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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Universality for 1d Random Band Matrices: Sigma-Model Approximation

The paper continues the development of the rigorous supersymmetric transfer matrix approach to the random band matrices started in (J Stat Phys 164:1233–1260, 2016; Commun Math Phys 351:1009–1044, 2017). We consider random Hermitian block band matrices consisting of W×W random Gaussian blocks (parametrized by j,k∈Λ=[1,n]{sup d}∩ℤ{sup d}) with a fixed entry’s variance J{sub jk}=δ{sub j,k}W{sup −1}+βΔ{sub j,k}W{sup −2}, β>0 in each block. Taking the limit W→∞ with fixed n and β, we derive the sigma-model approximation of the second correlation function similar to Efetov’s one. Then, considering the limit β,n→∞, we prove that in the dimension d=1 the behaviour of the sigma-model approximation in the bulk of the spectrum, as β≫n, is determined by the classical Wigner–Dyson statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Dependence of Crystallographic Orientation on Pitting Corrosion Behavior of Ni-Fe-Cr Alloy 028

The influence of crystallographic orientation on the pitting corrosion behavior of Ni-Fe-Cr alloy 028 was studied using a combination of X-ray diffraction (XRD), electron backscatter diffraction (EBSD), potentiodynamic polarization technique, and atomic force microscopy (AFM). The results show that there is anisotropy of pitting corrosion that strongly depends on crystallographic orientation of the surface plane. The distribution of pit density in a standard stereographic triangle indicates that the crystallographic planes close to {100} are more prone to pitting corrosion compared to planes {110} and {111}. The surface energy calculation of (001) and (111) shows that the plane with a high atomic packing density has a low surface energy with concomitant strong resistance to pitting corrosion. A correlation function between crystallographic orientation and pitting corrosion susceptibility suggests a method that not only predicts the pitting resistance of known textured materials, but also could help to improve corrosion resistance by controlling material texture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

On the equation-of-motion versus in-in approach in cosmological perturbation theory

In this paper, we study several issues in the linear equation-of-motion (EoM) and in-in approaches of computing the two-point correlation functions in multi-field inflation. We prove the equivalence between this EoM approach and the first-principle in-in formalism. We check this equivalence using several explicit examples, including cases with scale-invariant corrections and scale-dependent features. Motivated by the explicit proof, we show that the usual procedures in these approaches can be extended and applied to some interesting model categories beyond what has been studied in the literature so far. These include the density perturbations with strong couplings and correlated multi-field initial states.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Heavy and light hadron production and D -hadron correlation in relativistic heavy-ion collisions

We establish a linear Boltzmann transport (LBT) model coupled to hydrodynamical background to study hard parton evolution in heavy-ion collisions. Both elastic and inelastic scatterings are included in our calculations; and heavy and light flavor partons are treated on the same footing. Within this LBT model, we provide good descriptions of heavy and light hadron suppression and anisotropic flow in heavy-ion collisions. Angular correlation functions between heavy and light flavor hadrons are studied for the first time and shown able to quantify not only the amount of heavy quark energy loss, but also how the parton energy is re-distributed in parton showers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Nonequilibrium molecular dynamics study of ring polymer melts under shear and elongation flows: A comparison with their linear analogs

We present detailed results for the structural and rheological properties of unknotted and unconcatenated ring polyethylene (PE) melts under shear and elongation flows via direct atomistic nonequilibrium molecular dynamics simulations. Short (C{sub 78}H{sub 156}) and long (C{sub 400}H{sub 800}) ring PE melts were subjected to planar Couette flow (PCF) and planar elongational flow (PEF) across a wide range of strain rates from linear to highly nonlinear flow regimes. The results are analyzed in detail through a direct comparison with those of the corresponding linear polymers. We found that, in comparison to their linear analogs, ring melts possess rather compact chain structures at or near the equilibrium state and exhibit a considerably lesser degree of structural deformation with respect to the applied flow strength under both PCF and PEF. The large structural resistance of ring polymers against an external flow field is attributed to the intrinsic closed-loop configuration of the ring and the topological constraint of nonconcatenation between ring chains in the melt. As a result, there appears to be a substantial discrepancy between ring and linear systems in terms of their structural and rheological properties such as chain orientation, the distribution of chain dimensions, viscosity, flow birefringence, hydrostatic pressure, the pair correlation function, and potential interaction energies. The findings and conclusions drawn in this work would be a useful guide in future exploration of the characteristic dynamical and relaxation mechanisms of ring polymers in bulk or confined systems under flowing conditions.

