Stability of β-equilibrated dense matter and core-crust transition in neutron stars
NASA Astrophysics Data System (ADS)
Atta, Debasis; Basu, D. N.
2014-09-01
The stability of the β-equilibrated dense nuclear matter is analyzed with respect to the thermodynamic stability conditions. Based on the density dependent M3Y effective nucleon-nucleon interaction, the effects of the nuclear incompressibility on the proton fraction in neutron stars and the location of the inner edge of their crusts and core-crust transition density and pressure are investigated. The high-density behavior of symmetric and asymmetric nuclear matter satisfies the constraints from the observed flow data of heavy-ion collisions. The neutron star properties studied using β-equilibrated neutron star matter obtained from this effective interaction for a pure hadronic model agree with the recent observations of the massive compact stars. The density, pressure, and proton fraction at the inner edge separating the liquid core from the solid crust of neutron stars are determined to be ρt=0.0938 fm-3, Pt=0.5006 MeV fm-3, and xp (t)=0.0308, respectively.
Ionization transition in low-density plasma
Triger, S. A.; Khomkin, A. L.; Shumikhin, A. S.
2011-09-15
Ionization equilibrium in low-density low-temperature plasma is considered. It is demonstrated using hydrogen and cesium as examples that the Saha equation predicts an almost jump-like change in the electron density on isochors in a narrow temperature range. Thus, in contrast to a smooth rise in the degree of ionization with increasing temperature at high plasma densities, an increase in the temperature in low-density plasma should result in a sharp transition from a neutral state to a fully ionized plasma. This transition is accompanied by a jump-like increase in the electric conductivity. The relation of these effects to the recombination transition in the model of the early Universe is discussed. The possibility of observing such a transition experimentally and the problems concerning the time of plasma relaxation into an equilibrium state at long free path lengths of plasma particles are considered.
Transition density of one-dimensional diffusion with discontinuous drift
NASA Technical Reports Server (NTRS)
Zhang, Weijian
1990-01-01
The transition density of a one-dimensional diffusion process with a discontinuous drift coefficient is studied. A probabilistic representation of the transition density is given, illustrating the close connections between discontinuities of the drift and Brownian local times. In addition, some explicit results are obtained based on the trivariate density of Brownian motion, its occupation, and local times.
The transition to the metallic state in low density hydrogen.
McMinis, Jeremy; Morales, Miguel A; Ceperley, David M; Kim, Jeongnim
2015-11-21
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3) a0. We compare our results to previously reported density functional theory, Hedin's GW approximation, and dynamical mean field theory results. PMID:26590549
A density-independent rigidity transition in biological tissues
NASA Astrophysics Data System (ADS)
Bi, Dapeng; Lopez, J. H.; Schwarz, J. M.; Manning, M. Lisa
2015-12-01
Cell migration is important in many biological processes, including embryonic development, cancer metastasis and wound healing. In these tissues, a cell’s motion is often strongly constrained by its neighbours, leading to glassy dynamics. Although self-propelled particle models exhibit a density-driven glass transition, this does not explain liquid-to-solid transitions in confluent tissues, where there are no gaps between cells and therefore the density is constant. Here we demonstrate the existence of a new type of rigidity transition that occurs in the well-studied vertex model for confluent tissue monolayers at constant density. We find that the onset of rigidity is governed by a model parameter that encodes single-cell properties such as cell-cell adhesion and cortical tension, providing an explanation for liquid-to-solid transitions in confluent tissues and making testable predictions about how these transitions differ from those in particulate matter.
Transition matrices and orbitals from reduced density matrix theory
Etienne, Thibaud
2015-06-28
In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.
A Density-Independent Flocking Transition in Confluent Tissues
NASA Astrophysics Data System (ADS)
Czajkowski, Michael; Bi, Dapeng; Manning, M. Lisa; Marchetti, M. Cristina
Some of us recently demonstrated a density-independent solid-liquid transition in confluent tissues controlled by cell motility and a cell shape parameter measuring the interplay of cortical tension and cell-cell adhesion. An important insight of this work is that the rigidity and dynamics of cell layers depends sensitively on cell shape. To explore the influence of cell shape on collective states, we have constructed continuum equations that couple a scalar field describing cell-shape anisotropy to cell polarization. The model displays a density independent transition to a polarized state of elongated cells driven by a cellular ``shape-index'' parameter. We map out the phase diagram using linear stability analysis and numerical solution of the nonlinear hydrodynamic equations. The proposed transition constitutes a density-independent flocking transition. We acknowledge support from The Simons Foundation and NSF-DGE-1068780.
The transition to the metallic state in low density hydrogen
McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim
2015-11-21
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r{sub s} = 2.27(3) a{sub 0}. We compare our results to previously reported density functional theory, Hedin’s GW approximation, and dynamical mean field theory results.
The transition to the metallic state in low density hydrogen
McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim
2015-11-18
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r_{s} = 2.27(3)a_{0}. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.
The transition to the metallic state in low density hydrogen
McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim
2015-11-18
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transitionmore » order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3)a0. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.« less
The glass transition in high-density amorphous ice
Loerting, Thomas; Fuentes-Landete, Violeta; Handle, Philip H.; Seidl, Markus; Amann-Winkel, Katrin; Gainaru, Catalin; Böhmer, Roland
2015-01-01
There has been a long controversy regarding the glass transition in low-density amorphous ice (LDA). The central question is whether or not it transforms to an ultraviscous liquid state above 136 K at ambient pressure prior to crystallization. Currently, the most widespread interpretation of the experimental findings is in terms of a transformation to a superstrong liquid above 136 K. In the last decade some work has also been devoted to the study of the glass transition in high-density amorphous ice (HDA) which is in the focus of the present review. At ambient pressure HDA is metastable against both ice I and LDA, whereas at > 0.2 GPa HDA is no longer metastable against LDA, but merely against high-pressure forms of crystalline ice. The first experimental observation interpreted as the glass transition of HDA was made using in situ methods by Mishima, who reported a glass transition temperature Tg of 160 K at 0.40 GPa. Soon thereafter Andersson and Inaba reported a much lower glass transition temperature of 122 K at 1.0 GPa. Based on the pressure dependence of HDA's Tg measured in Innsbruck, we suggest that they were in fact probing the distinct glass transition of very high-density amorphous ice (VHDA). Very recently the glass transition in HDA was also observed at ambient pressure at 116 K. That is, LDA and HDA show two distinct glass transitions, clearly separated by about 20 K at ambient pressure. In summary, this suggests that three glass transition lines can be defined in the p–T plane for LDA, HDA, and VHDA. PMID:25641986
Lifshitz transition in two-dimensional spin density wave models.
Lin, J.; Materials Science Division
2010-11-09
We argue that both pocket-disappearing and neck-disrupting types of Lifshitz transitions can be realized in two-dimensional spin-density wave models for underdoped cuprates, and study both types of transitions with impurity scattering treated in the self-consistent Born approximation. We first solve for the electron self-energy from the self-consistent equation, and then study the low-temperature electrical conductivity and thermopower. Close to the Lifshitz transition, the thermopower is strongly enhanced. For the pocket-disappearing type, it has a sharp peak while for the neck-disrupting type, it changes sign at the transition, with its absolute value peaked on both sides of the transition. We discuss possible applications to underdoped cuprates.
Lipid Bilayer Phase Transition: Density Measurements and Theory
Nagle, J. F.
1973-01-01
The overall change of density for dipalmitoyl lecithin bilayers agrees with a general order-disorder theory and yields about seven gauche rotations per molecule for the biologically relevant high-temperature phase. The shape of the curve of density against temperature is similar to the result of an exact calculation on a specific model, which gives a 3/2-order phase transition. PMID:4519637
Fluid hydrogen at high density - The plasma phase transition
NASA Technical Reports Server (NTRS)
Saumon, D.; Chabrier, G.
1989-01-01
A new model equation of state is applied, based on realistic interparticle potentials and a self-consistent treatment of the internal levels, to fluid hydrogen at high density. This model shows a strong connection between molecular dissociation and pressure ionization. The possibility of a first-order plasma phase transition is considered, and for which both the evolution in temperature and the critical point is given.
Moustakidis, Ch. C.; Lalazissis, G. A.; Niksic, T.; Vretenar, D.; Ring, P.
2010-06-15
The transition density n{sub t} and pressure P{sub t} at the inner edge between the liquid core and the solid crust of a neutron star are analyzed using the thermodynamical method and the framework of relativistic nuclear energy density functionals. Starting from a functional that has been carefully adjusted to experimental binding energies of finite nuclei, and varying the density dependence of the corresponding symmetry energy within the limits determined by isovector properties of finite nuclei, we estimate the constraints on the core-crust transition density and pressure of neutron stars: 0.086 fm{sup -3}<=n{sub t}<0.090 fm{sup -3} and 0.3 MeV fm{sup -3}
Metal-insulator transition by holographic charge density waves.
Ling, Yi; Niu, Chao; Wu, Jian-Pin; Xian, Zhuo-Yu; Zhang, Hongbao
2014-08-29
We construct a gravity dual for charge density waves (CDWs) in which the translational symmetry along one spatial direction is spontaneously broken. Our linear perturbation calculation on the gravity side produces the frequency dependence of the optical conductivity, which exhibits the two familiar features of CDWs, namely, the pinned collective mode and gapped single-particle excitation. These two features indicate that our gravity dual also provides a new mechanism to implement the metal to insulator phase transition by CDWs, which is further confirmed by the fact that dc conductivity decreases with the decreased temperature below the critical temperature. PMID:25215974
Multiple charge density wave transitions in Gd2Te5
Shin, K.Y.; Ru, N.; Condron, C.L.; Wu, Y.Q.; Kramer, M.J.; Toney, M.F.; Fisher, I.R.; /Stanford U., Geballe Lab. /Stanford U., Appl. Phys. Dept.
2010-02-15
Diffraction measurements performed via transmission electron microscopy and high resolution X-ray scattering reveal two distinct charge density wave transitions in Gd{sub 2}Te{sub 5} at T{sub c1} = 410(3) and T{sub c2} = 532(3) K, associated with the on-axis incommensurate lattice modulation and off-axis commensurate lattice modulation respectively. Analysis of the temperature dependence of the order parameters indicates a non-vanishing coupling between these two distinct CDW states.
KEPLER-7b: A TRANSITING PLANET WITH UNUSUALLY LOW DENSITY
Latham, David W.; Buchhave, Lars A.; Furesz, Gabor; Geary, John C.; Borucki, William J.; Koch, David G.; Lissauer, Jack J.; Rowe, Jason F.; Brown, Timothy M.; Basri, Gibor; Batalha, Natalie M.; Caldwell, Douglas A.; Jenkins, Jon M.; Cochran, William D.; Dunham, Edward W.; Gautier, Thomas N.; Howell, Steve B.; Marcy, Geoffrey W.; Monet, David G.
2010-04-20
We report on the discovery and confirmation of Kepler-7b, a transiting planet with unusually low density. The mass is less than half that of Jupiter, M {sub P} = 0.43 M {sub J}, but the radius is 50% larger, R {sub P} = 1.48 R {sub J}. The resulting density, {rho}{sub P} = 0.17 g cm{sup -3}, is the second lowest reported so far for an extrasolar planet. The orbital period is fairly long, P = 4.886 days, and the host star is not much hotter than the Sun, T {sub eff} = 6000 K. However, it is more massive and considerably larger than the Sun, M {sub *} = 1.35 M {sub sun} and R {sub *} = 1.84 R {sub sun}, and must be near the end of its life on the main sequence.
Energy boost in laser wakefield accelerators using sharp density transitions
NASA Astrophysics Data System (ADS)
Döpp, A.; Guillaume, E.; Thaury, C.; Lifschitz, A.; Ta Phuoc, K.; Malka, V.
2016-05-01
The energy gain in laser wakefield accelerators is limited by dephasing between the driving laser pulse and the highly relativistic electrons in its wake. Since this phase depends on both the driver and the cavity length, the effects of dephasing can be mitigated with appropriate tailoring of the plasma density along propagation. Preceding studies have discussed the prospects of continuous phase-locking in the linear wakefield regime. However, most experiments are performed in the highly non-linear regime and rely on self-guiding of the laser pulse. Due to the complexity of the driver evolution in this regime, it is much more difficult to achieve phase locking. As an alternative, we study the scenario of rapid rephasing in sharp density transitions, as was recently demonstrated experimentally. Starting from a phenomenological model, we deduce expressions for the electron energy gain in such density profiles. The results are in accordance with particle-in-cell simulations, and we present gain estimations for single and multiple stages of rephasing.
Charge density wave transition in single-layer titanium diselenide
Chen, P.; Chan, Y. -H.; Fang, X. -Y.; Zhang, Y.; Chou, M. Y.; Mo, S. -K.; Hussain, Z.; Fedorov, A. -V.; Chiang, T. -C.
2015-11-16
A single molecular layer of titanium diselenide (TiSe_{2}) is a promising material for advanced electronics beyond graphene--a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe_{2} exhibits a charge density wave (CDW) transition at critical temperature T_{C}=232±5 K, which is higher than the bulk T_{C}=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below T_{C} in conjunction with the emergence of (2 × 2) ordering. The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The behavior of the Bardeen-Cooper-Schrieffer (BCS) gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk.
Charge density wave transition in single-layer titanium diselenide
Chen, P; Chan, Y. -H.; Fang, X. -Y.; Zhang, Y; Chou, M Y; Mo, S. -K.; Hussain, Z; Fedorov, A. -V.; Chiang, T. -C.
2015-01-01
A single molecular layer of titanium diselenide (TiSe2) is a promising material for advanced electronics beyond graphene—a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe2 exhibits a charge density wave (CDW) transition at critical temperature TC=232±5 K, which is higher than the bulk TC=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below TC in conjunction with the emergence of (2 × 2) ordering. The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The observed Bardeen-Cooper-Schrieffer (BCS) behaviour of the gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk. PMID:26568512
Charge density wave transition in single-layer titanium diselenide
Chen, P.; Chan, Y. -H.; Fang, X. -Y.; Zhang, Y.; Chou, M. Y.; Mo, S. -K.; Hussain, Z.; Fedorov, A. -V.; Chiang, T. -C.
2015-11-16
A single molecular layer of titanium diselenide (TiSe2) is a promising material for advanced electronics beyond graphene--a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe2 exhibits a charge density wave (CDW) transition at critical temperature TC=232±5 K, which is higher than the bulk TC=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below TC in conjunction with the emergence of (2 × 2) ordering.more » The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The behavior of the Bardeen-Cooper-Schrieffer (BCS) gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk.« less
Two Transiting Low Density Sub-Saturns from K2
NASA Astrophysics Data System (ADS)
Petigura, Erik A.; Howard, Andrew W.; Lopez, Eric D.; Deck, Katherine M.; Fulton, Benjamin J.; Crossfield, Ian J. M.; Ciardi, David R.; Chiang, Eugene; Lee, Eve J.; Isaacson, Howard; Beichman, Charles A.; Hansen, Brad M. S.; Schlieder, Joshua E.; Sinukoff, Evan
2016-02-01
We report the discovery and confirmation of K2-24 b and c, two sub-Saturn planets orbiting a bright (V = 11.3), metal-rich ([Fe/H] = 0.42 ± 0.04 dex) G3 dwarf in the K2 Campaign 2 field. The planets are 5.68 ± 0.56 {R}\\oplus and 7.82 ± 0.72 {R}\\oplus and have orbital periods of 20.8851 ± 0.0003 days and 42.3633 ± 0.0006 days, near the 2:1 mean-motion resonance. We obtained 32 radial velocities with Keck/HIRES and detected the reflex motion due to K2-24 b and c. These planets have masses of 21.0 ± 5.4 {M}\\oplus and 27.0 ± 6.9 {M}\\oplus , respectively. With low densities of 0.63 ± 0.25 g cm-3 and 0.31 ± 0.12 g cm-3, respectively, the planets require thick envelopes of H/He to explain their large sizes and low masses. Interior structure models predict that the planets have fairly massive cores of 17.6+/- 4.3 {M}\\oplus and 16.1+/- 4.2 {M}\\oplus , respectively. They may have formed exterior to their present locations, accreted their H/He envelopes at large orbital distances, and migrated in as a resonant pair. The proximity to resonance, large transit depths, and host star brightness offers rich opportunities for TTV follow-up. Finally, the low surface gravities of the K2-24 planets make them favorable targets for transmission spectroscopy by Hubble Space Telescope, Spitzer, and James Webb Space Telescope.
Empirical transverse charge densities in the nucleon and the nucleon-to-Delta transition
Carl Carlson; Marc Vanderhaeghen
2008-01-01
Using only the current empirical information on the nucleon electromagnetic form factors we map out the transverse charge density in proton and neutron as viewed from a light front moving towards a transversely polarized nucleon. These charge densities are characterized by a dipole pattern, in addition to the monopole field corresponding with the unpolarized density. Furthermore, we use the latest empirical information on the $N \\to \\Delta$ transition form factors to map out the transition charge density which induces the $N \\to \\Delta$ excitation. This transition charge density in a transversely polarized $N$ and $\\Delta$ contains both monopole, dipole and quadrupole patterns, the latter corresponding with a deformation of the hadron's charge distribution.
E→H mode transition density and power in two types of inductively coupled plasma configuration
Wang, Jian; Du, Yin-chang; Zhang, Xiao; Zheng, Zhe; Liu, Yu; Xu, Liang; Wang, Pi; Cao, Jin-xiang
2014-07-15
E → H transition power and density were investigated at various argon pressures in inductively coupled plasma (ICP) in a cylindrical interlaid chamber. The transition power versus the pressure shows a minimum transition power at 4 Pa (ν/ω=1) for argon. Then the transition density hardly changes at low pressures (ν/ω≪1), but it increases clearly when argon pressure exceeds an appropriate value. In addition, both the transition power and transition density are lower in the re-entrant configuration of ICP compared with that in the cylindrical configuration of ICP. The result may be caused from the decrease of stochastic heating in the re-entrant configuration of ICP. This work is useful to understand E → H mode transition and control the transition points in real plasma processes.
Neutron transition densities for 48Ca from proton scattering at 200 and 318 MeV
NASA Astrophysics Data System (ADS)
Feldman, A. E.; Kelly, J. J.; Flanders, B. S.; Khandaker, M. A.; Seifert, H.; Boberg, P.; Hyman, S. D.; Karen, P. H.; Norum, B. E.; Welch, P.; Chen, Q.; Bacher, A. D.; Berg, G. P.; Stephenson, E. J.; Nanda, S.; Saha, A.; Scott, A.
1994-04-01
Differential cross sections and analyzing powers for scattering of 200 and 318 MeV protons have been measured for states of 48Ca up to 7 MeV of excitation. The data cover c.m. momentum transfers from approximately 0.4 to 3.0 fm-1. Neutron transition densities were extracted for the 2+1,3-1,3-2,4+2, and 5-1 states using density-dependent empirical effective interactions previously calibrated upon elastic and inelastic scattering data for 16O and 40Ca. The corresponding proton transition densities were obtained from electron scattering data and held fixed during the analysis. Fits performed to the data for either energy provide excellent predictions for the other. Neutron densities fitted to data for either energy independently agree very well with each other and with the densities fitted to both data sets simultaneously. These densities are also consistent with earlier data for 500 MeV protons. The energy-independence of the extracted transition densities demonstrates that residual errors in the reaction model are compatible with the error bands estimated by the fitting procedure. Several additional tests of the model dependence of the results were performed also. The proton and neutron transition densities are compared with calculations based upon the extended random phase approximation, which includes 2p2h correlations. These calculations are most successful for densities dominated by 1p1h configurations, whereas densities requiring substantial 2p2h contributions tend to be underestimated.
