnar A.; Österlund, Lars

2013-05-01

The optical and electronic properties of nanocrystalline WO3 thin films prepared by reactive dc magnetron sputtering at different total pressures (Ptot) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low Ptot show absorption in the near infrared due to polarons, which is attributed to a strained film structure. Analysis of the optical data yields band-gap energies Eg ≈ 3.1 eV, which increase with increasing Ptot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO3, and monoclinic γ- and ε-WO3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO3 and γ-WO3 phases are found to have very similar electronic properties, with weak dispersion of the valence and conduction bands, consistent with a direct band-gap. Analysis of the joint density of states shows that the optical absorption around the band edge is composed of contributions from forbidden transitions (>3 eV) and allowed transitions (>3.8 eV). The calculations show that Eg in ε-WO3 is higher than in the δ-WO3 and γ-WO3 phases, which provides an explanation for the Ptot dependence of the optical data.

An FPGA Architecture for Extracting Real-Time Zernike Coefficients from Measured Phase Gradients

NASA Astrophysics Data System (ADS)

Moser, Steven; Lee, Peter; Podoleanu, Adrian

2015-04-01

Zernike modes are commonly used in adaptive optics systems to represent optical wavefronts. However, real-time calculation of Zernike modes is time consuming due to two factors: the large factorial components in the radial polynomials used to define them and the large inverse matrix calculation needed for the linear fit. This paper presents an efficient parallel method for calculating Zernike coefficients from phase gradients produced by a Shack-Hartman sensor and its real-time implementation using an FPGA by pre-calculation and storage of subsections of the large inverse matrix. The architecture exploits symmetries within the Zernike modes to achieve a significant reduction in memory requirements and a speed-up of 2.9 when compared to published results utilising a 2D-FFT method for a grid size of 8×8. Analysis of processor element internal word length requirements show that 24-bit precision in precalculated values of the Zernike mode partial derivatives ensures less than 0.5% error per Zernike coefficient and an overall error of <1%. The design has been synthesized on a Xilinx Spartan-6 XC6SLX45 FPGA. The resource utilisation on this device is <3% of slice registers, <15% of slice LUTs, and approximately 48% of available DSP blocks independent of the Shack-Hartmann grid size. Block RAM usage is <16% for Shack-Hartmann grid sizes up to 32×32.

Simulated Martian pressure cycle based on the sublimation and deposition of polar CO2

NASA Astrophysics Data System (ADS)

Kemppinen, Osku; Paton, Mark; Savijärvi, Hannu; Harri, Ari-Matti

2014-05-01

The Martian atmospheric pressure cycle is driven by sublimation and deposition of CO2 at polar caps. In the thin atmosphere of Mars the surface energy balance and thus the phase changes of CO2 are dominated by radiation. Additionally, because the atmosphere is so thin, the annual polar cap cycle can have a large relative effect on the pressure. In this work we utilize radiative transfer models to calculate the amount of radiation incoming to Martian polar latitudes over each sol of the year, as well as the amount of energy lost from the surface due to thermal radiation. The energy budget calculated in this way allows us to estimate the amount of CO2 sublimating and depositing at each hour of the Martian year. Since virtually all of the sublimated CO2 is believed to enter and stay in the atmosphere until depositing, this estimate allows us to calculate the annual pressure cycle, assuming that the CO2 is distributed approximately evenly over the planet. The model is running with physically plausible parameters and producing encouragingly good fits to in situ measured data made by e.g. Viking landers. In the next phase we will validate the simulation runs against polar ice cap thickness measurements as well as compare the calculated CO2 source and sink strengths to the sources and sinks of global atmospheric models.