42 ENGINEERING↗
DOE OSTI2015

Interpreting the nonlinear dielectric response of glass-formers in terms of the coupling model

Nonlinear dielectric measurements at high electric fields of glass-forming glycerol and propylene carbonate initially were carried out to elucidate the dynamic heterogeneous nature of the structural α-relaxation. Recently, the measurements were extended to sufficiently high frequencies to investigate the nonlinear dielectric response of faster processes including the so-called excess wing (EW), appearing as a second power law at high frequencies in the loss spectra of many glass formers without a resolved secondary relaxation. While a strong increase of dielectric constant and loss is found in the nonlinear dielectric response of the α-relaxation, there is a lack of significant change in the EW. A surprise to the experimentalists finding it, this difference in the nonlinear dielectric properties between the EW and the α-relaxation is explained in the framework of the coupling model by identifying the EW investigated with the nearly constant loss (NCL) of caged molecules, originating from the anharmonicity of the intermolecular potential. The NCL is terminated at longer times (lower frequencies) by the onset of the primitive relaxation, which is followed sequentially by relaxation processes involving increasing number of molecules until the terminal Kohlrausch α-relaxation is reached. These intermediate faster relaxations, combined to form the so-called Johari-Goldstein (JG) β-relaxation, are spatially and dynamically heterogeneous, and hence exhibit nonlinear dielectric effects, as found in glycerol and propylene carbonate, where the JG β-relaxation is not resolved and in D-sorbitol where it is resolved. Like the linear susceptibility, χ{sub 1}(f), the frequency dispersion of the third-order dielectric susceptibility, χ{sub 3}(f), was found to depend primarily on the α-relaxation time, and independent of temperature T and pressure P. I show this property of the frequency dispersions of χ{sub 1}(f) and χ{sub 3}(f) is the characteristic of the many-body relaxation dynamics of interacting systems which are governed solely by the intermolecular potential, and thermodynamic condition plays no role in this respect. Although linked to χ{sub 3}(f), dynamic heterogeneity is one of the parallel consequences of the many-body dynamics, and it should not be considered as the principal control parameter for the other dynamic properties of glassforming systems. Results same as χ{sub 3}(f) at elevated pressures had been obtained before by molecular dynamics simulations from the four-points correlation function and the intermediate scattering function. Naturally all properties obtained from the computer experiment, including dynamics heterogeneity, frequency dispersion, the relation between the α- and JG β-relaxation, and the breakdown of the Stokes-Einstein relation, are parallel consequences of the many-body relaxation dynamics governed by the intermolecular potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Defense Strategies for Asymmetric Networked Systems with Discrete Components

We consider infrastructures consisting of a network of systems, each composed of discrete components. The network provides the vital connectivity between the systems and hence plays a critical, asymmetric role in the infrastructure operations. The individual components of the systems can be attacked by cyber and physical means and can be appropriately reinforced to withstand these attacks. We formulate the problem of ensuring the infrastructure performance as a game between an attacker and a provider, who choose the numbers of the components of the systems and network to attack and reinforce, respectively. The costs and benefits of attacks and reinforcements are characterized using the sum-form, product-form and composite utility functions, each composed of a survival probability term and a component cost term. We present a two-level characterization of the correlations within the infrastructure: (i) the aggregate failure correlation function specifies the infrastructure failure probability given the failure of an individual system or network, and (ii) the survival probabilities of the systems and network satisfy first-order differential conditions that capture the component-level correlations using multiplier functions. We derive Nash equilibrium conditions that provide expressions for individual system survival probabilities and also the expected infrastructure capacity specified by the total number of operational components. We apply these results to derive and analyze defense strategies for distributed cloud computing infrastructures using cyber-physical models.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Spectral and Structural Characteristics for Cluster Systems of Charged Brownian Particles