Koga, K; Tanaka, H; Zeng, X C
2000-11-30
Supercooled water and amorphous ice have a rich metastable phase behaviour. In addition to transitions between high- and low-density amorphous solids, and between high- and low-density liquids, a fragile-to-strong liquid transition has recently been proposed, and supported by evidence from the behaviour of deeply supercooled bilayer water confined in hydrophilic slit pores. Here we report evidence from molecular dynamics simulations for another type of first-order phase transition--a liquid-to-bilayer amorphous transition--above the freezing temperature of bulk water at atmospheric pressure. This transition occurs only when water is confined in a hydrophobic slit pore with a width of less than one nanometre. On cooling, the confined water, which has an imperfect random hydrogen-bonded network, transforms into a bilayer amorphous phase with a perfect network (owing to the formation of various hydrogen-bonded polygons) but no long-range order. The transition shares some characteristics with those observed in tetrahedrally coordinated substances such as liquid silicon, liquid carbon and liquid phosphorus. PMID:11117739
NASA Technical Reports Server (NTRS)
Ingels, F.; Schoggen, W. O.
1981-01-01
The various methods of high bit transition density encoding are presented, their relative performance is compared in so far as error propagation characteristics, transition properties and system constraints are concerned. A computer simulation of the system using the specific PN code recommended, is included.
Phase transition in finite density and temperature lattice QCD
NASA Astrophysics Data System (ADS)
Wang, Rui; Chen, Ying; Gong, Ming; Liu, Chuan; Liu, Yu-Bin; Liu, Zhao-Feng; Ma, Jian-Ping; Meng, Xiang-Fei; Zhang, Jian-Bo
2015-06-01
We investigate the behavior of the chiral condensate in lattice QCD at finite temperature and finite chemical potential. The study was done using two flavors of light quarks and with a series of β and ma at the lattice size 24 × 122 × 6. The calculation was done in the Taylor expansion formalism. We are able to calculate the first and second order derivatives of ≤ft< {\\bar{\\psi} \\psi } \\right> in both isoscalar and isovector channels. With the first derivatives being small, we find that the second derivatives are sizable close to the phase transition and that the magnitude of \\bar{\\psi} \\psi decreases under the influence of finite chemical potential in both channels. Supported by National Natural Science Foundation of China (11335001, 11105153, 11405178), Projects of International Cooperation and Exchanges NSFC (11261130311)
Phase transitions in core-collapse supernova matter at sub-saturation densities
NASA Astrophysics Data System (ADS)
Pais, Helena; Newton, William G.; Stone, Jirina R.
2014-12-01
Phase transitions in hot, dense matter in the collapsing cores of massive stars have an important impact on the core-collapse supernova mechanism as they absorb heat, disrupt homology, and so weaken the developing shock. We perform a three-dimensional, finite temperature Skyrme-Hartree-Fock (SHF) study of inhomogeneous nuclear matter to determine the critical density and temperature for the phase transition between the pasta phase and homogeneous matter and its properties. We employ four different parametrizations of the Skyrme nuclear energy-density functional, SkM*, SLy4, NRAPR, and SQMC700, which span a range of saturation-density symmetry energy behaviors constrained by a variety of nuclear experimental probes. For each of these interactions we calculate free energy, pressure, entropy, and chemical potentials in the range of particle number densities where the nuclear pasta phases are expected to exist, 0.02-0.12 fm-3, temperatures 2-8 MeV, and a proton fraction of 0.3. We find unambiguous evidence for a first-order phase transition to uniform matter, unsoftened by the presence of the pasta phases. No conclusive signs of a first-order phase transition between the pasta phases is observed, and it is argued that the thermodynamic quantities vary continuously right up to the first-order phase transition to uniform matter. We compare our results with thermodynamic spinodals calculated using the same Skyrme parametrizations, finding that the effect of short-range Coulomb correlations and quantum shell effects included in our model leads to the pasta phases existing at densities up to 0.01 fm-3 above the spinodal boundaries, thus increasing the transition density to uniform matter by the same amount. The transition density is otherwise shown to be insensitive to the symmetry energy at saturation density within the range constrained by the concordance of a variety of experimental constraints, and can be taken to be a well determined quantity.
Membrane tension and peripheral protein density mediate membrane shape transitions
NASA Astrophysics Data System (ADS)
Shi, Zheng; Baumgart, Tobias
2015-01-01
Endocytosis is a ubiquitous eukaryotic membrane budding, vesiculation and internalization process fulfilling numerous roles including compensation of membrane area increase after bursts of exocytosis. The mechanism of the coupling between these two processes to enable homeostasis is not well understood. Recently, an ultrafast endocytosis (UFE) pathway was revealed with a speed significantly exceeding classical clathrin-mediated endocytosis (CME). Membrane tension reduction is a potential mechanism by which endocytosis can be rapidly activated at remote sites. Here, we provide experimental evidence for a mechanism whereby membrane tension reduction initiates membrane budding and tubulation mediated by endocytic proteins, such as endophilin A1. We find that shape instabilities occur at well-defined membrane tensions and surface densities of endophilin. From our data, we obtain a membrane shape stability diagram that shows remarkable consistency with a quantitative model. This model applies to all laterally diffusive curvature-coupling proteins and therefore a wide range of endocytic proteins.
Membrane tension and peripheral protein density mediate membrane shape transitions
Shi, Zheng; Baumgart, Tobias
2015-01-01
Endocytosis is a ubiquitous eukaryotic membrane budding, vesiculation, and internalization process fulfilling numerous roles including compensation of membrane area increase after bursts of exocytosis. The mechanism of the coupling between these two processes to enable homeostasis is not well understood. Recently, an ultrafast endocytosis (UFE) pathway was revealed with a speed significantly exceeding classical clathrin-mediated endocytosis (CME). Membrane tension reduction is a potential mechanism by which endocytosis can be rapidly activated at remote sites. Here we provide experimental evidence for a mechanism whereby membrane tension reduction initiates membrane budding and tubulation mediated by endocytic proteins such as endophilin A1. We find that shape instabilities occur at well-defined membrane tensions and surface densities of endophilin. From our data, we obtain a membrane shape stability diagram that shows remarkable consistency with a quantitative model. This model applies to all laterally diffusive curvature coupling proteins and therefore a wide range of endocytic proteins. PMID:25569184
Membrane tension and peripheral protein density mediate membrane shape transitions.
Shi, Zheng; Baumgart, Tobias
2015-01-01
Endocytosis is a ubiquitous eukaryotic membrane budding, vesiculation and internalization process fulfilling numerous roles including compensation of membrane area increase after bursts of exocytosis. The mechanism of the coupling between these two processes to enable homeostasis is not well understood. Recently, an ultrafast endocytosis (UFE) pathway was revealed with a speed significantly exceeding classical clathrin-mediated endocytosis (CME). Membrane tension reduction is a potential mechanism by which endocytosis can be rapidly activated at remote sites. Here, we provide experimental evidence for a mechanism whereby membrane tension reduction initiates membrane budding and tubulation mediated by endocytic proteins, such as endophilin A1. We find that shape instabilities occur at well-defined membrane tensions and surface densities of endophilin. From our data, we obtain a membrane shape stability diagram that shows remarkable consistency with a quantitative model. This model applies to all laterally diffusive curvature-coupling proteins and therefore a wide range of endocytic proteins. PMID:25569184
Molecular dynamics investigation of a density-driven glass transition in a liquid crystal system.
Vieira, Pablo A; Lacks, Daniel J
2004-08-22
Molecular dynamics simulations are carried out to address the density-driven glass transition in a system of rodlike particles that interact with the Gay-Berne potential. Since crystallization occurs in this system on the time scale of the simulations, direct simulation of the glass transition is not possible. Instead, glasses with isotropic orientational order are heated to a temperature T, and the relaxation times by which nematic orientational order develops are determined. These relaxation times appear to diverge at a critical density rho(c); i.e., the system can equilibrate at rho
An analytic model for limiting high density LH transition by the onset of the tertiary instability
NASA Astrophysics Data System (ADS)
Singh, Raghvendra; Jhang, Hogun; Kaang, Helen H.
2016-07-01
We perform an analytic study of the tertiary instability driven by a strong excitation of zonal flows during high density low to high (LH) mode transition. The drift resistive ballooning mode is assumed to be a dominant edge turbulence driver. The analysis reproduces main qualitative features of early computational results [Rogers and Drake, Phys. Rev. Lett. 81, 4396 (1998); Guzdar et al., Phys. Plasmas 14, 020701 (2007)], as well as new characteristics of the maximum edge density due to the onset of the tertiary instability. An analytical scaling indicates that the density scaling of LH transition power may be determined by the onset condition of the tertiary instability when the operating density approaches to the Greenwald density.
The nonlinear transition period of broadband ultrasound attenuation as bone density varies.
Serpe, L; Rho, J Y
1996-07-01
The purpose of this study was to determine whether a transition period occurs between cortical and cancellous bone in the relationship between ultrasound parameters [broadband ultrasound attenuation (BUA) and ultrasonic velocity] and density. Twenty-two cancellous bone discs wee obtained from proximal bovine tibiae. Also included were three samples of human vertebral cancellous bone from an elderly female and four samples of bovine cortical bone. Ultrasonic velocity did not show any transition period as density varied from cancellous to cortical bone. Ultrasonic velocity exhibited a definite linear dependence on density over the entire range examined. However, BUA has shown a transition period as density varied. Although BUA increased linearly with density for a low density cancellous bone tested (below 0.64 g cm-3), the dependence of BUA on density is nonlinear with a downwardly inflected parabola shape when covering a wide density range (0.130-0.913 g cm-3) of cancellous bone. When one includes cortical bone, the parabola tends to level off in a slow exponential decay. This nonlinear dependence may help to understand the characteristics of BUA measurement. PMID:8809627
NASA Astrophysics Data System (ADS)
C, Santosh K.; Zhang, Chenxi; Hong, Suklyun; Wallace, Robert M.; Cho, Kyeongjae
2015-09-01
Transition metal dichalcogenides (TMDs) have been investigated extensively for potential application as device materials in recent years. TMDs are found to be stable in trigonal prismatic (H), octahedral (T), or distorted octahedral (Td) coordination of the transition metal. However, the detailed understanding of stabilities of TMDs in a particular phase is lacking. In this work, the detailed TMD phase stability using first-principles calculations based on density functional theory (DFT) has been investigated to clarify the mechanism of phase stabilities of TMDs, consistent with the experimental observation. Our results indicate that the phase stability of TMDs can be explained considering the relative strength of two competing mechanisms: ligand field stabilization of d-orbitals corresponding to transition metal coordination geometry, and charge density wave (CDW) instability accompanied by a periodic lattice distortion (PLD) causing the phase transition in particular TMDs.
NASA Technical Reports Server (NTRS)
Ingels, F. M.; Schoggen, W. O.
1982-01-01
The design to achieve the required bit transition density for the Space Shuttle high rate multiplexes (HRM) data stream of the Space Laboratory Vehicle is reviewed. It contained a recommended circuit approach, specified the pseudo random (PN) sequence to be used and detailed the properties of the sequence. Calculations showing the probability of failing to meet the required transition density were included. A computer simulation of the data stream and PN cover sequence was provided. All worst case situations were simulated and the bit transition density exceeded that required. The Preliminary Design Review and the critical Design Review are documented. The Cover Sequence Generator (CSG) Encoder/Decoder design was constructed and demonstrated. The demonstrations were successful. All HRM and HRDM units incorporate the CSG encoder or CSG decoder as appropriate.
He,P.; Blaskiewicz, M.; Fischer, W.
2009-01-02
In this report we summarize electron-cloud simulations for the RHIC dipole regions at injection and transition to estimate if scrubbing over practical time scales at injection would reduce the electron cloud density at transition to significantly lower values. The lower electron cloud density at transition will allow for an increase in the ion intensity.
Low-density to high-density transition in Ce75Al23Si2 metallic glass.
Zeng, Q S; Fang, Y Z; Lou, H B; Gong, Y; Wang, X D; Yang, K; Li, A G; Yan, S; Lathe, C; Wu, F M; Yu, X H; Jiang, J Z
2010-09-22
Using in situ high-pressure x-ray diffraction (XRD), we observed a pressure-induced polyamorphic transition from the low-density amorphous (LDA) state to the high-density amorphous (HDA) state in Ce(75)Al(23)Si(2) metallic glass at about 2 GPa and 300 K. The thermal stabilities of both LDA and HDA metallic glasses were further investigated using in situ high-temperature and high-pressure XRD, which revealed different pressure dependences of the onset crystallization temperature (T(x)) between them with a turning point at about 2 GPa. Compared with Ce(75)Al(25) metallic glass, minor Si doping shifts the onset polyamorphic transition pressure from 1.5 to 2 GPa and obviously stabilizes both LDA and HDA metallic glasses with higher T(x) and changes their slopes dT(x)/dP. The results obtained in this work reveal another polyamorphous metallic glass system by minor alloying (e.g. Si), which could modify the transition pressure and also properties of LDA and HDA metallic glasses. The minor alloying effect reported here is valuable for the development of more polyamorphous metallic glasses, even multicomponent bulk metallic glasses with modified properties, which will trigger more investigations in this field and improve our understanding of polyamorphism and metallic glasses. PMID:21403196
Charge and transition densities for the samarium isotopes by electron scattering
NASA Astrophysics Data System (ADS)
Moinester, M. A.; Alster, J.; Azuelos, G.; Bellicard, J. B.; Frois, B.; Huet, M.; Leconte, P.; Ho, Phan Xuan
1981-07-01
We analyzed 251.5 and 401.4 MeV electron scattering data on 144,148,150,152Sm. The momentum transfer ranged from 0.6 to 2.5 fm-1. These isotopes span the transition region from the spherical 144Sm to the deformed 152Sm. Ground state charge distributions and lowest 2+ state transition charge densities were determined via a phase shift analysis for elastic scattering and distorted-wave Born approximation calculations for inelastic scattering. Our analysis used charge densities described as a sum of spherical Bessel functions over a radius interval from zero to a cutoff of R, with densities zero at larger radii. The fitting for the ground and 2+ states included constraints in the form of measured Barrett moments from muonic experiments and measured B(E2) transition rates from muonic and other experiments. Error bands were determined for the densities including statistical and normalization uncertainties, and model dependent uncertainties associated with contributions from higher terms in the spherical Bessel function form. We find that as neutrons are added from isotope to isotope, the charge is displaced from the region of 4.0 fm to the region of 7.5 fm. The rms radii of 144,148,150,152Sm were deduced with uncertainties of about 0.006 to 0.009 fm. [NUCLEAR REACTIONS 144,148,150,152Sm(e,e') analysis. Determination of charge and transition densities via Fourier-Bessel analysis.
Lifshitz transition in two-dimensional spin-density wave models
Lin, Jie
2010-11-09
We argue that both pocket-disappearing and neck-disrupting types of Lifshitz transitions can be realized in two-dimensional spin-density wave models for underdoped cuprates, and study both types of transitions with impurity scattering treated in the self-consistent Born approximation. We first solve for the electron self-energy from the self-consistent equation, and then study the low-temperature electrical conductivity and thermopower. Close to the Lifshitz transition, the thermopower is strongly enhanced. For the pocket-disappearing type, it has a sharp peak while for the neck-disrupting type, it changes sign at the transition, with its absolute value peaked on both sides of the transition. We discuss possible applications to underdoped cuprates.
Confinement transition to density wave order in metallic doped spin liquids
NASA Astrophysics Data System (ADS)
Patel, Aavishkar A.; Chowdhury, Debanjan; Allais, Andrea; Sachdev, Subir
2016-04-01
Insulating quantum spin liquids can undergo a confinement transition to a valence bond solid via the condensation of topological excitations of the associated gauge theory. We extend the theory of such transitions to fractionalized Fermi liquids (FL*): These are metallic doped spin liquids in which the Fermi surfaces only have gauge neutral quasiparticles. Using insights from a duality transform on a doped quantum dimer model for the U(1)-FL* state, we show that projective symmetry group of the theory of the topological excitations remains unmodified, but the Fermi surfaces can lead to additional frustrating interactions. We propose a theory for the confinement transition of Z2-FL* states via the condensation of visons. A variety of confining, incommensurate density wave states are possible, including some that are similar to the incommensurate d -form factor density wave order observed in several recent experiments on the cuprate superconductors.
The dipole moment of the spin density as a local indicator for phase transitions
Schmitz, D.; Schmitz-Antoniak, C.; Warland, A.; Darbandi, M.; Haldar, S.; Bhandary, S.; Eriksson, O.; Sanyal, B.; Wende, H.
2014-01-01
The intra-atomic magnetic dipole moment - frequently called 〈Tz〉 term - plays an important role in the determination of spin magnetic moments by x-ray absorption spectroscopy for systems with nonspherical spin density distributions. In this work, we present the dipole moment as a sensitive monitor to changes in the electronic structure in the vicinity of a phase transiton. In particular, we studied the dipole moment at the Fe2+ and Fe3+ sites of magnetite as an indicator for the Verwey transition by a combination of x-ray magnetic circular dichroism and density functional theory. Our experimental results prove that there exists a local change in the electronic structure at temperatures above the Verwey transition correlated to the known spin reorientation. Furthermore, it is shown that measurement of the dipole moment is a powerful tool to observe this transition in small magnetite nanoparticles for which it is usually screened by blocking effects in classical magnetometry. PMID:25041757
Elastic anomalies at the charge density wave transition in TbTe3
NASA Astrophysics Data System (ADS)
Saint-Paul, M.; Guttin, C.; Lejay, P.; Remenyi, G.; Leynaud, O.; Monceau, P.
2016-05-01
The set of elastic constants of the charge density wave (CDW) rare earth tritelluride TbTe3 has been measured at 15 MHz in the temperature range 300-360 K. Large anomalies in the velocity and ultrasonic attenuation of the longitudinal C11 and C33 modes are observed at the charge density wave phase transition TCDW=333 K. Anisotropic stress dependence ∂TCDW / ∂σ is found, the components ∂TCDW / ∂σ11 and ∂TCDW / ∂σ33 in the (a,c) plane are one order of magnitude larger than the component ∂TCDW / ∂σ22 perpendicular to it. The Landau theory has been used to explain the experimental data. Critical behaviour near the charge density wave phase transition is described in terms of a phenomenological dynamic scaling theory.
NASA Astrophysics Data System (ADS)
Chen, Shaohao; Qing, Bo; Li, Jiaming
2007-10-01
Using the multiconfiguration Dirac-Fock method, including the quantum electrodynamics corrections, especially with the Breit interactions, we calculate the electric quadrupole (E2) and magnetic dipole (M1) transition rates for the two transitions D5/2,3/2o2→S3/2o4 of OII . We show systematically that the correlation effects owing to core electron excitations and the Breit interactions are vitally important for the transition rates. We present a benchmark for the intensity ratio between the two transitions in the limit of high electron density in planetary nebulas, i.e., r(∞)=0.345-0.014+0.028 , which is in good agreement with modern astronomical observations.