Ab-initio study of C15-type Laves phase superconductor LaRu2

NASA Astrophysics Data System (ADS)

Kholil, Md. Ibrahim; Islam, Md. Shahinur; Rahman, Md. Atikur

2017-01-01

Structural, elastic, electronic, optical, thermodynamic, and superconducting properties of the Laves phase superconductor LaRu2 with Tc 1.63 K were investigated using the first-principles calculations for the first time. The corresponding evaluated structural parameters are in good agreement with the available theoretical values. The different elastic properties like as, elastic constants, bulk modulus B, shear modulus G, Young's modulus E, and Poisson ratio ν were calculated using the Voigt-Reuss-Hill approximation. The ductility nature appears in both values of Cauchy pressure and Pugh's ratio. The band structure and Cauchy pressure shows that the material behaves metallic nature. The calculated total density of state is 6.80 (electrons/eV) of LaRu2. The optical properties such as reflectivity, absorption spectrum, refractive index, dielectric function, conductivity, and energy loss spectrum are also calculated. The photoconductivity reveals the metallic nature of LaRu2 and absorption coefficient is good in the infrared region. The evaluated density and Debye temperature are 9.55 gm/cm3 and 110.51 K, respectively. In addition, the study of thermodynamic properties like as minimum thermal conductivity, melting temperature, and Dulong-Petit limit are 0.26 (Wm-1 K-1), 1,471.65 K, and 74.80 (J/mole K), respectively. Finally, the investigated electron-phonon coupling constant is 0.66 of LaRu2 superconductor.

A Theoretical Evaluation of Secondary Atomization Effects on Engine Performance for Aluminum Gel Propellants

NASA Technical Reports Server (NTRS)

Mueller, D. C.; Turns, S. R.

1994-01-01

A one-dimensional model of a gel-fueled rocket combustion chamber has been developed. This model includes the processes of liquid hydrocarbon burnout, secondary atomization. aluminum ignition, and aluminum combustion. Also included is a model of radiative heat transfer from the solid combustion products to the chamber walls. Calculations indicate that only modest secondary atomization is required to significantly reduce propellant burnout distances, aluminum oxide residual size and radiation heat wall losses. Radiation losses equal to approximately 2-13 percent of the energy released during combustion were estimated. A two-dimensional, two-phase nozzle code was employed to estimate radiation and nozzle two-phase flow effects on overall engine performance. Radiation losses yielded a 1 percent decrease in engine I(sub sp). Results also indicate that secondary atomization may have less effect on two-phase losses than it does on propellant burnout distance and no effect if oxide particle coagulation and shear induced droplet breakup govern oxide particle size. Engine I(sub sp) was found to decrease from 337.4 to 293.7 seconds as gel aluminum mass loading was varied from 0-70 wt percent. Engine I(sub sp) efficiencies, accounting for radiation and two-phase flow effects, on the order of 0.946 were calculated for a 60 wt percent gel, assuming a fragmentation ratio of 5.

Behaviour of solid phase ethyl cyanide in simulated conditions of Titan

NASA Astrophysics Data System (ADS)

Couturier-Tamburelli, I.; Toumi, A.; Piétri, N.; Chiavassa, T.

2018-01-01

In order to simulate different altitudes in the atmosphere of Titan, we investigated using infrared spectrometry and mass spectrometry the photochemistry of ethyl cyanide (CH3CH2CN) ices at different temperatures. Heating experiments of the solid phase until complete desorption showed up three phase transitions with a first one appearing to be approximately at the temperature of Titan's surface (94 K), measured by the Huygens probe. Ethyl cyanide, whose presence has been suggested in solid phase in Titan, can be considered as another nitrile for photochemical models of the Titan atmosphere after our first study (Toumi et al., 2016) concerning vinyl cyanide (CH2CHCN). The desorption energy of ethyl cyanide has been calculated to be 36.75 ( ± 0.55) kJ mol-1 using IRTF and mass spectroscopical techniques. High energetic photolysis (λ > 120 nm) have been performed and we identified ethyl isocyanide, vinyl cyanide, cyanoacetylene, ethylene, acetylene, cyanhydric acid and a methylketenimine form as photoproducts from ethyl cyanide. The branching ratios of the primary products were determined at characteristic temperatures of Titan thanks to the value of the νCN stretching band strength of ethyl cyanide that has been calculated to be 4.12 × 10-18 cm molecule-1. We also report here for the first time the values of the photodissociation cross sections of C2H5CN for different temperatures.