We report on the results of analytic and numerical investigations of the dynamics for bounded ensembles of charged Brownian particles in the potential field of an electrostatic trap. Simulation has been performed for cluster systems consisting of (approximately up to one thousand) particles with the Coulomb interaction in a wide range of their parameters. The spectral structures and structural characteristics of the systems being simulated have been compared. The dependence of the form of the pair correlation function and the size of cluster systems on the temperature and the number of particles has been analyzed. The relation between the spectral density of displacements of the center of mass and of individual particles and the structural characteristics and nonideality parameter of the ensembles being modeled has been investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Coherent states for nonlinear harmonic oscillator and some of its properties

A one-dimensional nonlinear harmonic oscillator is studied in the context of generalized coherent states. We develop a perturbative framework to compute the eigenvalues and eigenstates for the quantum nonlinear oscillator and construct the generalized coherent states based on Gazeau-Klauder formalism. We analyze their statistical properties by means of Mandel parameter and second order correlation function. Our analysis reveals that the constructed coherent states exhibit super-Poissonian statistics. Moreover, it is shown that the coherent states mimic the phenomena of quantum revivals and fractional revivals during their time evolution. The validity of our results has been discussed in terms of various parametric bounds imposed by our computational scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Photo-absorption sum rules σ{sub –1} in different environments (Atoms, nuclei, nucleons)

Combining the spin-dependent dispersion GDH-sum rule, the isotopic-spin-dependent Cabibbo-Radicati sum rule, and the relativistic dipole-moment-fluctuation (i.e. generalized Gottfried) sum rule with the three valence quark configuration of nucleons taken into account for the composition of the ground and the excited states of the nucleon, the relevant moments of the distribution and correlation functions of the quark electric dipole moment operators in the nucleon ground state are expressed via the experimentally measurable nucleon resonance photo-excitation amplitudes.These functions are of interest for checking detailed quark-configuration structure of the nucleon state vector. Within the non-relativistic approach to photo-absorption sum rules for the 3N-nuclei a new σ{sub –1} sum rule proposed which is based on general charge-symmetry (CS) consequences for the “CS-conjugated” triton and {sup 3}He.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Direct fiber-coupled single photon source based on a photonic crystal waveguide

A single photon source plays a key role in quantum applications such as quantum computers and quantum communications. Epitaxially grown quantum dots are one of the promising platforms to implement a good single photon source. However, it is challenging to realize an efficient single photon source based on semiconductor materials due to their high refractive index. Here we demonstrate a direct fiber coupled single photon source with high collection efficiency by employing a photonic crystal (PhC) waveguide and a tapered micro-fiber. To confirm the single photon nature, the second-order correlation function g{sup (2)}(τ) is measured with a Hanbury Brown-Twiss setup. The measured g{sup (2)}(0) value is 0.15, and we can estimate 24% direct collection efficiency from a quantum dot to the fiber.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Variability and Period Analysis for BL Lac AO 0235+164

Variability is one of the extreme observational properties of BL Lacertae objects. AO 0235+164 is a well-studied BL Lac throughout all electromagnetic wavebands. In the present work, we show its optical R-band photometric observations carried out during the period from 2006 November to 2012 December using the Ap6E CCD camera attached to the primary focus of the 70 cm meniscus telescope at Abastumani Observatory, Georgia. During our monitoring period, it showed a large variation of ΔR=4.88 mag (14.19–19.07 mag) and a short timescale of ΔT{sub v}=73.5 minutes. During the period of 2006 December to 2009 November, we made radio observations of the source using the 25 m radio telescope at Xinjiang Astronomical Observatory. By adopting a discrete correlation function to the optical and radio observations we found that the optical variation leads a radio variation of 23.2 ± 12.9 days.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Intersystem-crossing and phosphorescence rates in fac-Ir{sup III}(ppy){sub 3}: A theoretical study involving multi-reference configuration interaction wavefunctions