Chen Shaohao; Qing Bo; Li Jiaming
2007-10-15
Using the multiconfiguration Dirac-Fock method, including the quantum electrodynamics corrections, especially with the Breit interactions, we calculate the electric quadrupole (E2) and magnetic dipole (M1) transition rates for the two transitions {sup 2}D{sub 5/2,3/2}{sup o}{yields}{sup 4}S{sub 3/2}{sup o} of O II. We show systematically that the correlation effects owing to core electron excitations and the Breit interactions are vitally important for the transition rates. We present a benchmark for the intensity ratio between the two transitions in the limit of high electron density in planetary nebulas, i.e., r({infinity})=0.345{sub -0.014}{sup +0.028}, which is in good agreement with modern astronomical observations.
Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura
2015-01-13
Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy. PMID:26574206
The Hagedorn spectrum, nuclear level densities and first order phase transitions
Moretto, Luciano G.; Larsen, A. C.; Guttormsen, M.; Siem, S.
2015-10-15
An exponential mass spectrum, like the Hagedorn spectrum, with slope 1/T{sub H} was interpreted as fixing an upper limiting temperature T{sub H} that the system can achieve. However, thermodynamically, such spectrum indicates a 1{sup st} order phase transition at a fixed temperature T{sub H}. A much lower energy example is the log linear level nuclear density below the neutron binding energy that prevails throughout the nuclear chart. We show that, for non-magic nuclei, such linearity implies a 1{sup st} order phase transition from the pairing superfluid to an ideal gas of quasi particles.
Multiple charge-density-wave transitions in single-crystalline Lu2Ir3Si5
NASA Astrophysics Data System (ADS)
Sangeetha, N. S.; Thamizhavel, A.; Tomy, C. V.; Basu, Saurabh; Awasthi, A. M.; Rajak, Piu; Bhattacharyya, Somnath; Ramakrishnan, S.; Pal, D.
2015-05-01
The physical properties of the single-crystalline samples of Lu2Ir3Si5 have been investigated by magnetic susceptibility, resistivity, and heat capacity studies. We observed multiple charge-density-wave (CDW) transitions in all the measurements. A strong thermal hysteresis at these transitions suggests a possible first order CDW ordering. In addition, the first order nature is ascertained by a very narrow and a huge cusp (62 J/mol K) in the zero field specific heat data which also suggests strong electron-phonon interchain coupling.
NASA Astrophysics Data System (ADS)
Zheng, Yongping; Xiao, Wei; Cho, Maenghyo; Cho, Kyeongjae
2013-10-01
Oxygen adsorption and dissociation on a pristine graphene, nitrogen doped graphene (N-graphene), and transition metal doped graphene (M-graphene) are studied with density functional theory calculations coupled with nudged elastic band (NEB) method. Four 3d transition metals (Fe, Co, Ni, and Cu) are selected as the doping atoms. The O binding energies on the Co-graphene and Ni-graphene have intermediate strength. The O2 dissociation barriers for these two types of doped graphenes are also lower than that on the pristine graphene and N-graphene. The Co and Ni doped graphenes are predicted to be promising ORR catalysts.
Density functional study of complete, first-order and critical wedge filling transitions.
Malijevský, Alexandr; Parry, Andrew O
2013-07-31
We present numerical studies of complete, first-order and critical wedge filling transitions, at a right angle corner, using a microscopic fundamental measure density functional theory. We consider systems with short-ranged, cut-off Lennard-Jones, fluid-fluid forces and two types of wall-fluid potential: a purely repulsive hard wall and also a long-ranged potential with three different strengths. For each of these systems we first determine the wetting properties occurring at a planar wall, including any wetting transition and the dependence of the contact angle on temperature. The hard wall corner is completely filled by vapour on approaching bulk coexistence and the numerical results for the growth of the meniscus thickness are in excellent agreement with effective Hamiltonian predictions for the critical exponents and amplitudes, at leading and next-to-leading order. In the presence of the attractive wall-fluid interaction, the corresponding planar wall-fluid interface exhibits a first-order wetting transition for each of the interaction strengths considered. In the right angle wedge geometry the two strongest interactions produce first-order filling transitions while for the weakest interaction strength, for which wetting and filling occur closest to the bulk critical point, the filling transition is second-order. For this continuous transition the critical exponent describing the divergence of the meniscus thickness is found to be in good agreement with effective Hamiltonian predictions. PMID:23836779
NASA Astrophysics Data System (ADS)
D'Escamard, Gabriella; De Rosa, Claudio; Auriemma, Finizia
2016-05-01
Crosslink sulfur density in rubber compounds and interactions in polymer blends are two of the composition elements that affect the rubber compound properties and glass transition temperature (Tg), which is a marker of polymer properties related to its applications. Natural rubber (NR), butadiene rubber (BR) and styrene-butadiene rubber (SBR) compounds were investigated using calorimetry (DSC) and dynamic mechanical analysis (DMA). The results indicate that the Di Marzio's and Schneider's Models predict with accuracy the dependence of Tg on crosslink density and composition in miscible blends, respectively, and that the two model may represent the base to study the relevant "in service" properties of real rubber compounds.
Zu, Mengjie; Liu, Jun; Tong, Hua; Xu, Ning
2016-08-19
We find that both continuous and discontinuous hexatic-liquid transitions can happen in the melting of two-dimensional solids of soft-core disks. For three typical model systems, Hertzian, harmonic, and Gaussian-core models, we observe the same scenarios. These systems exhibit reentrant crystallization (melting) with a maximum melting temperature T_{m} happening at a crossover density ρ_{m}. The hexatic-liquid transition at a density smaller than ρ_{m} is discontinuous. Liquid and hexatic phases coexist in a density interval, which becomes narrower with increasing temperature and tends to vanish approximately at T_{m}. Above ρ_{m}, the transition is continuous, in agreement with the Kosterlitz-Thouless-Halperin-Nelson-Young theory. For these soft-core systems, the nature of the hexatic-liquid transition depends on density (pressure), with the melting at ρ_{m} being a plausible transition point from discontinuous to continuous hexatic-liquid transition. PMID:27588868
NASA Astrophysics Data System (ADS)
Zu, Mengjie; Liu, Jun; Tong, Hua; Xu, Ning
2016-08-01
We find that both continuous and discontinuous hexatic-liquid transitions can happen in the melting of two-dimensional solids of soft-core disks. For three typical model systems, Hertzian, harmonic, and Gaussian-core models, we observe the same scenarios. These systems exhibit reentrant crystallization (melting) with a maximum melting temperature Tm happening at a crossover density ρm. The hexatic-liquid transition at a density smaller than ρm is discontinuous. Liquid and hexatic phases coexist in a density interval, which becomes narrower with increasing temperature and tends to vanish approximately at Tm. Above ρm, the transition is continuous, in agreement with the Kosterlitz-Thouless-Halperin-Nelson-Young theory. For these soft-core systems, the nature of the hexatic-liquid transition depends on density (pressure), with the melting at ρm being a plausible transition point from discontinuous to continuous hexatic-liquid transition.
Coherent structural dynamics of a prototypical charge-density-wave-to-metal transition.
Huber, T; Mariager, S O; Ferrer, A; Schäfer, H; Johnson, J A; Grübel, S; Lübcke, A; Huber, L; Kubacka, T; Dornes, C; Laulhe, C; Ravy, S; Ingold, G; Beaud, P; Demsar, J; Johnson, S L
2014-07-11
Using femtosecond time-resolved x-ray diffraction, we directly monitor the coherent lattice dynamics through an ultrafast charge-density-wave-to-metal transition in the prototypical Peierls system K(0.3)MoO(3) over a wide range of relevant excitation fluences. While in the low fluence regime we directly follow the structural dynamics associated with the collective amplitude mode; for fluences above the melting threshold of the electronic density modulation we observe a transient recovery of the periodic lattice distortion. We can describe these structural dynamics as a motion along the coordinate of the Peierls distortion triggered by the prompt collapse of electronic order after photoexcitation. The results indicate that the dynamics of a structural symmetry-breaking transition are determined by a high-symmetry excited state potential energy surface distinct from that of the initial low-temperature state. PMID:25062214
Fragment transition density method to calculate electronic coupling for excitation energy transfer
Voityuk, Alexander A.
2014-06-28
A general approach, the Fragment Transition Density (FTD) scheme, is introduced to estimate electronic coupling for excitation energy transfer in a molecular system. Within this method, the excitation energies and transition densities of the system are used to derive the coupling matrix element. The scheme allows one to treat systems where exciton donor and acceptor are close together and their exchange interaction and orbital overlap are significant. The FTD method can be applied in combination with any quantum mechanical approach to treat excited states of general nature including single-, double-, and higher excitations. Using FTD approach, we derive excitonic couplings for several systems computed with the CIS, TD DFT and MS-CASPT2 methods. In particular, it is shown that the estimated coupling values in DNA π-stacks are strongly affected by the short-range electronic interaction of adjacent nucleobases.
Coherent Structural Dynamics of a Prototypical Charge-Density-Wave-to-Metal Transition
NASA Astrophysics Data System (ADS)
Huber, T.; Mariager, S. O.; Ferrer, A.; Schäfer, H.; Johnson, J. A.; Grübel, S.; Lübcke, A.; Huber, L.; Kubacka, T.; Dornes, C.; Laulhe, C.; Ravy, S.; Ingold, G.; Beaud, P.; Demsar, J.; Johnson, S. L.
2014-07-01
Using femtosecond time-resolved x-ray diffraction, we directly monitor the coherent lattice dynamics through an ultrafast charge-density-wave-to-metal transition in the prototypical Peierls system K0.3MoO3 over a wide range of relevant excitation fluences. While in the low fluence regime we directly follow the structural dynamics associated with the collective amplitude mode; for fluences above the melting threshold of the electronic density modulation we observe a transient recovery of the periodic lattice distortion. We can describe these structural dynamics as a motion along the coordinate of the Peierls distortion triggered by the prompt collapse of electronic order after photoexcitation. The results indicate that the dynamics of a structural symmetry-breaking transition are determined by a high-symmetry excited state potential energy surface distinct from that of the initial low-temperature state.
Density-functional Monte-Carlo simulation of CuZn order-disorder transition
Khan, Suffian N.; Eisenbach, Markus
2016-01-25
We perform a Wang-Landau Monte Carlo simulation of a Cu0.5Zn0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT) via the all-electron Korringa-Kohn- Rostoker method and self-consistent potentials. Here we find CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific-heat, and short-range order as a function ofmore » internal energy.« less
Steam Reforming on Transition-metal Carbides from Density-functional Theory
Vojvodic, Aleksandra
2012-05-11
A screening study of the steam reforming reaction on clean and oxygen covered early transition-metal carbides surfaces is performed by means of density-functional theory calculations. It is found that carbides provide a wide spectrum of reactivities, from too reactive via suitable to too inert. Several molybdenum-based systems are identified as possible steam reforming catalysts. The findings suggest that carbides provide a playground for reactivity tuning, comparable to the one for pure metals.
Zhao, Zuofeng; Angell, C Austen
2016-02-12
The striking increases in response functions observed during supercooling of pure water have been the source of much interest and controversy. Imminent divergences of compressibility etc. unfortunately cannot be confirmed due to pre-emption by ice crystallization. Crystallization can be repressed by addition of second components, but these usually destroy the anomalies of interest. Here we study systems in which protic ionic liquid second components dissolve ideally in water, and ice formation is avoided without destroying the anomalies. We observe a major heat capacity spike during cooling, which is reversed during heating, and is apparently of first order. It occurs just before the glassy state is reached and is preceded by water-like density anomalies. We propose that it is the much-discussed liquid-liquid transition previously hidden by crystallization. Fast cooling should allow the important fluctuations/structures to be preserved in the glassy state for leisurely investigation. PMID:26756943
NASA Astrophysics Data System (ADS)
Lim, S. P.; Sheng, D. N.
2016-07-01
A many-body localized (MBL) state is a new state of matter emerging in a disordered interacting system at high-energy densities through a disorder-driven dynamic phase transition. The nature of the phase transition and the evolution of the MBL phase near the transition are the focus of intense theoretical studies with open issues in the field. We develop an entanglement density matrix renormalization group (En-DMRG) algorithm to accurately target highly excited states for MBL systems. By studying the one-dimensional Heisenberg spin chain in a random field, we demonstrate the accuracy of the method in obtaining energy eigenstates and the corresponding statistical results of quantum states in the MBL phase. Based on large system simulations by En-DMRG for excited states, we demonstrate some interesting features in the entanglement entropy distribution function, which is characterized by two peaks: one at zero and another one at the quantized entropy S =ln2 with an exponential decay tail on the S >ln2 side. Combining En-DMRG with exact diagonalization simulations, we demonstrate that the transition from the MBL phase to the delocalized ergodic phase is driven by rare events where the locally entangled spin pairs develop power-law correlations. The corresponding phase diagram contains an intermediate or crossover regime, which has power-law spin-z correlations resulting from contributions of the rare events. We discuss the physical picture for the numerical observations in this regime, where various distribution functions are distinctly different from results deep in the ergodic and MBL phases for finite-size systems. Our results may provide new insights for understanding the phase transition in such systems.
NASA Astrophysics Data System (ADS)
Dang, Hung T.; Ai, Xinyuan; Millis, Andrew J.; Marianetti, Chris A.
2014-09-01
The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite transition-metal oxides of the form ABO3 with a rare-earth ion A =Sr, La, Y and transition metal B =Ti, V, Cr. The correlated subspace is constructed from atomiclike d orbitals defined using maximally localized Wannier functions derived from the full p-d manifold; for comparison, results obtained using a projector method are also given. Paramagnetic DFT + DMFT computations using full charge self-consistency along with the standard "fully localized limit" (FLL) double counting are shown to incorrectly predict that LaTiO3, YTiO3, LaVO3, and SrMnO3 are metals. A more general examination of the dependence of physical properties on the mean p-d energy splitting, the occupancy of the correlated d states, the double-counting correction, and the lattice structure demonstrates the importance of charge-transfer physics even in the early transition-metal oxides and elucidates the factors underlying the failure of the standard approximations. If the double counting is chosen to produce a p-d splitting consistent with experimental spectra, single-site dynamical mean-field theory provides a reasonable account of the materials properties. The relation of the results to those obtained from "d-only" models in which the correlation problem is based on the frontier orbital p-d antibonding bands is determined. It is found that if an effective interaction U is properly chosen the d-only model provides a good account of the physics of the d1 and d2 materials.
Kang, Joohoon; Seo, Jung-Woo T; Alducin, Diego; Ponce, Arturo; Yacaman, Miguel Jose; Hersam, Mark C
2014-01-01
Two-dimensional transition metal dichalcogenides have emerged as leading successors to graphene due to their diverse properties, which depend sensitively on sample thickness. Although solution-based exfoliation methods hold promise for scalable production of these materials, existing techniques introduce irreversible structural defects and/or lack sufficient control over the sample thickness. In contrast, previous work on carbon nanotubes and graphene has shown that isopycnic density gradient ultracentrifugation can produce structurally and electronically monodisperse nanomaterial populations. However, this approach cannot be directly applied to transition metal dichalcogenides due to their high intrinsic buoyant densities when encapsulated with ionic small molecule surfactants. Here, we overcome this limitation and thus demonstrate thickness sorting of pristine molybdenum disulfide (MoS2) by employing a block copolymer dispersant composed of a central hydrophobic unit flanked by hydrophilic chains that effectively reduces the overall buoyant density in aqueous solution. The resulting solution-processed monolayer MoS2 samples exhibit strong photoluminescence without further chemical treatment. PMID:25391315
Phase transitions and charge ordering in a square spin ice model with conserved monopole density
NASA Astrophysics Data System (ADS)
Xie, Yunlong; Zhou, Xiaohui; Liu, Jun-Ming
2015-03-01
Artificial spin ices represent a class of highly interested frustrated magnetic systems under intensive investigations for fascinating ground states and thermodynamics/dynamics of spin excitations in recent years. As one of these issues, magnetic charge ordering and the corresponding phase transitions in the two-dimensional system are emerging topics in condensed matter physics. In this work, we investigate all the monopole-ordered phases of the square spin ice model using the conserved monopole density algorithm. In low monopole density (ρ ~ 0), the Coulomb potential determines the monopoles' dynamics. We test the Coulomb's law in a two-dimension lattice and justify the monopole dimerization which is quite different from the three-dimensional pyrochlore spin ice. These monopole dimers are charge neutral, and the interactions between them have also been investigated using our algorithm. In the cases of high monopole density (ρ ~ 1), the system is similar to the dipolar kagome spin ice model, and our simulation results show that there exists an intermediate phase between the paramagnetic phase and the ordered magnetic phase. Such intermediate phase can be distinguished by the order of magnetic charges. In a cooling process, the system undergoes a two-stage magnetic phase transition before freezing to the long range magnetic ordered phase via a staggered charge ordering. Furthermore, a liquefaction process of monopole dimers can be justified upon the increasing effective internal pressure in the isothermal condition.
NASA Astrophysics Data System (ADS)
Kang, Joohoon; Seo, Jung-Woo T.; Alducin, Diego; Ponce, Arturo; Yacaman, Miguel Jose; Hersam, Mark C.
2014-11-01
Two-dimensional transition metal dichalcogenides have emerged as leading successors to graphene due to their diverse properties, which depend sensitively on sample thickness. Although solution-based exfoliation methods hold promise for scalable production of these materials, existing techniques introduce irreversible structural defects and/or lack sufficient control over the sample thickness. In contrast, previous work on carbon nanotubes and graphene has shown that isopycnic density gradient ultracentrifugation can produce structurally and electronically monodisperse nanomaterial populations. However, this approach cannot be directly applied to transition metal dichalcogenides due to their high intrinsic buoyant densities when encapsulated with ionic small molecule surfactants. Here, we overcome this limitation and thus demonstrate thickness sorting of pristine molybdenum disulfide (MoS2) by employing a block copolymer dispersant composed of a central hydrophobic unit flanked by hydrophilic chains that effectively reduces the overall buoyant density in aqueous solution. The resulting solution-processed monolayer MoS2 samples exhibit strong photoluminescence without further chemical treatment.
Observation and modeling of deflagration-to-detonation (DDT) transition in low-density HMX
NASA Astrophysics Data System (ADS)
Tringe, Joseph; Vandersall, Kevin; Reaugh, Jack; Levie, Harold; Henson, Bryan; Smilowitz, Laura; Parker, Gary
2015-06-01
We employ simultaneous flash x-ray radiography and streak imaging, together with a multi-phase finite element model, to understand deflagration-to-detonation transition (DDT) phenomena in low-density (~ 1.2 gm/cm3) powder of the explosive cyclotetramethylene-tetranitramine (HMX). HMX powder was lightly hand-tamped in a 12.7 mm diameter column, relatively lightly-confined in an optically-transparent polycarbonate cylinder with wall thickness 25.4 mm. We observe apparent compaction of the powder in advance of the detonation transition, both by x-ray contrast and by the motion of small steel spheres pre-emplaced throughout the length of explosive. High-speed imaging along the explosive cylinder length provides a temporally continuous record of the transition that is correlated with the high-resolution x-ray image record. Preliminary simulation of these experiments with the HERMES model implemented in the ALE3D code enables improved understanding of the explosive particle burning, compaction and detonation phenomena which are implied by the observed reaction rate and transition location within the cylinder. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
Possibility of charge density wave transition in a SrPt2Sb2 superconductor.