A high precision extrapolation method in multiphase-field model for simulating dendrite growth

NASA Astrophysics Data System (ADS)

Yang, Cong; Xu, Qingyan; Liu, Baicheng

2018-05-01

The phase-field method coupling with thermodynamic data has become a trend for predicting the microstructure formation in technical alloys. Nevertheless, the frequent access to thermodynamic database and calculation of local equilibrium conditions can be time intensive. The extrapolation methods, which are derived based on Taylor expansion, can provide approximation results with a high computational efficiency, and have been proven successful in applications. This paper presents a high precision second order extrapolation method for calculating the driving force in phase transformation. To obtain the phase compositions, different methods in solving the quasi-equilibrium condition are tested, and the M-slope approach is chosen for its best accuracy. The developed second order extrapolation method along with the M-slope approach and the first order extrapolation method are applied to simulate dendrite growth in a Ni-Al-Cr ternary alloy. The results of the extrapolation methods are compared with the exact solution with respect to the composition profile and dendrite tip position, which demonstrate the high precision and efficiency of the newly developed algorithm. To accelerate the phase-field and extrapolation computation, the graphic processing unit (GPU) based parallel computing scheme is developed. The application to large-scale simulation of multi-dendrite growth in an isothermal cross-section has demonstrated the ability of the developed GPU-accelerated second order extrapolation approach for multiphase-field model.

Ab initio thermodynamics and seismic properties of MgSiO3 polymorphs at mantle transition zone conditions: the geodynamic role of non-olivine phases

NASA Astrophysics Data System (ADS)

Belmonte, Donato; Ottonello, Giulio Armando; Vetuschi Zuccolini, Marino

2014-05-01

MgSiO3 polymorphs with the garnet, pyroxene and ilmenite structure play a key role in controlling phase equilibria and seismic velocity gradients in the mantle transition zone (440-660 km). Despite the relative abundance of structural and thermoelastic informations, thermodynamic data are still poorly constrained and their extrapolation at high pressure and temperature conditions is affected by large uncertainties. In this work, ab initio calculations of the thermodynamic properties of MgSiO3 polymorphs stable at MTZ conditions (tetragonal majorite, Mj; akimotoite, Ak; HP-clinoenstatite, HPCEn) have been carried out with the hybrid B3LYP density functional method. The static and vibrational features of these minerals (equation of state, elastic constants, seismic velocities and anisotropy, IR and Raman spectra, mode Grüneisen parameters) have been fully characterized in a broad range of P-T conditions. The vibrational density of states (vDOS) have been reproduced in the framework of quasi-harmonic approximation through a full phonon dispersion calculation or, alternatively, a modified Kieffer's model splitting the acoustic and optic modes contribution to the thermodynamic functions. The calculated heat capacities are in good agreement with the relatively few calorimetric investigations made so far on these minerals in the low- to medium-T range. However, physical unsoundness may affect the high-temperature extrapolation of calorimetric results, so that the use in phase equilibria calculation deserves great care. The calculated Gibbs free energies allow to define phase transition boundaries in the MgSiO3 phase diagram and locate the majorite-akimotite-perovskite triple point at P = 21.09 ± 0.13 GPa and T = 2247 ± 31 K. The effect of partial structural disorder in majorite, assessed via an interchange enthalpy (ΔHint = 15 kJ/mol) and configurational entropy [Sconf = 1.9 J/(mol×K)] contribution, must be taken into account to accurately reproduce the Mj-Ak-Pv triple point. The predicted Clapeyron slopes of the phase boundaries Mj-Pv, Mj-Ak, Ak-Pv and HPCEn-Mj turn out to be 2.2, 8.3, -4.0 and -3.6 MPa/K, respectively, in good agreement with experimental observations and thermodynamic optimizations as well. The geophysical implications concerning the role of non-olivine mineral phases in mantle dynamics, deep seismic discontinuities, density change and slab stagnation at 660 km depth are briefly outlined and discussed.