We have employed combined density functional theory and multi-reference configuration interaction methods including spin–orbit coupling (SOC) effects to investigate the photophysics of the green phosphorescent emitter fac-tris-(2-phenylpyridine)iridium (fac-Ir(ppy){sub 3}). A critical evaluation of our quantum chemical approaches shows that a perturbational treatment of SOC is the method of choice for computing the UV/Vis spectrum of this heavy transition metal complex while multi-reference spin–orbit configuration interaction is preferable for calculating the phosphorescence rates. The particular choice of the spin–orbit interaction operator is found to be of minor importance. Intersystem crossing (ISC) rates have been determined by Fourier transformation of the time correlation function of the transition including Dushinsky rotations. In the electronic ground state, fac-Ir(ppy){sub 3} is C{sub 3} symmetric. The calculated UV/Vis spectrum is in excellent agreement with experiment. The effect of SOC is particularly pronounced for the metal-to-ligand charge transfer (MLCT) band in the visible region of the absorption spectrum which does not only extend its spectral onset towards longer wavelengths but also experiences a blue shift of its maximum. Pseudo-Jahn-Teller interaction leads to asymmetric coordinate displacements in the lowest MLCT states. Substantial electronic SOC and a small energy gap make ISC an ultrafast process in fac-Ir(ppy){sub 3}. For the S{sub 1}↝T{sub 1} non-radiative transition, we compute a rate constant of k{sub ISC} = 6.9 × 10{sup 12} s{sup −1} which exceeds the rate constant of radiative decay to the electronic ground state by more than six orders of magnitude, in agreement with the experimental observation of a subpicosecond ISC process and a triplet quantum yield close to unity. As a consequence of the geometric distortion in the T{sub 1} state, the T{sub 1} → S{sub 0} transition densities are localized on one of the phenylpyridyl moieties. In our best quantum chemical model, we obtain phosphorescence decay times of 264 μs, 13 μs, and 0.9 μs, respectively, for the T{sub 1,I}, T{sub 1,II}, and T{sub 1,III} fine-structure levels in dichloromethane (DCM) solution. In addition to reproducing the correct orders of magnitude for the individual phosphorescence emission probabilities, our theoretical study gives insight into the underlying mechanisms. In terms of intensity borrowing from spin-allowed transitions, the low emission probability of the T{sub 1,I} substate is caused by the mutual cancellation of contributions from several singlet states to the total transition dipole moment. Their contributions do not cancel but add up in case of the much faster T{sub 1,III} → S{sub 0} emission while the T{sub 1,II} → S{sub 0} emission is dominated by intensity borrowing from a single spin-allowed process, i.e., the S{sub 2} → S{sub 0} transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

q-coherent states associated with the noncommutative complex plane C{sub q{sup 2}} for the Biedenharn–Macfarlane q-oscillator

The q-coherent states associated with the noncommutative complex plane C{sub q{sup 2}} for the Biedenharn–Macfarlane q-oscillator are constructed by using a q-generalization of the Glauber’s unitary displacement operator. The q-deformed counterpart of the eigenvalue equation of undeformed harmonic oscillator coherent states is obtained. Some properties of the q-coherent states are considered. It is shown that super-Poissonian statistics and saturation of the uncertainty relation occur simultaneously with the nonclassical behaviors including antibunching effects with nonnegative values less than unity and the negative values, for the second-order intensity q-correlation function in the case of q>1. Furthermore, the nonclassical sub-Poissonian statistics is demonstrated simultaneously with bunching and antibunching effects such that in some regions of the coherence parameter the uncertainty inequality is satisfied, and violated elsewhere. We show that another nonclassical effect, the so-called strong squeezing effect, is exhibited by both quadrature variances in the latter issue.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches

The desorption of a carbon monoxide molecule from a Ru(0001) surface was studied by means of X-ray Absorption Spectra (XAS) computed with Transition Potential (TP-DFT) and Time Dependent (TD-DFT) DFT methods. By unraveling the evolution of the CO electronic structure upon desorption, we observed that at 2.3 Å from the surface, the CO molecule has already predominantly gas-phase character. While C 1s XAS is quite insensitive to changes in the C–O bond length, the O 1s excitation is very sensitive with the π* coming down in energy upon CO bond stretching, which competes with the increase in orbital energy due to the repulsive interaction with the metallic surface. We show in a systematic way that the TP-DFT method can describe the XAS rather well at the endpoints (chemisorbed and gas phase) but is affected by artificial charge transfer and/or incorrect spin treatment in the transition region in cases like CO, where there are low-lying π* orbitals and large exchange interactions between the core 1s and valence-acceptor π* orbitals. As an alternative, we demonstrate by comparing with experimental data that a linear response approach using TD-DFT employing common exchange-correlation functionals and finite-size clusters can yield a good description of the spectral evolution of the 1s → π* transition with correct spin and gas-to-chemisorbed chemical shifts in good agreement with experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Closed hierarchies and non-equilibrium steady states of driven systems

We present a class of tractable non-equilibrium dynamical quantum systems which includes combinations of injection, detection and extraction of particles interspersed by unitary evolution. We show how such operations generate a hierarchy of equations tying lower correlation functions with higher order ones. The hierarchy closes for particular choices of measurements and leads to a rich class of evolutions whose long time behavior can be simulated efficiently. In particular, we use the method to describe the dynamics of current generation through a generalized quantum exclusion process, and exhibit an explicit formula for the long time energy distribution in the limit of weak driving.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dual chain perturbation theory: A new equation of state for polyatomic molecules

In the development of equations of state for polyatomic molecules, thermodynamic perturbation theory (TPT) is widely used to calculate the change in free energy due to chain formation. TPT is a simplification of a more general and exact multi-density cluster expansion for associating fluids. In TPT, all contributions to the cluster expansion which contain chain–chain interactions are neglected. That is, all inter-chain interactions are treated at the reference fluid level. This allows for the summation of the cluster theory in terms of reference system correlation functions only. The resulting theory has been shown to be accurate and has been widely employed as the basis of many engineering equations of state. While highly successful, TPT has many handicaps which result from the neglect of chain–chain contributions. The subject of this document is to move beyond the limitations of TPT and include chain–chain contributions to the equation of state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Inhomogeneous thermal expansion of metallic glasses in atomic-scale studied by in-situ synchrotron X-ray diffraction

Numerous investigations have demonstrated that the elastic strain in metallic glasses subjected to mechanical loading could be inhomogeneous in the atomic-scale and it increases with distance from an average atom and eventually reaches the macroscopic strain at larger inter-atomic distances. We have observed a similar behavior for the thermal strain imposed by heating of Co{sub 40}Fe{sub 22}Ta{sub 8}B{sub 30} glassy particles below the glass transition temperature by analysis of the scattering data obtained by in-situ high-energy synchrotron X-ray diffraction (XRD). The results imply that the volumetric thermal strains calculated from the shift in position of the principal diffraction maximum and reduced pair correlation function (PDF) peaks are in good agreement for the length scales beyond 0.6 nm, corresponding to the atoms located over the third near-neighbor shell. However, smaller and even negative volumetric thermal strains have been calculated based on the shifts in the positions of the second and first PDF peaks, respectively. The structural changes of Co{sub 40}Fe{sub 22}Ta{sub 8}B{sub 30} glassy particles are accompanied by decreasing the average coordination number of the first near-neighbor shell, which manifests the occurrence of local changes in the short-range order upon heating. It is believed that the detected length-scale dependence of the volumetric thermal strain is correlated with the local atomic rearrangements taking place in the topologically unstable regions of the glass governed by variations in the atomic-level stresses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