Ibuka, Soshi; Imai, Motoharu
2016-04-27
The first-order transition at T 0 = 270 K for the platinum-based SrPt2Sb2 superconductor was investigated using x-ray diffraction and magnetic susceptibility measurements. When polycrystalline SrPt2Sb2 was cooled down through T 0, the structure was transformed from monoclinic to a modulated orthorhombic structure, and no magnetic order was formed, which illustrates the possibility of a charge density wave (CDW) transition at T 0. SrPt2Sb2 can thus be a new example to examine the interplay of CDW and superconductivity in addition to SrPt2As2, BaPt2As2, and LaPt2Si2. It is unique that the average structure of the low-temperature phase has higher symmetry than that of the high-temperature phase. PMID:27023674
Density of states at disorder-induced phase transitions in a multichannel Majorana wire
NASA Astrophysics Data System (ADS)
Rieder, Maria-Theresa; Brouwer, Piet W.
2014-11-01
An N -channel spinless p -wave superconducting wire is known to go through a series of N topological phase transitions upon increasing the disorder strength. Here, we show that at each of those transitions the density of states shows a Dyson singularity ν (ɛ ) ∝ɛ-1|lnɛ| -3 , whereas ν (ɛ ) ∝ɛ|α |-1 has a power-law singularity for small energies ɛ away from the critical points. Using the concept of "superuniversality" [Gruzberg et al., Phys. Rev. B 71, 245124 (2005), 10.1103/PhysRevB.71.245124], we are able to relate the exponent α to the wire's transport properties at zero energy and, hence, to the mean free path l and the superconducting coherence length ξ .
NASA Astrophysics Data System (ADS)
Shim, Hyungjoon; Lee, Geunseop; Hyun, Jung-Min; Kim, Hanchul
2015-09-01
Impurities interact with a charge density wave (CDW) and affect the phase transitions in low-dimensional systems. By using scanning tunneling microscopy, we visualize the interaction between oxygen impurities and the CDW in indium atomic wires on Si(111), a prototypical one-dimensional electronic system, and unveil the microscopic mechanism of the intriguing O-induced increase of the transition temperature (Tc). Driven by the fluctuating CDW, the O atoms adopt an asymmetric structure. By adjusting the asymmetry, a pair of O impurities in close distance can pin the one-dimensional CDW, which develops into the two-dimensional domains. First-principles calculations showed that the asymmetric interstitially-incorporated O defects induce shear strains, which assists the formation of hexagon structure of the CDW phase. The cooperative interplay between the O impurities and the CDW is responsible for the enhancement of the CDW condensation and the consequent increase in Tc.
Luo, Da-Wei; Xu, Jing-Bo
2015-03-15
We use an alternative method to investigate the quantum criticality at zero and finite temperature using trace distance along with the density matrix renormalization group. It is shown that the average correlation measured by the trace distance between the system block and environment block in a DMRG sweep is able to detect the critical points of quantum phase transitions at finite temperature. As illustrative examples, we study spin-1 XXZ chains with uniaxial single-ion-type anisotropy and the Heisenberg spin chain with staggered coupling and external magnetic field. It is found that the trace distance shows discontinuity at the critical points of quantum phase transition and can be used as an indicator of QPTs.
Transition-density-fragment interaction approach for exciton-coupled circular dichroism spectra
NASA Astrophysics Data System (ADS)
Fujimoto, Kazuhiro J.
2010-09-01
A transition-density-fragment interaction (TDFI) method for exciton-coupled circular dichroism (ECCD) spectra is proposed. The TDFI method was previously developed for excitation-energy transfer, which led to the successful estimation of the electronic coupling energy between donor and accepter molecules in xanthorhodopsin [K. J. Fujimoto and S. Hayashi, J. Am. Chem. Soc. 131, 14152 (2009)]. In the present study, the TDFI scheme is extended to the ECCD spectral calculation based on the matrix method and is applied to a dimerized retinal (all-trans N-retinylidene-L-alanine Schiff base) chromophore. Compared with the dipole-dipole and transition charge from ESP methods, TDFI has a much improved description of the electronic coupling. In addition, the matrix method combined with TDFI can reduce the computational costs compared with the full quantum-mechanical calculation. These advantages of the present method make it possible to accurately evaluate the CD Cotton effects observed in experiment.
Possibility of charge density wave transition in a SrPt2Sb2 superconductor
NASA Astrophysics Data System (ADS)
Ibuka, Soshi; Imai, Motoharu
2016-04-01
The first-order transition at T 0 = 270 K for the platinum-based SrPt2Sb2 superconductor was investigated using x-ray diffraction and magnetic susceptibility measurements. When polycrystalline SrPt2Sb2 was cooled down through T 0, the structure was transformed from monoclinic to a modulated orthorhombic structure, and no magnetic order was formed, which illustrates the possibility of a charge density wave (CDW) transition at T 0. SrPt2Sb2 can thus be a new example to examine the interplay of CDW and superconductivity in addition to SrPt2As2, BaPt2As2, and LaPt2Si2. It is unique that the average structure of the low-temperature phase has higher symmetry than that of the high-temperature phase.
Gorissen, Mieke; Hooyberghs, Jef; Vanderzande, Carlo
2009-02-01
Cumulants of a fluctuating current can be obtained from a free-energy-like generating function, which for Markov processes equals the largest eigenvalue of a generalized generator. We determine this eigenvalue with the density-matrix renormalization group for stochastic systems. We calculate the variance of the current in the different phases, and at the phase transitions, of the totally asymmetric exclusion process. Our results can be described in the terms of a scaling ansatz that involves the dynamical exponent z . We also calculate the generating function of the dynamical activity (total number of configuration changes) near the absorbing-state transition of the contact process. Its scaling properties can be expressed in terms of known critical exponents. PMID:19391693
Stoessel, J.P.; Wolynes, P.G.
1989-01-01
With analogy to the ''highly accurate'' summation of cluster diagrams for hard sphere fluids a la Carnahan-Starling, we present a simple, real space free energy density functional for arbitrary potential systems, based on the generalization of the second virial coefficient to inhomogeneous systems which, when applied to hard sphere, soft-sphere, and Lennard-Jones freezing, yield melting characteristics in remarkable agreement with experiment. Implications for the liquid-glass transition in all three potential systems are also presented. 45 refs., 7 figs., 1 tab.
NASA Astrophysics Data System (ADS)
Porer, M.; Ménard, J.-M.; Poellmann, C.; Dachraoui, H.; Mouchliadis, L.; Perakis, I. E.; Heinzmann, U.; Demsar, J.; Rossnagel, K.; Galopin, E.; Lemaître, A.; Amo, A.; Bloch, J.; Huber, R.
2016-05-01
Many-body correlation effects in complex quantum systems often lead to phase transitions that bear great technological potential. However, the underlying microscopic driving mechanisms or even the quantum-mechanical properties of the novel ground state often remain elusive. Here we employ phase-locked ultrabroadband terahertz (THz) pulses to disentangle two coexisting orders in the charge density wave phase 1T-TiSe2 via their individual non-equilibrium multi- THz dynamics. Furthermore, we demonstrate that few-cycle THz pulses can project out the matter part of a transient cold exciton-polariton condensate, providing novel insights into the very nature of this macroscopic quantum state.
NASA Technical Reports Server (NTRS)
Ingels, F.; Schoggen, W. O.
1981-01-01
Several methods for increasing bit transition densities in a data stream are summarized, discussed in detail, and compared against constraints imposed by the 2 MHz data link of the space shuttle high rate multiplexer unit. These methods include use of alternate pulse code modulation waveforms, data stream modification by insertion, alternate bit inversion, differential encoding, error encoding, and use of bit scramblers. The psuedo-random cover sequence generator was chosen for application to the 2 MHz data link of the space shuttle high rate multiplexer unit. This method is fully analyzed and a design implementation proposed.
Precise Measurements of the Density and Critical Phenomena Near Phase Transitions in Liquid Helium
NASA Technical Reports Server (NTRS)
Yeh, Nai-Chang
1997-01-01
The first-year progress for the project of precise measurements of the density and critical phenomena of helium near phase transitions is summarized below: (1) completion of a cryogenic sample probe for the proposed measurements, and the rehabilitation of a designated laboratory at Caltech for this project; (2) construction and testing of a superconducting niobium cavity; (3) acquisition of one phase-locked-loop system for high-resolution frequency control and read- out; (4) setting up high-resolution thermometry (HRT) for temperature readout and control; (5) developing new approaches for calibrating the coefficient between the resonant frequency shift (delta f) and the helium density (rho), as well as for measuring the effect of gravity on T(sub lambda) to a much better precision; (6) programming of the interface control of all instruments for automatic data acquisition; and (7) improving data analyses and fitting procedures.
Truncated Transition Densities for Analysis of (Nonlinear) Optical Properties of carbo-Chromophores.
Poidevin, Corentin; Lepetit, Christine; Ben Amor, Nadia; Chauvin, Remi
2016-08-01
The optical properties of several quadrupolar carbo-benzene derivatives are investigated at various levels of calculation (TDDFT and CASPT2) and analyzed using a new theoretical tool here disclosed: The "visualization" of the transition dipole moment from the transition density truncated to the main monoexcitations involved in the electronic transition (TTD). The experimental or calculated one-photon UV-visible absorption spectra of the carbo-benzene derivatives fit with the Gouterman model originally proposed for porphyrins, where the first four excited states involve linear combinations of monoexcitations of the same four frontier molecular orbitals. The relative intensities of the absorption bands are analyzed from the transition dipole moments calculated from the TTDs and an analogy between porphyrins and carbo-benzenes is argued. The two-photon absorption (TPA) cross section related to the third-order nonlinear optical response is calculated for each two-photon-allowed excited state |f⟩ from the contribution of all possible intermediate excited states |i⟩ using the "sum-over-state" (SOS) scheme. The quadrupolar carbo-benzene derivatives fit into the three-level model, as their TPA cross section exhibits a dominant contribution of one of the intermediate excited states. The origin of TPA efficiency (enhancement) upon carbo-merisation of the C-C link to the para-substituents is discussed from the excitation energies of the intermediate and final excited states and from the two corresponding transition dipole moments (μ0i and μif). The latter may be calculated from the TTDs. PMID:27359162
Securing the Extremely Low-Densities of Low-Mass Planets Characterized by Transit Timing Variations
NASA Astrophysics Data System (ADS)
Ford, Eric B.
2015-12-01
Transit timing variations (TTVs) provide an excellent tool to characterize the masses and orbits of dozens of small planets, including many at orbital periods beyond the reach of both Doppler surveys and photoevaporation-induced atmospheric loss. Dynamical modeling of these systems has identified low-mass planets with surprisingly large radii and low densities (e.g., Kepler-79d, Jontof-Hutter et al. 2014; Kepler-51, Masuda 2014; Kepler-87c, Ofir et al. 2014). Additional low-density, low-mass planets will likely become public before ESS III (Jontof-Hutter et al. in prep). Collectively, these results suggest that very low density planets with masses of 2-6 MEarth are not uncommon in compact multiple planet systems. Some astronomers have questioned whether there could be an alternative interpretation of the TTV observations. Indeed, extraordinary claims require extraordinary evidence. While the physics of TTVs is rock solid, the statistical analysis of Kepler observations can be challenging, due to the complex interactions between model parameters and high-dimensional parameter spaces that must be explored. We summarize recent advances in computational statistics that enable robust characterization of planetary systems using TTVs. We present updated analyses of a few particularly interesting systems and discuss the implications for the robustness of extremely low densities for low-mass planets. Such planets pose an interesting challenge for planet formation theory and are motivating detailed theoretical studies (e.g., Lee & Chiang 2015 and associated ESS III abstracts).
Song, Yun S.; Steinrücken, Matthias
2012-01-01
The transition density function of the Wright–Fisher diffusion describes the evolution of population-wide allele frequencies over time. This function has important practical applications in population genetics, but finding an explicit formula under a general diploid selection model has remained a difficult open problem. In this article, we develop a new computational method to tackle this classic problem. Specifically, our method explicitly finds the eigenvalues and eigenfunctions of the diffusion generator associated with the Wright–Fisher diffusion with recurrent mutation and arbitrary diploid selection, thus allowing one to obtain an accurate spectral representation of the transition density function. Simplicity is one of the appealing features of our approach. Although our derivation involves somewhat advanced mathematical concepts, the resulting algorithm is quite simple and efficient, only involving standard linear algebra. Furthermore, unlike previous approaches based on perturbation, which is applicable only when the population-scaled selection coefficient is small, our method is nonperturbative and is valid for a broad range of parameter values. As a by-product of our work, we obtain the rate of convergence to the stationary distribution under mutation–selection balance. PMID:22209899
Gazzadi, Gian Carlo; Frabboni, Stefano
2015-01-01
Suspended nanowires (SNWs) have been deposited from Co-carbonyl precursor (Co2(CO)8) by focused electron beam induced deposition (FEBID). The SNWs dimensions are about 30-50 nm in diameter and 600-850 nm in length. The as-deposited material has a nanogranular structure of mixed face-centered cubic (FCC) and hexagonal close-packed (HCP) Co phases, and a composition of 80 atom % Co, 15 atom % O and 5 atom % C, as revealed by transmission electron microscopy (TEM) analysis and by energy-dispersive X-ray (EDX) spectroscopy, respectively. Current (I)-voltage (V) measurements with current densities up to 10(7) A/cm(2) determine different structural transitions in the SNWs, depending on the I-V history. A single measurement with a sudden current burst leads to a polycrystalline FCC Co structure extended over the whole wire. Repeated measurements at increasing currents produce wires with a split structure: one half is polycrystalline FCC Co and the other half is graphitized C. The breakdown current density is found at 2.1 × 10(7) A/cm(2). The role played by resistive heating and electromigration in these transitions is discussed. PMID:26199833
NASA Astrophysics Data System (ADS)
Dang, Hung
2015-03-01
Recently, the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) has become a widely-used beyond-mean-field approach for strongly correlated materials. However, not only is the correlation treated in DMFT but also in DFT to some extent, a problem arises as the correlation is counted twice in the DFT+DMFT framework. The correction for this problem is still not well-understood. To gain more understanding of this ``double counting'' problem, I provide a detailed study of the metal-insulator transition in transition metal oxides in the subspace of oxygen p and transition metal correlated d orbitals using DFT+DMFT. I will show that the fully charge self-consistent DFT+DMFT calculations with the standard ``fully-localized limit'' (FLL) double counting correction fail to predict correctly materials such as LaTiO3, LaVO3, YTiO3 and SrMnO3 as insulators. Investigations in a wide range of the p- d splitting, the d occupancy, the lattice structure and the double counting correction itself will be presented to understand the reason behind this failure. I will also show that if the double counting correction is chosen to reproduce the p- d splitting consistent with experimental data, the DFT+DMFT approach can still give reasonable results in comparison with experiments.
Fanarraga, M.L.
2009-02-01
Microglia are highly dynamic cells of the CNS that continuously survey the welfare of the neural parenchyma and play key roles modulating neurogenesis and neuronal cell death. In response to injury or pathogen invasion parenchymal microglia transforms into a more active cell that proliferates, migrates and behaves as a macrophage. The acquisition of these extra skills implicates enormous modifications of the microtubule and actin cytoskeletons. Here we show that tubulin cofactor B (TBCB), which has been found to contribute to various aspects of microtubule dynamics in vivo, is also implicated in microglial cytoskeletal changes. We find that TBCB is upregulated in post-lesion reactive parenchymal microglia/macrophages, in interferon treated BV-2 microglial cells, and in neonate amoeboid microglia where the microtubule densities are remarkably low. Our data demonstrate that upon TBCB downregulation both, after microglia differentiation to the ramified phenotype in vivo and in vitro, or after TBCB gene silencing, microtubule densities are restored in these cells. Taken together these observations support the view that TBCB functions as a microtubule density regulator in microglia during activation, and provide an insight into the understanding of the complex mechanisms controlling microtubule reorganization during microglial transition between the amoeboid, ramified, and reactive phenotypes.
Koperwas, K. Grzybowski, A.; Grzybowska, K.; Wojnarowska, Z.; Paluch, M.
2015-07-14
In this paper, we define and experimentally verify thermodynamic characteristics of the liquid-glass transition, taking into account a kinetic origin of the process. Using the density scaling law and the four-point measure of the dynamic heterogeneity of molecular dynamics of glass forming liquids, we investigate contributions of enthalpy, temperature, and density fluctuations to spatially heterogeneous molecular dynamics at the liquid-glass transition, finding an equation for the pressure coefficient of the glass transition temperature, dTg/dp. This equation combined with our previous formula for dTg/dp, derived solely from the density scaling criterion, implies a relationship among thermodynamic coefficients at Tg. Since this relationship and both the equations for dTg/dp are very well validated using experimental data at Tg, they are promising alternatives to the classical Prigogine-Defay ratio and both the Ehrenfest equations in case of the liquid-glass transition.
Siclari, Francesca; Bernardi, Giulio; Riedner, Brady A.; LaRocque, Joshua J.; Benca, Ruth M.; Tononi, Giulio
2014-01-01
Objectives: To assess how the characteristics of slow waves and spindles change in the falling-asleep process. Design: Participants undergoing overnight high-density electroencephalographic recordings were awakened at 15- to 30-min intervals. One hundred forty-one falling-asleep periods were analyzed at the scalp and source level. Setting: Sleep laboratory. Participants: Six healthy participants. Interventions: Serial awakenings. Results: The number and amplitude of slow waves followed two dissociated, intersecting courses during the transition to sleep: slow wave number increased slowly at the beginning and rapidly at the end of the falling-asleep period, whereas amplitude at first increased rapidly and then decreased linearly. Most slow waves occurring early in the transition to sleep had a large amplitude, a steep slope, involved broad regions of the cortex, predominated over frontomedial regions, and preferentially originated from the sensorimotor and the posteromedial parietal cortex. Most slow waves occurring later had a smaller amplitude and slope, involved more circumscribed parts of the cortex, and had more evenly distributed origins. Spindles were initially sparse, fast, and involved few cortical regions, then became more numerous and slower, and involved more areas. Conclusions: Our results provide evidence for two types of slow waves, which follow dissociated temporal courses in the transition to sleep and have distinct cortical origins and distributions. We hypothesize that these two types of slow waves result from two distinct synchronization processes: (1) a “bottom-up,” subcorticocortical, arousal system-dependent process that predominates in the early phase and leads to type I slow waves, and (2) a “horizontal,” corticocortical synchronization process that predominates in the late phase and leads to type II slow waves. The dissociation between these two synchronization processes in time and space suggests that they may be differentially
HATS-8b: A Low-density Transiting Super-Neptune
NASA Astrophysics Data System (ADS)
Bayliss, D.; Hartman, J. D.; Bakos, G. Á.; Penev, K.; Zhou, G.; Brahm, R.; Rabus, M.; Jordán, A.; Mancini, L.; de Val-Borro, M.; Bhatti, W.; Espinoza, N.; Csubry, Z.; Howard, A. W.; Fulton, B. J.; Buchhave, L. A.; Henning, T.; Schmidt, B.; Ciceri, S.; Noyes, R. W.; Isaacson, H.; Marcy, G. W.; Suc, V.; Lázár, J.; Papp, I.; Sári, P.