Kinetics of Cr/Mo-rich precipitates formation for 25Cr-6.9Ni-3.8Mo-0.3N super duplex stainless steel

NASA Astrophysics Data System (ADS)

Byun, Sang-Ho; Kang, Namhyun; Lee, Tae-Ho; Ahn, Sang-Kon; Lee, Hae Woo; Chang, Woong-Seong; Cho, Kyung-Mox

2012-04-01

The amount and composition of Cr-rich (σ) and Mo-rich (χ) precipitates in super duplex stainless steels was analyzed. An isothermal heat treatment was conducted at temperatures ranging from 700 °C to 1000 °C for up to 10 days. A time-temperature transformation (TTT) diagram was constructed for the mixture of σ and χ phases. The mixture of the σ and χ phases exhibited the fastest rate of formation at approximately 900 °C. Minor phases, such as Cr2N, M23C6, and M7C3, were also detected using a transmission electron microscopy (TEM). Also, a continuous cooling transformation (CCT) diagram was constructed for the mixture of σ and χ phases using the Johnson-Mehl-Avrami equation. Compared with the known CCT diagram of the σ phase, this study revealed faster kinetics with an order of magnitude difference and a new CCT diagram was also developed for a mixture of σ and χ phases. The calculated fraction of σ and χ phases obtained at a cooling speed of 0.5 °C/s was in good agreement with the experimental data.

An analysis of carrier phase jitter in an MPSK receiver utilizing map estimation. Ph.D. Thesis Semiannual Status Report, Jul. 1993 - Jan. 1994

NASA Technical Reports Server (NTRS)

Osborne, William P.

1994-01-01

The use of 8 and 16 PSK TCM to support satellite communications in an effort to achieve more bandwidth efficiency in a power-limited channel has been proposed. This project addresses the problem of carrier phase jitter in an M-PSK receiver utilizing the high SNR approximation to the maximum aposteriori estimation of carrier phase. In particular, numerical solutions to the 8 and 16 PSK self-noise and phase detector gain in the carrier tracking loop are presented. The effect of changing SNR on the loop noise bandwidth is also discussed. These data are then used to compute variance of phase error as a function of SNR. Simulation and hardware data are used to verify these calculations. The results show that there is a threshold in the variance of phase error versus SNR curves that is a strong function of SNR and a weak function of loop bandwidth. The M-PSK variance thresholds occur at SNR's in the range of practical interest for the use of 8 and 16-PSK TCM. This suggests that phase error variance is an important consideration in the design of these systems.

Cloud processing of organic compounds: Secondary organic aerosol and nitrosamine formation

NASA Astrophysics Data System (ADS)

Hutchings, James W., III

Cloud processing of atmospheric organic compounds has been investigated through field studies, laboratory experiments, and numerical modeling. Observational cloud chemistry studies were performed in northern Arizona and fog studies in central Pennsylvania. At both locations, the cloud and fogs showed low acidity due to neutralization by soil dust components (Arizona) and ammonia (Pennsylvania). The field observations showed substantial concentrations (20-5500 ng•L -1) of volatile organic compounds (VOC) in the cloud droplets. The potential generation of secondary organic aerosol mass through the processing of these anthropogenic VOCs was investigated through laboratory and modeling studies. Under simulated atmospheric conditions, in idealized solutions, benzene, toluene, ethylbenzene, and xylene (BTEX) degraded quickly in the aqueous phase with half lives of approximately three hours. The degradation process yielded less volatile products which would contribute to new aerosol mass upon cloud evaporation. However, when realistic cloud solutions containing natural organic matter were used in the experiments, the reaction kinetics decreased with increasing organic carbon content, resulting in half lives of approximately 7 hours. The secondary organic aerosol (SUA) mass formation potential of cloud processing of BTEX was evaluated. SOA mass formation by cloud processing of BTEX, while strongly dependent on the atmospheric conditions, could contribute up to 9% of the ambient atmospheric aerosol mass, although typically ˜1% appears realistic. Field observations also showed the occurrence of N-nitrosodimethylamine (NDMA), a potent carcinogen, in fogs and clouds (100-340 ng•L -1). Laboratory studies were conducted to investigate the formation of NDMA from nitrous acid and dimethylamine in the homogeneous aqueous phase within cloud droplets. While NDMA was produced in the cloud droplets, the low yields (<1%) observed could not explain observational concentrations. Therefore heterogeneous or gaseous formation of NDMA with partitioning to droplet must be the source of aqueous NDMA. Box-model calculations tended to demonstrate a predominance of a gas phase formation mechanism followed by partitioning into the cloud droplets. The calculations were consistent with field measurements of gaseous and aqueous NDMA concentrations. Measurements and model calculations showed that while NDMA is eventually photolyzed, it might persist in the atmosphere for hours.