2015-08-01
HATS-8b is a low density transiting super-Neptune discovered as part of the HATSouth project. The planet orbits its solar-like G-dwarf host (V = 14.03+/- 0.10, {T}{eff} = 5679+/- 50 K) with a period of 3.5839 days. HATS-8b is the third lowest-mass transiting exoplanet to be discovered from a wide-field ground-based search, and with a mass of 0.138+/- 0.019 {M}{{J}} it is approximately halfway between the masses of Neptune and Saturn. However, HATS-8b has a radius of {0.873}-0.075+0.123 {R}{{J}}, resulting in a bulk density of just 0.259+/- 0.091 {{g}} {{cm}}-3. The metallicity of the host star is super-solar ([{Fe}/{{H}}] = 0.210+/- 0.080), providing evidence against the idea that low-density exoplanets form from metal-poor environments. The low density and large radius of HATS-8b results in an atmospheric scale height of almost 1000 km, and in addition to this there is an excellent reference star of nearly equal magnitude at just 19″ separation in the sky. These factors make HATS-8b an exciting target for future atmospheric characterization studies, particularly for long-slit transmission spectroscopy. The HATSouth network is operated by a collaboration consisting of Princeton University (PU), the Max Planck Institute für Astronomie (MPIA), the Australian National University (ANU), and the Pontificia Universidad Católica de Chile (PUC). The station at Las Campanas Observatory (LCO) of the Carnegie Institute is operated by PU in conjunction with PUC, the station at the High Energy Spectroscopic Survey site is operated in conjunction with MPIA, and the station at Siding Spring Observatory is operated jointly with ANU. This paper includes data gathered with the 6.5 m Magellan Telescopes located in LCO, Chile. The work is based in part on observations made with the MPG 2.2 m Telescope and the ESO 3.6 m Telescope at the ESO Observatory in La Silla. This paper uses observations obtained using the facilities of the Las Cumbres Observatory Global Telescope.
Thickness dependence of the charge-density-wave transition temperature in VSe{sub 2}
Yang, Jiyong; Liu, Yan; Du, Haifeng; Ning, Wei; Zheng, Guolin; Jin, Chiming; Han, Yuyan; Wang, Ning; Tian, Mingliang Zhang, Yuheng; Wang, Weike; Yang, Zhaorong
2014-08-11
A set of three-dimensional charge-density-wave (3D CDW) VSe{sub 2} nano-flakes with different thicknesses were obtained by the scotch tape-based micro-mechanical exfoliation method. Resistivity measurements showed that the 3D CDW transition temperature T{sub p} decreases systematically from 105 K in bulk to 81.8 K in the 11.6 nm thick flake. The Hall resistivity ρ{sub xy} of all the flakes showed a linear dependent behavior against the magnetic field with a residual electron concentration of the order of ∼10{sup 21} cm{sup −3} at 5 K. The electron concentration n increases slightly as the thickness d decreases, possibly due to the CDW gap is reduced with the decrease of the thickness.
Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.
2013-02-01
It is well known that screw dislocation motion dominates the plastic deformation in body-centered-cubic metals at low temperatures. The nature of the nonplanar structure of screw dislocations gives rise to high lattice friction, which results in strong temperature and strain rate dependence of plastic flow. Thus the nature of the Peierls potential, which is responsible for the high lattice resistance, is an important physical property of the material. However, current empirical potentials give a complicated picture of the Peierls potential. Here, we investigate the nature of the Peierls potential using density functional theory in the bcc transition metals. The results show that the shape of the Peierls potential is sinusoidal for every material investigated. Furthermore, we show that the magnitude of the potential scales strongly with the energy per unit length of the screw dislocation in the material.
New density functional approach for solid-liquid-vapor transitions in pure materials.
Kocher, Gabriel; Provatas, Nikolas
2015-04-17
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most quantitative features to date in PFC modeling of pure substances, and full consistency with thermodynamics in pressure-volume-temperature space is demonstrated. A method to control either the volume or the pressure of the system is also introduced. Nonequilibrium simulations show that 2- and 3-phase growth of solid, vapor, and liquid can be achieved, while our formalism also allows for a full range of pressure-induced transformations. This model opens up a new window for the study of pressure driven interactions of condensed phases with vapor, an experimentally relevant paradigm previously missing from phase field crystal theories. PMID:25933321
New Density Functional Approach for Solid-Liquid-Vapor Transitions in Pure Materials
NASA Astrophysics Data System (ADS)
Kocher, Gabriel; Provatas, Nikolas
2015-04-01
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most quantitative features to date in PFC modeling of pure substances, and full consistency with thermodynamics in pressure-volume-temperature space is demonstrated. A method to control either the volume or the pressure of the system is also introduced. Nonequilibrium simulations show that 2- and 3-phase growth of solid, vapor, and liquid can be achieved, while our formalism also allows for a full range of pressure-induced transformations. This model opens up a new window for the study of pressure driven interactions of condensed phases with vapor, an experimentally relevant paradigm previously missing from phase field crystal theories.
Dense attosecond electron sheets from laser wakefields using an up-ramp density transition.
Li, F Y; Sheng, Z M; Liu, Y; Meyer-ter-Vehn, J; Mori, W B; Lu, W; Zhang, J
2013-03-29
Controlled electron injection into a laser-driven wakefield at a well defined space and time is reported based on particle-in-cell simulations. Key novel ingredients are an underdense plasma target with an up-ramp density profile followed by a plateau and a fairly large laser focus diameter that leads to an essentially one-dimensional (1D) regime of laser wakefield, which is different from the bubble (complete blowout) regime occurring for tightly focused drive beams. The up-ramp profile causes 1D wave breaking to occur sharply at the up-ramp-plateau transition. As a result, it generates an ultrathin (few nanometer, corresponding to attosecond duration), strongly overdense relativistic electron sheet that is injected and accelerated in the wakefield. A peaked electron energy spectrum and high charge (∼nC) distinguish the final sheet. PMID:23581329
Calle-Vallejo, Federico; Martínez, José Ignacio; Rossmeisl, Jan
2011-09-14
Low-temperature fuel cells are appealing alternatives to the conventional internal combustion engines for transportation applications. However, in order for them to be commercially viable, effective, stable and low-cost electrocatalysts are needed for the Oxygen Reduction Reaction (ORR) at the cathode. In this contribution, on the basis of Density Functional Theory (DFT) calculations, we show that graphitic materials with active sites composed of 4 nitrogen atoms and transition metal atoms belonging to groups 7 to 9 in the periodic table are active towards ORR, and also towards Oxygen Evolution Reaction (OER). Spin analyses suggest that the oxidation state of those elements in the active sites should in general be +2. Moreover, our results verify that the adsorption behavior of transition metals is not intrinsic, since it can be severely altered by changes in the local geometry of the active site, the chemical nature of the nearest neighbors, and the oxidation states. Nonetheless, we find that these catalysts trend-wise behave as oxides and that their catalytic activity is limited by exactly the same universal scaling relations. PMID:21796295
Hybrid Hartree-Fock density functional study of transition-metal doped ZnO
NASA Astrophysics Data System (ADS)
Betancourt, Jesuan; Kalitsov, Alan; Velev, Julian
2012-02-01
Dilute magnetic semiconductors (DMS) obtained by doping semiconductors with transition metals (TM) hold much promise for spintronics. Transition metal doped ZnO (ZnO:TM) has been investigated for a possible room-temperature DMS. Density functional theory gives incorrect prediction for the band gap of ZnO which leads to diverging interpretations for the magnetic behavior of ZnO:TM [1,2]. Here we report Heyd-Scuseria-Ernzerhof (HSE) hybrid functional study of the electronic structure of ZnO:TM (TM=Cu, Ni, Co, Fe, Mn). The hybrid functional corrects for both the bandgap problem on the host and the lack of correlation in the impurity, without the use of ad-hoc intra-atomic potentials. Our results show although the HSE opens the band gap of the host, the Hubbard splitting of the impurity levels makes the empty impurity levels reside in the host conduction band. This leaves open the possibility for spin polarized carriers. We discuss the validity of the results and explore their implications for the magnetic behavior of ZnO:TM. [1] H. Raebiger, S. Lany, and A. Zunger, Physical Review B 79, 165202 (2009). [2] P. Gopal and N. A. Spaldin, Phys.l Review B 74, 094418 (2006).
Multiple charge density wave transitions in the antiferromagnets R NiC2 (R =Gd ,Tb)
NASA Astrophysics Data System (ADS)
Shimomura, S.; Hayashi, C.; Hanasaki, N.; Ohnuma, K.; Kobayashi, Y.; Nakao, H.; Mizumaki, M.; Onodera, H.
2016-04-01
X-ray scattering and electrical resistivity measurements were performed on GdNiC2 and TbNiC2. We found a set of satellite peaks characterized by q1=(0.5 ,η ,0 ) below T1, at which the resistivity shows a sharp inflection, suggesting the charge density wave (CDW) formation. The value of η decreases with decreasing temperature below T1, and then a transition to a commensurate phase with q1 C=(0.5 ,0.5 ,0 ) takes place. The diffuse scattering observed above T1 indicates the presence of soft phonon modes associated with CDW instabilities at q1 and q2=(0.5 ,0.5 ,0.5 ) . The long-range order given by q2 is developed in addition to that given by q1 C in TbNiC2, while the short-range correlation with q2 persists even at 6 K in GdNiC2. The amplitude of the q1 C lattice modulation is anomalously reduced below an antiferromagnetic transition temperature TN in GdNiC2. In contrast, the q2 order vanishes below TN in TbNiC2. We demonstrate that R NiC2 (R = rare earth) compounds exhibit similarities with respect to their CDW phenomena, and discuss the effects of magnetic transitions on CDWs. We offer a possible displacement pattern of the modulated structure characterized by q1 C and q2 in terms of frustration.
NASA Astrophysics Data System (ADS)
Chevrier, V. L.; Ong, S. P.; Armiento, R.; Chan, M. K. Y.; Ceder, G.
2010-08-01
We compare the accuracy of conventional semilocal density functional theory (DFT), the DFT+U method, and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for structural parameters, redox reaction energies, and formation energies of transition metal compounds. Conventional DFT functionals significantly underestimate redox potentials for these compounds. Zhou [Phys. Rev. B 70, 235121 (2004)]10.1103/PhysRevB.70.235121 addressed this issue with DFT+U and a linear-response scheme for calculating U values. We show that the Li intercalation potentials of prominent Li-ion intercalation battery materials, such as the layered LixMO2 ( M=Co and Ni), LixTiS2 ; olivine LixMPO4 ( M=Mn , Fe, Co, and Ni); and spinel-like LixMn2O4 , LixTi2O4 , are also well reproduced by HSE06, due to the self-interaction error correction from the partial inclusion of Hartree-Fock exchange. For formation energies, HSE06 performs well for transition metal compounds, which typically are not well reproduced by conventional DFT functionals but does not significantly improve the results of nontransition metal oxides. Hence, we find that hybrid functionals provide a good alternative to DFT+U for transition metal applications when the large extra computational effort is compensated by the benefits of (i) avoiding species-specific adjustable parameters and (ii) a more universal treatment of the self-interaction error that is not exclusive to specific atomic orbital projections on selected ions.
Density slope of the nuclear symmetry energy from the neutron skin thickness of heavy nuclei
Chen Liewen; Ko Che Ming; Xu Jun; Li Baoan
2010-08-15
Expressing explicitly the parameters of the standard Skyrme interaction in terms of the macroscopic properties of asymmetric nuclear matter, we show in the Skyrme-Hartree-Fock approach that unambiguous correlations exist between observables of finite nuclei and nuclear matter properties. We find that existing data on neutron skin thickness {Delta}r{sub np} of Sn isotopes give an important constraint on the symmetry energy E{sub sym}({rho}{sub 0}) and its density slope L at saturation density {rho}{sub 0}. Combining these constraints with those from recent analyses of isospin diffusion and the double neutron/proton ratio in heavy-ion collisions at intermediate energies leads to a more stringent limit on L approximately independent of E{sub sym}({rho}{sub 0}). The implication of these new constraints on the {Delta}r{sub np} of {sup 208}Pb as well as the core-crust transition density and pressure in neutron stars is discussed.
Collins, Patricia A; Agarwal, Ajay
2015-01-01
Public transit ridership offers valuable opportunities for modest amounts of daily physical activity (PA). Transit is a more feasible option for most Canadian commuters who live too far from work to walk or cycle, yet public transit usage in midsized Canadian cities has historically remained low due to inefficient transit service. The objectives of this longitudinal study were threefold: to assess whether the introduction of express transit service in the low-density city of Kingston, Ontario, has translated to greater transit use among a targeted employee group; to document the characteristics of those employees that have shifted to transit; and to examine the PA levels of employees using transit compared to other commute modes. An online survey was administered in October 2013 and October 2014 to all non-student employees at Queen's University. 1356 employees completed the survey in 2013, and 1123 in 2014; 656 of these employees completed the survey both years, constituting our longitudinal sample. Year-round transit ridership increased from 5.5% in 2013 to 8.5% in 2014 (p < 0.001). Employees who shifted to transit had fewer household-level opportunities to drive to work and more positive attitudes toward transit. Transit commuters accrued an average of 80 minutes/week of commute-related PA, and 50 minutes/week more total PA than those that commuted entirely passively. Kingston Transit's express service has stimulated an increase in transit ridership among one of their target employers, Queen's University. The findings from this study suggest that shifting to transit from entirely passive commuting can generate higher overall PA levels. PMID:26844163
Collins, Patricia A.; Agarwal, Ajay
2015-01-01
Public transit ridership offers valuable opportunities for modest amounts of daily physical activity (PA). Transit is a more feasible option for most Canadian commuters who live too far from work to walk or cycle, yet public transit usage in midsized Canadian cities has historically remained low due to inefficient transit service. The objectives of this longitudinal study were threefold: to assess whether the introduction of express transit service in the low-density city of Kingston, Ontario, has translated to greater transit use among a targeted employee group; to document the characteristics of those employees that have shifted to transit; and to examine the PA levels of employees using transit compared to other commute modes. An online survey was administered in October 2013 and October 2014 to all non-student employees at Queen's University. 1356 employees completed the survey in 2013, and 1123 in 2014; 656 of these employees completed the survey both years, constituting our longitudinal sample. Year-round transit ridership increased from 5.5% in 2013 to 8.5% in 2014 (p < 0.001). Employees who shifted to transit had fewer household-level opportunities to drive to work and more positive attitudes toward transit. Transit commuters accrued an average of 80 minutes/week of commute-related PA, and 50 minutes/week more total PA than those that commuted entirely passively. Kingston Transit's express service has stimulated an increase in transit ridership among one of their target employers, Queen's University. The findings from this study suggest that shifting to transit from entirely passive commuting can generate higher overall PA levels. PMID:26844163
Superfluid density in He II near the lambda transition: First principles theory
NASA Astrophysics Data System (ADS)
Jackson, H. W.
2015-03-01
A first principles theory of the λ transition in liquid 4He was introduced in a recent paper [H. W. Jackson, J. Low Temp. Phys. 155, 1 (2009)]. In that theory critical fluctuations consisting of isothermal fourth sound waves are treated with quantum statistical mechanics methods in deriving formulas for constant volume conditions for specific heat, correlation length, equal time pair correlation function, and isothermal compressibility. To leading order terms in (Tλ-T) the theory yields exact results α‧=0 and ν‧=2/3 for critical exponents at constant volume. A follow-up study in the present paper demonstrates by a least squares fit that a logarithmic function accurately describes the specific heat at svp when (Tλ-T) is between 10-9 K and 10-5 K. This logarithmic divergent behavior conflicts with previous analyses of experimental data and predictions of renormalization group theory that constant pressure specific heat is finite at Tλ, but Is thermodynamically consistent with logarithmic asymptotic behavior of specific heat at constant volume predicted in the new theory. The first principles theory is extended in this paper to derive formulas for superfluid density and for a relation between superfluid density and correlation length in He II near Tλ. Numerical results based on these formulas are in good agreement with experimental data produced by second sound measurements.
Densities and eccentricities of 139 Kepler planets from transit time variations
Hadden, Sam; Lithwick, Yoram
2014-05-20
We extract densities and eccentricities of 139 sub-Jovian planets by analyzing transit time variations (TTVs) obtained by the Kepler mission through Quarter 12. We partially circumvent the degeneracies that plague TTV inversion with the help of an analytical formula for the TTV. From the observed TTV phases, we find that most of these planets have eccentricities of the order of a few percent. More precisely, the rms eccentricity is 0.018{sub −0.004}{sup +0.005}, and planets smaller than 2.5 R {sub ⊕} are around twice as eccentric as those bigger than 2.5 R {sub ⊕}. We also find a best-fit density-radius relationship ρ ≈ 3 g cm{sup –3} × (R/3 R {sub ⊕}){sup –2.3} for the 56 planets that likely have small eccentricity and hence small statistical correction to their masses. Many planets larger than 2.5 R {sub ⊕} are less dense than water, implying that their radii are largely set by a massive hydrogen atmosphere.
Hybrid Density Functional Calculations of Redox Potentials of Transition Metal Compounds
NASA Astrophysics Data System (ADS)
Armiento, Rickard; Chevrier, Vincent; Ong, Shyue Ping; Ceder, Gerbrand
2010-03-01
Prior works have shown that density functional theory (DFT) with the DFT+U method resolves the underestimation of redox potentials calculated by conventional functionals for a number of transition metal compounds relevant for battery applications, including the olivine LixMPO4 (M = Fe, Mn, Co, Ni), layered LixMO2 (M = Co, Ni) and spinel-like LixMn2O4. We show that the redox potentials of these compounds are also well reproduced by the hybrid density functional by Heyd-Scuseria-Ernzerhof (HSE06). Hybrid functionals combine a conventional DFT functional with a part of Hartree-Fock (HF) exchange. While the HF part increases the computational expense by at least one order of magnitude, it provides, in contrast to DFT+U, a correction for the self-interaction error that does not rely on special treatment of the occupancies of the orbital states of ions or species-specific parameters. We compare the accuracy of regular DFT, DFT+U and HSE06 for the redox potentials, lattice constants, and other properties. Examples of electron delocalization problems connected to the self-interaction error in the systems are discussed, and shown to be resolved both by the hybrid functional and DFT+U methods. Comments are made on the possibility to approach the delocalization problem with a semi-local functional.
NASA Astrophysics Data System (ADS)
Tabtimsai, Chanukorn; Ruangpornvisuti, Vithaya; Wanno, Banchob
2013-03-01
The binding of VIIIB transition metals i.e. Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, and Pt single atoms to single-walled carbon nanotube (SWCNT) was investigated using the density functional theory method. The B3LYP/LanL2DZ calculation shows that all these transition metal atoms have strong binding abilities to SWCNT. The binding abilities of these transition metals onto SWCNT are in following order: Os>Ru>Ir>Fe>Rh>Pt>Ni>Co>Pd. The Os single atom binding on SWCNT is the strongest binding of which the binding energy is -240.66 kcal/mol. The partial charge transfers from transition metal to SWCNT, density of states and energy gaps of metal atoms deposited on SWCNTs were analyzed and reported.
Tuning of the charge-density wave in the halogen-bridged transition-metal linear-chain compounds
Alouani, M.; Wilkins, J.W. ); Albers, R.C.; Wills, J.M. )
1993-08-30
Local-density-approximation calculations are used to show that the metal-metal distance along the chains controls the charge-density wave (CDW) in halogen-bridged transition-metal linear-chain compounds. The strength of the CDW can be understood in terms of a two-band Su-Schrieffer-Heeger model if a hard-core ion-ion repulsion potential is also added. We predict a second-order phase transition from an insulating to a semimetallic ground state and explain trends in dimerization, bond-length ratios, band gaps, and Raman breathing modes in terms of the metal-metal distance.
Tuning of the charge-density wave in the halogen-bridged transition-metal linear-chain compounds
NASA Astrophysics Data System (ADS)
Alouani, M.; Wilkins, J. W.; Albers, R. C.; Wills, J. M.
1993-08-01
Local-density-approximation calculations are used to show that the metal-metal distance along the chains controls the charge-density wave (CDW) in halogen-bridged transition-metal linear-chain compounds. The strength of the CDW can be understood in terms of a two-band Su-Schrieffer-Heeger model if a hard-core ion-ion repulsion potential is also added. We predict a second-order phase transition from an insulating to a semimetallic ground state and explain trends in dimerization, bond-length ratios, band gaps, and Raman breathing modes in terms of the metal-metal distance.
Order-disorder transition in the surface charge-density-wave phase of Cu(001)-c(4x4)-In
Hatta, S.; Okuyama, H.; Aruga, T.; Sakata, O.
2005-08-15
We have investigated the x-ray critical scattering from In/Cu(001) near the charge-density-wave phase transition. The critical exponents of the temperature dependence of the order parameter, the susceptibility, and the correlation length of the order parameter fluctuations are in agreement with those expected for a two-dimensional Ising-type phase transition. The lattice transition temperature, T{sub cl}=345 K, is 60 K lower than that for the electronic transition reported recently. The surface phase transition in this system is not well described by conventional weak- or strong-coupling theories, which assume a single characteristic energy gap. It is suggested that the electronic and lattice degrees of freedom on the surface are governed separately by two different energy gaps.
Gravitational Effects on Flow Instability and Transition in Low Density Jets
NASA Technical Reports Server (NTRS)
Agrawal A. K.; Parthasarathy, K.; Pasumarthi, K.; Griffin, D. W.
2000-01-01
Recent experiments have shown that low-density gas jets injected into a high-density ambient gas undergo an instability mode, leading to highly-periodic oscillations in the flow-field for certain conditions. The transition from laminar to turbulent flow in these jets is abrupt, without the gradual change in scales. Even the fine scale turbulent structure repeats itself with extreme regularity from cycle to cycle. Similar observations were obtained in buoyancy-dominated and momentum-dominated jets characterized by the Richardson numbers, Ri = [gD(rho(sub a)-rho(sub j))/rho(sub j)U(sub j)(exp 2) ] where g is the gravitational acceleration, D is the jet diameter, rho(sub a) and rho(sub a) are, respectively, the free-stream and jet densities, and U(sub j) is the mean jet exit velocity. At high Richardson numbers, the instability is presumably caused by buoyancy since the flow-oscillation frequency (f) or the Strouhal number, St = [fD/U(sub j)] scales with Ri. In momentum-dominated jets, however, the Strouhal number of the oscillating flow is relatively independent of the Ri. In this case, a local absolute instability is predicted in the potential core of low-density jets with S [= rho(sub j)/rho(sub a)] < 0.7, which agrees qualitatively with experiments. Although the instability in gas jets of high Richardson numbers is attributed to buoyancy, direct physical evidence has not been acquired in experiments. If the instability is indeed caused by buoyancy, the near-field flow structure of the jet will change significantly when the buoyancy is removed, for example, in the microgravity environment. Thus, quantitative data on the spatial and temporal evolutions of the instability, length and time scale of the oscillating mode and its effects on the mean flow and breakdown of the potential core are needed in normal and microgravity to delineate gravitational effects in buoyant jets. In momentum dominated low-density jets, the instability is speculated to originate in the
NASA Astrophysics Data System (ADS)
Chen, Hanghui; Millis, Andrew J.
2016-01-01
Previous work on the physical content of exchange-correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of spectra and magnetic moments calculated using charge-only and spin-dependent exchange-correlation functionals as well as their +U and +J extensions confirms previous conclusions that the spin-dependent part of the exchange-correlation functional provides an effective Hund's interaction acting on the transition metal d orbitals. For the local spin density approximation and spin-dependent generalized gradient approximation in the Perdew-Burke-Ernzerhof parametrization, the effective Hund's exchange implied by the spin dependence of the exchange correlation functional is found to be larger than 1 eV. The results indicate that at least as far as applications to transition metals and their oxides are concerned, +U , +J , and +dynamical-mean-field-theory extensions of density functional theory should be based on charge-only exchange-correlation functionals.
AC-field-induced quantum phase transitions in density of states
NASA Astrophysics Data System (ADS)
Yang, Kai-Hua; Liu, Kai-Di; Wang, Huai-Yu; Qin, Chang-Dong
2016-02-01
We investigate the joint effects of the intralead electron interaction and an external alternating gate voltage on the time-averaged local density of states (DOSs) of a quantum dot coupled to two Luttinger-liquid leads in the Kondo regime. A rich dependence of the DOSs on the driving amplitude and intralead interaction is demonstrated. We show that the feature is quite different for different interaction strengths in the presence of the ac field. It is shown that the photon-assisted transport processes cause an additional splitting of the Kondo peak or dip, which exhibits photon-assisted single-channel (1CK) or two-channel Kondo (2CK) physics behavior. The phase transition between photon-assisted 1CK and 2CK physics occurs when the interaction strength is moderately strong. The inelastic channels associated with photon-assisted electron tunneling can dominate electron transport for weak interaction when the ac amplitude is greater than the frequency by one order of magnitude. In the limit of strong interaction the DOSs scale as a power-law behavior which is strongly affected by the ac field.
Linking high-pressure structure and density of albite liquid near the glass transition
NASA Astrophysics Data System (ADS)
Gaudio, Sarah J.; Lesher, Charles E.; Maekawa, Hideki; Sen, Sabyasachi
2015-05-01
The pressure-induced densification of NaAlSi3O8 liquid is determined following annealing immediately above the glass transition and upon quenching from superliquidus temperatures. High-field 27Al magic-angle-spinning NMR spectroscopy is used to investigate the corresponding changes in Al coordination environment that accompany the densification. We show that samples synthesized by quenching from superliquidus temperatures record lower fictive pressures (Pf) than annealed samples at the same nominal load and have lower recovered densities and average Al coordination number. Accounting for differences in Pf brings melt-quench and annealed samples into excellent agreement. The proportion of [5]Al increases from ∼3% to 29% and [6]Al from 0% to 8% between 1.8 and 7.2 GPa. The production of high-coordinated Al ([5]Al + [6]Al) with pressure is most dramatic above 3 GPa. Changes in network topology and structural disorder as revealed by the high-field 27Al NMR spectra provide new insights into the structural mechanisms of densification of the albite liquid. We posit that it is an overall weakening of the network structure on compression that is largely responsible for the anomalous pressure dependence of the transport properties observed for this liquid below ∼5 GPa.
Zeng, Menglong; Shang, Yuan; Araki, Yoichi; Guo, Tingfeng; Huganir, Richard L; Zhang, Mingjie
2016-08-25
Postsynaptic densities (PSDs) are membrane semi-enclosed, submicron protein-enriched cellular compartments beneath postsynaptic membranes, which constantly exchange their components with bulk aqueous cytoplasm in synaptic spines. Formation and activity-dependent modulation of PSDs is considered as one of the most basic molecular events governing synaptic plasticity in the nervous system. In this study, we discover that SynGAP, one of the most abundant PSD proteins and a Ras/Rap GTPase activator, forms a homo-trimer and binds to multiple copies of PSD-95. Binding of SynGAP to PSD-95 induces phase separation of the complex, forming highly concentrated liquid-like droplets reminiscent of the PSD. The multivalent nature of the SynGAP/PSD-95 complex is critical for the phase separation to occur and for proper activity-dependent SynGAP dispersions from the PSD. In addition to revealing a dynamic anchoring mechanism of SynGAP at the PSD, our results also suggest a model for phase-transition-mediated formation of PSD. PMID:27565345
Živković, Daniel; Steinrücken, Matthias; Song, Yun S.; Stephan, Wolfgang
2015-01-01
Advances in empirical population genetics have made apparent the need for models that simultaneously account for selection and demography. To address this need, we here study the Wright–Fisher diffusion under selection and variable effective population size. In the case of genic selection and piecewise-constant effective population sizes, we obtain the transition density by extending a recently developed method for computing an accurate spectral representation for a constant population size. Utilizing this extension, we show how to compute the sample frequency spectrum in the presence of genic selection and an arbitrary number of instantaneous changes in the effective population size. We also develop an alternate, efficient algorithm for computing the sample frequency spectrum using a moment-based approach. We apply these methods to answer the following questions: If neutrality is incorrectly assumed when there is selection, what effects does it have on demographic parameter estimation? Can the impact of negative selection be observed in populations that undergo strong exponential growth? PMID:25873633
Gravitational Effects on Flow Instability and Transition in Low Density Jets
NASA Technical Reports Server (NTRS)
Agrawal A. K.; Parthasarathy, K.; Pasumarthi, K.; Griffin, D. W.
2000-01-01
Recent experiments have shown that low-density gas jets injected into a high-density ambient gas undergo an instability mode, leading to highly-periodic oscillations in the flow-field for certain conditions. The transition from laminar to turbulent flow in these jets is abrupt, without the gradual change in scales. Even the fine scale turbulent structure repeats itself with extreme regularity from cycle to cycle. Similar observations were obtained in buoyancy-dominated and momentum-dominated jets characterized by the Richardson numbers, Ri = [gD(rho(sub a)-rho(sub j))/rho(sub j)U(sub j)(exp 2) ] where g is the gravitational acceleration, D is the jet diameter, rho(sub a) and rho(sub a) are, respectively, the free-stream and jet densities, and U(sub j) is the mean jet exit velocity. At high Richardson numbers, the instability is presumably caused by buoyancy since the flow-oscillation frequency (f) or the Strouhal number, St = [fD/U(sub j)] scales with Ri. In momentum-dominated jets, however, the Strouhal number of the oscillating flow is relatively independent of the Ri. In this case, a local absolute instability is predicted in the potential core of low-density jets with S [= rho(sub j)/rho(sub a)] < 0.7, which agrees qualitatively with experiments. Although the instability in gas jets of high Richardson numbers is attributed to buoyancy, direct physical evidence has not been acquired in experiments. If the instability is indeed caused by buoyancy, the near-field flow structure of the jet will change significantly when the buoyancy is removed, for example, in the microgravity environment. Thus, quantitative data on the spatial and temporal evolutions of the instability, length and time scale of the oscillating mode and its effects on the mean flow and breakdown of the potential core are needed in normal and microgravity to delineate gravitational effects in buoyant jets. In momentum dominated low-density jets, the instability is speculated to originate in the
NASA Astrophysics Data System (ADS)
Singh, Ram Chandra
2007-09-01
We have used the density-functional theory to study the effect of varying temperature on the isotropic-nematic transition of a fluid of molecules interacting via the Gay-Berne intermolecular potential. The nematic phase is found to be stable with respect to isotropic phase in the temperature range 0.80<=T*<=1.25. Pair correlation functions needed as input information in density-functional theory is calculated using the Percus-Yevick integral equation theory. We find that the density-functional theory is good for studying the isotropic-nematic transition in molecular fluids if the values of the pair-correlation functions in the isotropic phase are known accurately. We have also compared our results with computer simulation results wherever they are available.
On the role of the edge density profile for the L-H transition power threshold in ASDEX Upgrade
NASA Astrophysics Data System (ADS)
Shao, L. M.; Wolfrum, E.; Ryter, F.; Birkenmeier, G.; Laggner, F. M.; Viezzer, E.; Fischer, R.; Willensdorfer, M.; Kurzan, B.; Lunt, T.; the ASDEX Upgrade Team
2016-02-01
The L-H transition power threshold ({{P}\\text{L-\\text{H}}} ) in full tungsten (W) wall discharges is lower by 25% compared to those with graphite (C) mix tungsten walls in ASDEX Upgrade (Ryter et al 2013 Nucl. Fusion 53 113003). The lower power threshold in the full tungsten wall discharges has been found to correlate with higher edge density as well as steeper edge density gradient. An estimate of the minimum in the neoclassical radial electric field well inside the separatrix yields a constant value for all analyzed L-H transitions at fixed toroidal magnetic field ({{B}\\text{T}} ). The decrease of the threshold power is explained by the steeper edge density gradient in the discharges with full tungsten wall.
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
NASA Astrophysics Data System (ADS)
Furche, Filipp; Perdew, John P.
2006-01-01
We investigate the performance of contemporary semilocal and hybrid density functionals for bond energetics, structures, dipole moments, and harmonic frequencies of 3d transition-metal (TM) compounds by comparison with gas-phase experiments. Special attention is given to the nonempirical metageneralized gradient approximation (meta-GGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) [Phys. Rev. Lett. 91, 146401 (2003)], which has been implemented in TURBOMOLE for the present work. Trends and error patterns for classes of homologous compounds are analyzed, including dimers, monohydrides, mononitrides, monoxides, monofluorides, polyatomic oxides and halogenides, carbonyls, and complexes with organic π ligands such as benzene and cyclopentadienyl. Weakly bound systems such as Ca2, Mn2, and Zn2 are discussed. We propose a reference set of reaction energies for benchmark purposes. Our all-electron results with quadruple zeta valence basis sets validate semilocal density-functional theory as the workhorse of computational TM chemistry. Typical errors in bond energies are substantially larger than in (organic) main group chemistry, however. The Becke-Perdew'86 [Phys. Rev. A 38, 3098 (1988); Phys. Rev. B 33, 8822 (1986)] GGA and the TPSS meta-GGA have the best price/performance ratio, while the TPSS hybrid functional achieves a slightly lower mean absolute error in bond energies. The popular Becke three-parameter hybrid B3LYP underbinds significantly and tends to overestimate bond distances; we give a possible explanation for this. We further show that hybrid mixing does not reduce the width of the error distribution on our reference set. The error of a functional for the s-d transfer energy of a TM atom does not predict its error for TM bond energies and bond lengths. For semilocal functionals, self-interaction error in one- and three-electron bonds appears to be a major source of error in TM reaction energies. Nevertheless, TPSS predicts the correct ground
Phonon density of states of Fe2O3 across high-pressure structural and electronic transitions
Lin, Jung-Fu; Tse, John S.; Alp, Esen E.; Zhao, Jiyong; Lerche, Michael; Sturhahn, Wolfgang; Xiao, Yuming; Chow, Paul
2011-08-24
High-pressure phonon density of states (PDOS) of Fe₂O₃ across structural and electronic transitions has been investigated by nuclear resonant inelastic x-ray scattering (NRIXS) and first-principles calculations together with synchrotron Mössbauer, x-ray diffraction, and x-ray emission spectroscopies. Drastic changes in elastic, thermodynamic, and vibrational properties of Fe₂O₃ occur across the Rh₂O₃(II)-type structural transition at 40–50 GPa, whereas the Mott insulator-metal transition occurring after the structural transition only causes nominal changes in the properties of the Fe₂O₃. The observed anomalous mode-softening behavior of the elastic constants is associated with the structural transition at 40–50 GPa, leading to substantial changes in the Debye-like part of the PDOS in the terahertz acoustic phonons. Our experimental and theoretical studies provide new insights into the effects of the structural and electronic transitions in the transition-metal oxide (TMO) compounds.
NASA Astrophysics Data System (ADS)
Jontof-Hutter, Daniel; Ford, Eric B.; Rowe, Jason F.; Lissauer, Jack J.; Fabrycky, Daniel C.; Van Laerhoven, Christa; Agol, Eric; Deck, Katherine M.; Holczer, Tomer; Mazeh, Tsevi
2016-03-01
We infer dynamical masses in eight multiplanet systems using transit times measured from Kepler's complete data set, including short-cadence data where available. Of the 18 dynamical masses that we infer, 10 pass multiple tests for robustness. These are in systems Kepler-26 (KOI-250), Kepler-29 (KOI-738), Kepler-60 (KOI-2086), Kepler-105 (KOI-115), and Kepler-307 (KOI-1576). Kepler-105 c has a radius of 1.3 R⊕ and a density consistent with an Earth-like composition. Strong transit timing variation (TTV) signals were detected from additional planets, but their inferred masses were sensitive to outliers or consistent solutions could not be found with independently measured transit times, including planets orbiting Kepler-49 (KOI-248), Kepler-57 (KOI-1270), Kepler-105 (KOI-115), and Kepler-177 (KOI-523). Nonetheless, strong upper limits on the mass of Kepler-177 c imply an extremely low density of ˜0.1 g cm-3. In most cases, individual orbital eccentricities were poorly constrained owing to degeneracies in TTV inversion. For five planet pairs in our sample, strong secular interactions imply a moderate to high likelihood of apsidal alignment over a wide range of possible eccentricities. We also find solutions for the three planets known to orbit Kepler-60 in a Laplace-like resonance chain. However, nonlibrating solutions also match the transit timing data. For six systems, we calculate more precise stellar parameters than previously known, enabling useful constraints on planetary densities where we have secure mass measurements. Placing these exoplanets on the mass-radius diagram, we find that a wide range of densities is observed among sub-Neptune-mass planets and that the range in observed densities is anticorrelated with incident flux.
Evolution of the phonon density of states of LaCoO3 over the spin state transition
Golosova, N. O.; Kozlenko, D. P.; Kolesnikov, Alexander I; Kazimirov, V. Yu.; Smirnov, M. B.; Jirak, Z.; Savenko, B. N.
2011-01-01
The phonon spectra of LaCoO3 were studied by inelastic neutron scattering in the temperature range of 4 120 K. The DFT calculations of the lattice dynamics have been made for interpretation of the experimental data. The observed and calculated phonon frequencies were found to be in a reasonable agreement. The evolution of the phonon density of states over the spin state transition was analyzed. In the low-temperature range (T < 50 K), an increase in the energy of resolved breathing, stretching, and bending phonon modes was found, followed by their softening and broadening at higher temperatures due to the spin state transition and relevant orbital-phonon coupling.
NASA Technical Reports Server (NTRS)
Richards, P. G.; Torr, D. G.; Buonsanto, M. J.; Miller, K. L.
1989-01-01
The ionospheric electron density and temperature variations is simulated during the equinox transition study in September 1984 and the results are compared with measurements made at Millstone Hill. The agreement between the modeled and measured electron density and temperature for the quiet day (18 September) is very good but there are large differences on the day of the storm (19 September). On the storm day, the measured electron density decreases by a factor of 1.7 over the previous day, while the model density actually increases slightly. The model failure is attributed to an inadequate increase in the ratio of atomic oxygen to molecular neutral densities in the MSIS neutral atmosphere model, for this particular storm. A factor of 3 to 5 increase in the molecular to atomic oxygen density ratio at 300 km is needed to explain the observed decrease in electron density. The effect of vibrationally excited N sub 2 on the electron density were studied and found to be small.
NASA Astrophysics Data System (ADS)
Pastore, G.; Bernu, B.; Hansen, J. P.; Hiwatari, Y.
1988-07-01
Using molecular-dynamics (MD) data on a binary-alloy model, we have computed the self (incoherent) -part of the density autocorrelation functions of both species in the supercooled liquid and near the glass transition, over an extensive range of wave numbers. Standard theoretical models of liquid-state theory fail to reproduce the data, while the Chudley-Elliott jump diffusion model yields reasonable results in the glass range. With a suitable scaling of the time axis, the data for different temperatures can be brought onto a single master curve, which is well fitted by a Kohlrausch (``stretched-exponential'') function with a wave-number-dependent exponent.
Concomitant charge-density-wave and unit-cell-doubling structural transitions in Dy5Ir4Si10
NASA Astrophysics Data System (ADS)
Lee, M. H.; Chen, C. H.; Tseng, C. M.; Lue, C. S.; Kuo, Y. K.; Yang, H. D.; Chu, M.-W.
2014-05-01
The tetragonal rare-earth transition-metal silicide system with three-dimensional crystallographic structure R5T4Si10, where R is Dy, Ho, Er, Tm, and Lu, and T=Ir and Rh, has been shown to exhibit fascinating charge-density-wave (CDW) phase transitions, a phenomenon largely found in otherwise low-dimensional systems. In this study, we report the investigations of CDW in Dy5Ir4Si10 at different temperatures using transmission electron microscopy techniques including electron diffraction and dark-field imaging. Incommensurate superlattice spots along the c axis were observed in the electron-diffraction patterns when the sample was cooled below the CDW transition temperature at ˜208 K. CDW becomes commensurate with further cooling and configurations of CDW dislocations convincingly show that the CDW phase transition is accompanied by a concomitant cell-doubling crystallographic structural phase transition. Intriguingly, the cell-doubling transition is featured by a broken inversion symmetry along the c axis and a disparity in the CDW-modulation vectors with opposite signs, which gives rise to two sets of CDW domains with reversed contrasts. The profound physics underlining this notable domain-contrast behavior is discussed.
Dynamic density field measurements of an explosively driven α → ϵ phase transition in iron
Hull, L. M.; Gray, G. T.; Warthen, B. J.
2014-07-28
We provide a unique set of observations of the behavior of the α→ϵ phase transition under a complex axially symmetric loading path created by sweeping a detonation wave along the end surface of a cylindrical sample. The primary data sets are the measured mass density distributions acquired at 5 independent times during the sweep of the detonation along the surface. Shocked regions and boundaries are measured, as well as regions and boundaries of elevated density (presumed to be the ϵ−phase iron). The formation and dynamics of these regions were captured and are available for comparisons to material descriptions. We also applied 16 Photon Doppler Velocimetry probes to capture the free surface velocity along a discrete set of radially distributed points in order to compare and correlate the density measurements with previous shock wave studies. The velocimetry data are in nearly exact agreement with previous shock wave studies of the α→ϵ phase transition, the density distributions, while generally in agreement with expectations evolved from the shock wave studies, show that the epsilon phase is generated in regions of high shear stress but at hydrostatic stresses below the typically quoted 13 GPa value. The density field measurements are particularly useful for observing the effects of the forward and reverse transformation kinetics, as well as the reverse transformation hysteresis.
Scanning tunnelling microscopy of charge-density waves in transition metal chalcogenides
NASA Astrophysics Data System (ADS)
Coleman, R. V.; Giambattista, B.; Hansma, P. K.; Johnson, A.; McNairy, W. W.; Slough, C. G.
1988-11-01
We have used scanning tunnelling microscopes (STMs) operating at liquid helium and liquid nitrogen temperatures to image the charge-density waves (CDWs) in transition metal chalcogenides. The layer structure dichalcogenides TaSe2, TaS2, NbSe2, VSe2, TiSe2 and TiS2 have been studied including representative polytype phases such as 1T, 2H and 4Hb. Experimental results are presented for the complete range of CDW amplitudes and structures observed in these materials. In most cases both the CDW and the surface atomic structure have been simultaneously imaged. Results on the trichalcogenide NbSe3 are also included.The formation of the CDW along with the associated periodic lattice distortion gaps the Fermi surface (FS) and modifies the local density-of-states (LDOS) detected by the tunnelling process. The tunnelling microscopes have been operated mostly in the constant current mode which maps the LDOS at the position of the tunnelling tip. The relative amplitudes and profiles of the CDW superlattice and the atomic lattice have been measured and confirm on an atomic scale the CDW structures predicted by X-ray, electron and neutron diffraction. The absolute STM deflections are larger than expected for the CDW induced modifications of the LDOS above the surface and possible enhancement mechanisms are reviewed.In the 2H trigonal prismatic coordination phases the CDWs involve a relatively small charge transfer and the atomic structure dominates the STM images. In the 1T octahedral coordination phases the charge transfer is large and the CDW structure dominates the STM image with an anomalously large enhancement of the STM profile. Systematic comparison of the STM profiles with band structure and FS information is included.In the case of the 4Hb mixed coordination phases at the lowest temperatures two nearly independent CDWs form in alternate sandwiches. STM studies on 4Hb crystals with both octahedral and trigonal prismatic surface sandwiches have been carried out. The STM
ERIC Educational Resources Information Center
Nathanson, Jeanne H., Ed.
1993-01-01
This theme issue on transitions for individuals with disabilities contains nine papers discussing transition programs and issues. "Transition Issues for the 1990s," by Michael J. Ward and William D. Halloran, discusses self-determination, school responsibility for transition, continued educational engagement of at-risk students, and service…
Liquid-solid and solid-solid phase transition of monolayer water: High-density rhombic monolayer ice
NASA Astrophysics Data System (ADS)
Kaneko, Toshihiro; Bai, Jaeil; Yasuoka, Kenji; Mitsutake, Ayori; Zeng, Xiao Cheng
2014-05-01
Liquid-solid and solid-solid phase transitions of a monolayer water confined between two parallel hydrophobic surfaces are studied by molecular dynamics simulations. The solid phase considered is the high-density rhombic monolayer ice. Based on the computed free energy surface, it is found that at a certain width of the slit nanopore, the monolayer water exhibits not only a high freezing point but also a low energy barrier to crystallization. Moreover, through analyzing the oxygen-hydrogen-oxygen angle distribution and oxygen-hydrogen radial distribution, the high-density monolayer ice is classified as either a flat ice or a puckered ice. The transition between a flat ice and a puckered ice reflects a trade-off between the water-wall interactions and the electrostatic interactions among water molecules.
Kaneko, Toshihiro; Bai, Jaeil; Yasuoka, Kenji; Mitsutake, Ayori; Zeng, Xiao Cheng
2014-05-14
Liquid-solid and solid-solid phase transitions of a monolayer water confined between two parallel hydrophobic surfaces are studied by molecular dynamics simulations. The solid phase considered is the high-density rhombic monolayer ice. Based on the computed free energy surface, it is found that at a certain width of the slit nanopore, the monolayer water exhibits not only a high freezing point but also a low energy barrier to crystallization. Moreover, through analyzing the oxygen-hydrogen-oxygen angle distribution and oxygen-hydrogen radial distribution, the high-density monolayer ice is classified as either a flat ice or a puckered ice. The transition between a flat ice and a puckered ice reflects a trade-off between the water-wall interactions and the electrostatic interactions among water molecules. PMID:24832288
NASA Astrophysics Data System (ADS)
Tian, Jun-Fang; Yuan, Zhen-Zhou; Jia, Bin; Fan, Hong-Qiang
2013-03-01
We investigate the phase transitions and the Korteweg-de Vries (KdV) equation in the density difference lattice hydrodynamic (DDLM) model, which shows a close connection with the gas-kinetic-based model and the microscopic car following model. The KdV equation near the neutral stability line is derived and the corresponding soliton solution describing the density waves is obtained. Numerical simulations are conducted in two aspects. On the one hand, under periodic conditions perturbations are applied to demonstrate the nonlinear analysis result. On the other hand, the open boundary condition with random fluctuations is designed to explore the empirical congested traffic patterns. The phase transitions among the free traffic (FT), widening synchronized flow pattern (WSP), moving localized cluster (MLC), oscillatory congested traffic (OCT) and homogeneous congested traffic (HCT) occur by varying the amplitude of the fluctuations. To our knowledge, it is the first research showing that the lattice hydrodynamic model could reproduce so many congested traffic patterns.
First-order density-wave-like transitions in surface-doped Na2IrO3
NASA Astrophysics Data System (ADS)
Mehlawat, Kavita; Singh, Yogesh
2016-07-01
We demonstrate that the surface of the honeycomb lattice iridate Na2IrO3 is extremely tunable by plasma etching. We have succeeded in turning the surface of Na2IrO3 metallic by argon plasma etching which leads to the removal of Na from the surface. The surface structure does not change in this process as revealed by grazing incidence small-angle x-ray scattering. The sheet resistance Rs can be reduced by several orders of magnitude by varying the etching duration. Temperature-dependent Rs(T ) for the metallic samples shows signatures of spin- or charge-density-wave transitions with abrupt changes in Rs. Thermal hysteresis between cooling and warming measurements across the transition indicates a first-order transition. For the most metallic sample Rs(T ) data at low temperatures follow a T2 behavior suggesting normal Fermi-liquid behavior.
Pressure-induced changes in the electron density distribution in α-Ge near the α-β transition
NASA Astrophysics Data System (ADS)
Li, Rui; Liu, Jing; Bai, Ligang; Tse, John S.; Shen, Guoyin
2015-08-01
Electron density distributions in α-Ge have been determined under high pressure using maximum entropy method with structure factors obtained from single crystal synchrotron x-ray diffraction in a diamond anvil cell. The results show that the sp3 bonding is enhanced with increasing pressure up to 7.7(1) GPa. At higher pressures but below the α-β transition pressure of 11.0(1) GPa, the sp3-like electron distribution progressively weakens with a concomitant increase of d-orbitals hybridization. The participation of d-orbitals in the electronic structure is supported by Ge Kβ2 (4p-1s) x-ray emission spectroscopy measurements showing the reduction of 4s character in the valence band at pressures far below the α-β transition. The gradual increase of d-orbitals in the valence level in the stability field of α-Ge is directly related to the eventual structural transition.
Electronic band structure and charge density wave transition in quasi-2D KMo6O17 purple bronze
NASA Astrophysics Data System (ADS)
Valbuena, M. A.; Avila, J.; Vyalikh, D. V.; Guyot, H.; Laubschat, C.; Molodtsov, S. L.; Asensio, M. C.
2008-03-01
High resolution angle-resolved photoemission of quasi-2D KMo6O17 purple bronze has been performed in the range from room temperature to 130 K, slightly above the charge density wave (CDW) transition (Tc = 110 K), and down to 35 K (well below Tc). In this paper we report a detailed study of how electronic band structure is affected by this transition driven by the hidden nesting scenario. The expected spectroscopic fingerprints of the CDW phase transition have been found and discussed according to the hidden one dimension and the development of a quasi-commensurate CDW. The excellent agreement between theory and our experimental results makes of potassium purple bronze a reference system for studying this type of instabilities.
Schönherr, Mandes; Slater, Ben; Hutter, Jürg; VandeVondele, Joost
2014-01-16
The dielectric properties of the hydrogen disordered hexagonal phase (Ih) of water ice have been computed using density functional theory (DFT) based Monte Carlo simulations in the isobaric-isothermal ensemble. Temperature dependent data yield a fit for the Curie-Weiss law of the system and hence a prediction of the temperature of the phase transition from the Ih phase to the hydrogen ordered ice XI phase. Direct simulations around the phase transition temperature confirm and refine the predicted phase transition temperatures and provide data for further properties, such as the linear thermal expansion coefficient. Results have been obtained with both hybrid and semilocal density functionals, which yields insight in the performance of the electronic structure method. In particular, the hybrid functional yields significantly more realistic dielectric constants than the semilocal variant, namely ε ≈ 116 as opposed to ε ≈ 151 at 273 K (εexperiment = 95). This can be attributed to the tendency of semilocal functionals to be biased to configurations with a large dipole moment, and their overestimation of the dipole moments of these configurations. This is also reflected in the estimates of the Ih/XI transition temperature, which is 70-80 and 90-100 K for the hybrid and semilocal functional respectively. DFT based sampling of the millions of configurations necessary for this work has been enabled by a Tree Monte Carlo algorithm, designed for massively parallel computers. PMID:24392971
Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid
Mansart, Barbara; Cottet, Mathieu J. G.; Penfold, Thomas J.; Dugdale, Stephen B.; Tediosi, Riccardo; Chergui, Majed; Carbone, Fabrizio
2012-01-01
The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material’s crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time. PMID:22451898
NASA Astrophysics Data System (ADS)
Hirano, Y.; Kiyama, S.; Fujiwara, Y.; Koguchi, H.; Sakakita, H.
2015-11-01
A high current density (≈3 mA/cm2) hydrogen ion beam source operating in an extremely low-energy region (Eib ≈ 150-200 eV) has been realized by using a transition to a highly focused state, where the beam is extracted from the ion source chamber through three concave electrodes with nominal focal lengths of ≈350 mm. The transition occurs when the beam energy exceeds a threshold value between 145 and 170 eV. Low-level hysteresis is observed in the transition when Eib is being reduced. The radial profiles of the ion beam current density and the low temperature ion current density can be obtained separately using a Faraday cup with a grid in front. The measured profiles confirm that more than a half of the extracted beam ions reaches the target plate with a good focusing profile with a full width at half maximum of ≈3 cm. Estimation of the particle balances in beam ions, the slow ions, and the electrons indicates the possibility that the secondary electron emission from the target plate and electron impact ionization of hydrogen may play roles as particle sources in this extremely low-energy beam after the compensation of beam ion space charge.
Hirano, Y; Kiyama, S; Fujiwara, Y; Koguchi, H; Sakakita, H
2015-11-01
A high current density (≈3 mA/cm(2)) hydrogen ion beam source operating in an extremely low-energy region (E(ib) ≈ 150-200 eV) has been realized by using a transition to a highly focused state, where the beam is extracted from the ion source chamber through three concave electrodes with nominal focal lengths of ≈350 mm. The transition occurs when the beam energy exceeds a threshold value between 145 and 170 eV. Low-level hysteresis is observed in the transition when E(ib) is being reduced. The radial profiles of the ion beam current density and the low temperature ion current density can be obtained separately using a Faraday cup with a grid in front. The measured profiles confirm that more than a half of the extracted beam ions reaches the target plate with a good focusing profile with a full width at half maximum of ≈3 cm. Estimation of the particle balances in beam ions, the slow ions, and the electrons indicates the possibility that the secondary electron emission from the target plate and electron impact ionization of hydrogen may play roles as particle sources in this extremely low-energy beam after the compensation of beam ion space charge. PMID:26628125
Hirano, Y. E-mail: hirano.yoichi@phys.cst.nihon-u.ac.jp; Kiyama, S.; Koguchi, H.; Fujiwara, Y.; Sakakita, H.
2015-11-15
A high current density (≈3 mA/cm{sup 2}) hydrogen ion beam source operating in an extremely low-energy region (E{sub ib} ≈ 150–200 eV) has been realized by using a transition to a highly focused state, where the beam is extracted from the ion source chamber through three concave electrodes with nominal focal lengths of ≈350 mm. The transition occurs when the beam energy exceeds a threshold value between 145 and 170 eV. Low-level hysteresis is observed in the transition when E{sub ib} is being reduced. The radial profiles of the ion beam current density and the low temperature ion current density can be obtained separately using a Faraday cup with a grid in front. The measured profiles confirm that more than a half of the extracted beam ions reaches the target plate with a good focusing profile with a full width at half maximum of ≈3 cm. Estimation of the particle balances in beam ions, the slow ions, and the electrons indicates the possibility that the secondary electron emission from the target plate and electron impact ionization of hydrogen may play roles as particle sources in this extremely low-energy beam after the compensation of beam ion space charge.
Buoyancy Effects on Flow Transition in Low-Density Inertial Gas Jets
NASA Technical Reports Server (NTRS)
Pasumarthi, Kasyap S.; Agrawal, Ajay K.
2005-01-01
Effects of buoyancy on transition from laminar to turbulent flow are presented for momentum-dominated helium jet injected into ambient air. The buoyancy was varied in a 2.2-sec drop tower facility without affecting the remaining operating parameters. The jet flow in Earth gravity and microgravity was visualized using the rainbow schlieren deflectometry apparatus. Results show significant changes in the flow structure and transition behavior in the absence of buoyancy.
A closely packed system of low-mass, low-density planets transiting Kepler-11.
Lissauer, Jack J; Fabrycky, Daniel C; Ford, Eric B; Borucki, William J; Fressin, Francois; Marcy, Geoffrey W; Orosz, Jerome A; Rowe, Jason F; Torres, Guillermo; Welsh, William F; Batalha, Natalie M; Bryson, Stephen T; Buchhave, Lars A; Caldwell, Douglas A; Carter, Joshua A; Charbonneau, David; Christiansen, Jessie L; Cochran, William D; Desert, Jean-Michel; Dunham, Edward W; Fanelli, Michael N; Fortney, Jonathan J; Gautier, Thomas N; Geary, John C; Gilliland, Ronald L; Haas, Michael R; Hall, Jennifer R; Holman, Matthew J; Koch, David G; Latham, David W; Lopez, Eric; McCauliff, Sean; Miller, Neil; Morehead, Robert C; Quintana, Elisa V; Ragozzine, Darin; Sasselov, Dimitar; Short, Donald R; Steffen, Jason H
2011-02-01
When an extrasolar planet passes in front of (transits) its star, its radius can be measured from the decrease in starlight and its orbital period from the time between transits. Multiple planets transiting the same star reveal much more: period ratios determine stability and dynamics, mutual gravitational interactions reflect planet masses and orbital shapes, and the fraction of transiting planets observed as multiples has implications for the planarity of planetary systems. But few stars have more than one known transiting planet, and none has more than three. Here we report Kepler spacecraft observations of a single Sun-like star, which we call Kepler-11, that reveal six transiting planets, five with orbital periods between 10 and 47 days and a sixth planet with a longer period. The five inner planets are among the smallest for which mass and size have both been measured, and these measurements imply substantial envelopes of light gases. The degree of coplanarity and proximity of the planetary orbits imply energy dissipation near the end of planet formation. PMID:21293371
Sandusky, H W; Granholm, R H; Bohl, D G; Vandersall, K S; Hare, D E; Garcia, F
2006-06-20
The potential for deflagration-to-detonation transition (DDT) in LX-04 (85/15 HMX/Viton) is being evaluated as a function of loading density, temperature, and confinement. In the high confinement arrangement, a matrix of tests is nearly completed with the LX-04 loaded at {approx} 51, 70, 90, and {approx} 99% of theoretical maximum density (TMD); and temperatures of ambient, 160 C, and 190 C at each loading density. A more limited set of tests with {approx}99 %TMD loadings at medium confinement were conducted at temperatures of ambient and 186 C. LX-04 does not undergo DDT at near TMD loadings in both medium and high confinement, although the latter still results in significant fragmentation. Most porous beds in high confinement undergo DDT, with the minimum run distance to detonation (l) for a 70 %TMD loading at ambient temperature. LX-04 does not transit to detonation for a pour density (51.3 %TMD) loading at 160 C, but does at 190 C with a longer l than at ambient. The limited ambient temperature measurements for l in high confinement are similar to previous data for 91/9 HMX/wax, which has nearly the same %volume of HMX as LX-04.
Observation of a possible charge-density-wave transition in cubic Ce3Co4Sn13
NASA Astrophysics Data System (ADS)
Lue, C. S.; Liu, H. F.; Hsu, S.-L.; Chu, M. W.; Liao, H. Y.; Kuo, Y. K.
2012-05-01
We report an observation of a first-order phase transition in Ce3Co4Sn13 by means of the specific heat, electrical resistivity, Seebeck coefficient, and thermal conductivity, as well as 59Co nuclear magnetic resonance (NMR) measurements. The phase transition has been evidenced by marked features near To≃155 K in all measured physical quantities except for magnetic susceptibility. This excludes a magnetic origin for the observed phase transition. In addition, x-ray diffraction results below and above To confirm the absence of a structural change, suggesting that the peculiar phase transition is possibly related to an electronic origin and/or electron-lattice coupling such as the formation of a charge density wave (CDW). As a matter of fact, the disappearance of the double-peak feature of 59Co NMR central lines below To can be realized as the spatial modulation of the electric field gradient due to incommensurate CDW superlattices. Also, a distinct peak found in the spin-lattice relaxation rate near To manifests a phase transition and its feature can be accounted for by the thermally driven normal modes of the CDW. From the NMR analyses, we obtained a consistent picture that the change of electronic structures below To is mainly due to the weakening of p-d hybridization. Such an effect could result in possible electron-lattice instability and, thus, the formation of a CDW state in Ce3Co4Sn13.
ERIC Educational Resources Information Center
Field, David; And Others
1992-01-01
Includes four articles: "Career Aspirations" (Field); "Making the Transition to a New Curriculum" (Baker, Householder); "How about a 'Work to School' Transition?" (Glasberg); and "Technological Improvisation: Bringing CNC to Woodworking" (Charles, McDuffie). (SK)
ERIC Educational Resources Information Center
Thompson, Sandy, Ed.; And Others
1990-01-01
This "feature issue" focuses on transition from school to adult life for persons with disabilities. Included are "success stories," brief program descriptions, and a list of resources. Individual articles include the following titles and authors: "Transition: An Energizing Concept" (Paul Bates); "Transition Issues for the 1990s" (William Halloran…
An introduction to inhomogeneous liquids, density functional theory, and the wetting transition
NASA Astrophysics Data System (ADS)
Hughes, Adam P.; Thiele, Uwe; Archer, Andrew J.
2014-12-01
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example, to study the density distribution of the molecules near a confining wall, the interfacial tension, wetting behavior, and many other properties of nonuniform liquids. DFT can, however, be somewhat daunting to students entering the field because of the many connections to other areas of liquid-state science that are required and used to develop the theories. Here, we give an introduction to some of the key ideas, based on a lattice-gas (Ising) model fluid. This approach builds on knowledge covered in most undergraduate statistical mechanics and thermodynamics courses, so students can quickly get to the stage of calculating density profiles, etc., for themselves. We derive a simple DFT for the lattice gas and present some typical results that can readily be calculated using the theory.
NASA Astrophysics Data System (ADS)
Singh, Ram Chandra; Ram, Jokhan
2011-11-01
The effects of quadrupole moments on the isotropic-nematic (IN) phase transitions are studied using the density-functional theory (DFT) for a Gay-Berne (GB) fluid for a range of length-to-breadth parameters ? in the reduced temperature range ? . The pair-correlation functions of the isotropic phase, which enter into the DFT as input parameters are found by solving the Percus-Yevick integral equation theory. The method used involves an expansion of angle-dependent functions appearing in the integral equations in terms of spherical harmonics and the harmonic coefficients are obtained by an iterative algorithm. All the terms of harmonic coefficients which involve l indices up to less than or equal to 6 are considered. The numerical accuracy of the results depends on the number of spherical harmonic coefficients considered for each orientation-dependent function. As the length-to-breadth ratio of quadrupolar GB molecules is increased, the IN transition is seen to move to lower density (and pressure) at a given temperature. It has been observed that the DFT is good to study the IN transitions in such fluids. The theoretical results have also been compared with the computer simulation results wherever they are available.
NASA Astrophysics Data System (ADS)
Verma, Ashok K.; Modak, P.; Sharma, Surinder M.; Svane, A.; Christensen, N. E.; Sikka, S. K.
2013-07-01
First-principles calculations have been performed for americium (Am) metal using the generalized gradient approximation + orbital-dependent onsite Coulomb repulsion via Hubbard interaction (GGA+U) and hybrid density functional theory (HYB-DFT) methods to investigate various ground state properties and pressure-induced structural transitions. Both methods yield equilibrium volume and bulk modulus in good agreement with the experimental results. The GGA+spin orbit coupling+U method reproduced all structural transitions under pressure correctly, but the HYB-DFT method failed to reproduce the observed Am-I to Am-II transition. Good agreement was found between calculated and experimental equations of states for all phases, but the first three phases need larger U (α) parameters (where α represents the fraction of Hartree-Fock exchange energy replacing the DFT exchange energy) than the fourth phase in order to match the experimental data. Thus, neither the GGA+U nor the HYB-DFT methods are able to describe the energetics of Am metal properly in the entire pressure range from 0 GPa to 50 GPa with a single choice of their respective U and α parameters. Low binding-energy peaks in the experimental photoemission spectrum at ambient pressure relate, for some parameter choices, well to peak positions in the calculated density of states function of Am-I.
Schlieren Measurements of Buoyancy Effects on Flow Transition in Low-Density Gas Jets
NASA Technical Reports Server (NTRS)
Pasumarthi, Kasyap S.; Agrawal, Ajay K.
2005-01-01
The transition from laminar to turbulent flow in helium jets discharged into air was studied using Rainbow Schlieren Deflectometry technique. In particular, the effects of buoyancy on jet oscillations and flow transition length were considered. Experiments to simulate microgravity were conducted in the 2.2s drop tower at NASA Glenn Research Center. The jet Reynolds numbers varied from 800 to1200 and the jet Richardson numbers ranged between 0.01 and 0.004. Schlieren images revealed substantial variations in the flow structure during the drop. Fast Fourier Transform (FFT) analysis of the data obtained in Earth gravity experiments revealed the existence of a discrete oscillating frequency in the transition region, which matched the frequency in the upstream laminar regime. In microgravity, the transition occurred farther downstream indicating laminarization of the jet in the absence of buoyancy. The amplitude of jet oscillations was reduced by up to an order of magnitude in microgravity. Results suggest that jet oscillations were buoyancy induced and that the brief microgravity period may not be sufficient for the oscillations to completely subside.
NASA Astrophysics Data System (ADS)
Yadav, Amarjeet; Mishra, P. C.
2014-04-01
Polycyclic aromatic hydrocarbons (PAHs) form an important class of molecules as they are ubiquitous, pollute air and cause severe health problems. Lowest vertical π-π* singlet-singlet or triplet-triplet excitation energies and corresponding oscillator strengths were studied for several linear and two-dimensional PAHs employing time-dependent density functional theory. Excited-state electron density, molecular electrostatic potential (MEP) and spin density distributions in the PAHs, along with ground-state chemical hardness, were also studied. It has been found that, generally, excitation energies and oscillator strengths decrease with increase in PAH size, and excitation energies and chemical hardness are strongly linearly correlated. Enhanced electron density edge effect, which was found to occur in the ground states of the molecules, continues to hold in their excited states also. A strong similarity between the ground and π-π* excited-state MEP maps suggests that σ electrons are the main contributors to the enhanced electron density at the edges. Due to their strong electronic absorption transitions in the visible and infrared regions, the PAHs can be used for harnessing solar energy efficiently.
Sandusky, H W; Granholm, R H; Bohl, D G; Hare, D E; Vandersall, K S; Garcia, F
2005-06-01
The potential for deflagration-to-detonation transition (DDT) in LX-04 (85/15 HMX/Viton) is being evaluated as a function of loading density, temperature, and confinement. In the high confinement arrangement, a matrix of tests will be performed with the LX-04 loaded at {approx}50, 70, 90, and {approx}99 %TMD; and temperatures of ambient, 160 C, and 190 C, at each loading density. A more limited set of tests at medium confinement will be conducted. As expected, LX-04 does not undergo DDT at near TMD loadings in both medium and high confinement, although the later still results in significant fragmentation. In high confinement at pour density (50.3 %TMD), LX-04 does not transit to detonation at 160 C, but does at ambient and 190 C with the shortest run distance to detonation (l) at ambient temperature. With a 70% TMD loading at ambient temperature, l was even less. The limited ambient temperature measurements for l in high confinement are similar to previous data for 91/9 HMX/wax, which has nearly the same %volume of HMX as LX-04.
NASA Astrophysics Data System (ADS)
Fan, Liangyou; Ziegler, Tom
1990-03-01
We present here the first determination of transition state structures based on Hartree-Fock-Slater (HFS) density functional calculations. The optimization of the transition state structures utilized the analytical energy gradients evaluated by a recently developed method. The transition state structures obtained by the HFS method are similar to those determined by ab initio methods in which electron correlation is partly taken into account. The energy barrier for the CH3NC→CH3CN isomerization process, corrected for the zero-point energy, is 40.1 kcal mol-1 which is in good agreement with the experimental value of 38.4 kcal mol-1. Experimental barriers are not available for the HNC→HCN and N2H2(trans)→N2H2(cis) isomerization processes. However, the barriers calculated by the HFS method are in good accordance with the barriers obtained from electron-correlation calculations. Furthermore, the vibrational frequencies calculated by the HFS method are in good agreement either with experiments in the case of stable molecules or with electron-correlation calculations in the case of transition states. The HFS method seems in general to provide better estimates of vibrational frequencies and activation barriers than the Hartree-Fock method in which electron correlation is lacking. The later method generally afford too high values for both frequencies and activation barriers.
Fluid-solid transition in simple systems using density functional theory
Bharadwaj, Atul S.; Singh, Yashwant
2015-09-28
A free energy functional for a crystal which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to investigate the fluid-solid transition in systems interacting via purely repulsive Weeks-Chandler-Anderson Lennard–Jones potential and the full Lennard–Jones potential. The results found for freezing parameters for the fluid-face centred cubic crystal transition are in very good agreement with simulation results. It is shown that although the contribution made by the symmetry broken part to the grand thermodynamic potential at the freezing point is small compared to that of the symmetry conserving part, its role is crucial in stabilizing the crystalline structure and on values of the freezing parameters.
Structural Transition in a Fluid of Spheroids: A Low-Density Vestige of Jamming
NASA Astrophysics Data System (ADS)
Cohen, A. P.; Dorosz, S.; Schofield, A. B.; Schilling, T.; Sloutskin, E.
2016-03-01
A thermodynamically equilibrated fluid of hard spheroids is a simple model of liquid matter. In this model, the coupling between the rotational degrees of freedom of the constituent particles and their translations may be switched off by a continuous deformation of a spheroid of aspect ratio t into a sphere (t =1 ). We demonstrate, by experiments, theory, and computer simulations, that dramatic nonanalytic changes in structure and thermodynamics of the fluids take place, as the coupling between rotations and translations is made to vanish. This nonanalyticity, reminiscent of a second-order liquid-liquid phase transition, is not a trivial consequence of the shape of an individual particle. Rather, free volume considerations relate the observed transition to a similar nonanalyticity at t =1 in structural properties of jammed granular ellipsoids. This observation suggests a deep connection to exist between the physics of jamming and the thermodynamics of simple fluids.
Structural Transition in a Fluid of Spheroids: A Low-Density Vestige of Jamming.
Cohen, A P; Dorosz, S; Schofield, A B; Schilling, T; Sloutskin, E
2016-03-01
A thermodynamically equilibrated fluid of hard spheroids is a simple model of liquid matter. In this model, the coupling between the rotational degrees of freedom of the constituent particles and their translations may be switched off by a continuous deformation of a spheroid of aspect ratio t into a sphere (t=1). We demonstrate, by experiments, theory, and computer simulations, that dramatic nonanalytic changes in structure and thermodynamics of the fluids take place, as the coupling between rotations and translations is made to vanish. This nonanalyticity, reminiscent of a second-order liquid-liquid phase transition, is not a trivial consequence of the shape of an individual particle. Rather, free volume considerations relate the observed transition to a similar nonanalyticity at t=1 in structural properties of jammed granular ellipsoids. This observation suggests a deep connection to exist between the physics of jamming and the thermodynamics of simple fluids. PMID:26991202
Fluid-solid transition in simple systems using density functional theory
NASA Astrophysics Data System (ADS)
Bharadwaj, Atul S.; Singh, Yashwant
2015-09-01
A free energy functional for a crystal which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to investigate the fluid-solid transition in systems interacting via purely repulsive Weeks-Chandler-Anderson Lennard-Jones potential and the full Lennard-Jones potential. The results found for freezing parameters for the fluid-face centred cubic crystal transition are in very good agreement with simulation results. It is shown that although the contribution made by the symmetry broken part to the grand thermodynamic potential at the freezing point is small compared to that of the symmetry conserving part, its role is crucial in stabilizing the crystalline structure and on values of the freezing parameters.
Nanda, Vikas; Kant, Niti
2014-04-15
Enhanced and early relativistic self-focusing of Hermite-cosh-Gaussian (HChG) beam in the plasmas under density transition has been investigated theoretically using Wentzel-Kramers-Brillouin and paraxial ray approximation for mode indices m=0, 1, and 2. The variation of beam width parameter with normalized propagation distance for m=0, 1, and 2 is reported, and it is observed that strong self-focusing occurs as the HChG beam propagates deeper inside the nonlinear medium as spot size shrinks due to highly dense plasmas and the results are presented graphically. A comparative study between self-focusing of HChG beam in the presence and absence of plasmas density transition is reported. The dependency of beam width parameter on the normalized propagation distance for different values of decentered parameter “b” has also been presented graphically. For m=0 and 1, strong self-focusing is reported for b=1.8, and for m=2 and b=1.8, beam gets diffracted. The results obtained indicate the dependency of the self-focusing of the HChG beam on the selected values of decentered parameter. Moreover, proper selection of decentered parameter results strong self-focusing of HChG beam. Stronger self-focusing of laser beam is observed due to the presence of plasma density transition which might be very useful in the applications like the generation of inertial fusion energy driven by lasers, laser driven accelerators, etc.
Yi, M.
2010-06-02
Through a systematic high-resolution angle-resolved photoemission study of the iron pnictide compounds (Ba,Sr)Fe{sub 2}As{sub 2}, we show that the electronic structures of these compounds are significantly reconstructed across the spin density wave transition, which cannot be described by a simple folding scenario of conventional density wave ordering. Moreover, we find that LDA calculations with an incorporated suppressed magnetic moment of 0.5{mu}{sub B} can match well the details in the reconstructed electronic structure, suggesting that the nature of magnetism in the pnictides is more itinerant than local, while the origin of suppressed magnetic moment remains an important issue for future investigations.
NASA Astrophysics Data System (ADS)
Singh, R. C.
2009-07-01
The effects of quadrupole moments on the phase behaviour of isotropic-nematic transition are studied by using density functional theory for a system of molecules which interact via the Gay-Berne pair potential. The pair correlation functions of isotropic phase, which enter in the theory as input information, are found from the Percus-Yevick integral equation theory. The method used involves an expansion of angle-dependent functions appearing in the integral equations in terms of spherical harmonics and the harmonic coefficients are obtained by an iterative algorithm. All the terms of harmonic coefficients which involve l indices up to less than or equal to six have been considered. The dependence of the accuracy of the results on the number of terms taken in the basis set is explored for both fluids at different densities, temperatures and quadrupole moments. The results have been compared with the available computer simulation results.
Density Transition Based Self-Focusing of cosh-Gaussian Laser Beam in Plasma with Linear Absorption
NASA Astrophysics Data System (ADS)
Niti, Kant; Manzoor, Ahmad Wani
2015-07-01
Density transition based self-focusing of cosh-Gaussian laser beam in plasma with linear absorption has been studied. The field distribution in the plasma is expressed in terms of beam width parameter, decentered parameter, and linear absorption coefficient. The differential equation for the beam width parameter is solved by following Wentzel-Kramers-Brillouin (WKB) and paraxial approximation through parabolic wave equation approach. The behaviour of beam width parameter with dimensionless distance of propagation is studied at optimum values of plasma density, decentered parameter and with different absorption levels in the medium. The results reveal that these parameters can affect the self-focusing significantly. Supported by a Financial Grant from CSIR, New Delhi, India, under Project No. 03(1277)/13/EMR-II
LETTER TO THE EDITOR: Density minimum and liquid liquid phase transition
NASA Astrophysics Data System (ADS)
Poole, Peter H.; Saika-Voivod, Ivan; Sciortino, Francesco
2005-11-01
We present a high-resolution computer simulation study of the equation of state of ST2 water, evaluating the liquid-state properties at 2718 state points, and precisely locating the liquid-liquid critical point (LLCP) occurring in this model. We are thereby able to reveal the interconnected set of density anomalies, spinodal instabilities and response function extrema that occur in the vicinity of an LLCP for the case of a realistic, off-lattice model of a liquid with local tetrahedral order. In particular, we unambiguously identify a density minimum in the liquid state, define its relationship to other anomalies, and show that it arises due to the approach of the liquid structure to a defect-free random tetrahedral network of hydrogen bonds.
A summary of transition probabilities for atomic absorption lines formed in low-density clouds
NASA Technical Reports Server (NTRS)
Morton, D. C.; Smith, W. H.
1973-01-01
A table of wavelengths, statistical weights, and excitation energies is given for 944 atomic spectral lines in 221 multiplets whose lower energy levels lie below 0.275 eV. Oscillator strengths were adopted for 635 lines in 155 multiplets from the available experimental and theoretical determinations. Radiation damping constants also were derived for most of these lines. This table contains the lines most likely to be observed in absorption in interstellar clouds, circumstellar shells, and the clouds in the direction of quasars where neither the particle density nor the radiation density is high enough to populate the higher levels. All ions of all elements from hydrogen to zinc are included which have resonance lines longward of 912 A, although a number of weaker lines of neutrals and first ions have been omitted.
Squeezed states of electrons and transitions of the density of states
NASA Technical Reports Server (NTRS)
Lee, Seung Joo; Um, Chung IN
1993-01-01
Electron systems which have low dimensional properties have been constructed by squeezing the motion in zero, one, or two-directions. An isolated quantum dot is modeled by a potential box with delta-profiled, penetrable potential walls embedded in a large outer box with infinitely high potential walls which represent the world function with respect to vacuum. We show the smooth crossover of the density of states from the three-dimensional to the quasi-zero dimensional electron gas.
A density spike on astrophysical scales from an N-field waterfall transition
NASA Astrophysics Data System (ADS)
Halpern, Illan F.; Hertzberg, Mark P.; Joss, Matthew A.; Sfakianakis, Evangelos I.
2015-09-01
Hybrid inflation models are especially interesting as they lead to a spike in the density power spectrum on small scales, compared to the CMB, while also satisfying current bounds on tensor modes. Here we study hybrid inflation with N waterfall fields sharing a global SO (N) symmetry. The inclusion of many waterfall fields has the obvious advantage of avoiding topologically stable defects for N > 3. We find that it also has another advantage: it is easier to engineer models that can simultaneously (i) be compatible with constraints on the primordial spectral index, which tends to otherwise disfavor hybrid models, and (ii) produce a spike on astrophysically large length scales. The latter may have significant consequences, possibly seeding the formation of astrophysically large black holes. We calculate correlation functions of the time-delay, a measure of density perturbations, produced by the waterfall fields, as a convergent power series in both 1 / N and the field's correlation function Δ (x). We show that for large N, the two-point function is < δt (x) δt (0) > ∝Δ2 (| x |) / N and the three-point function is < δt (x) δt (y) δt (0) > ∝ Δ (| x - y |) Δ (| x |) Δ (| y |) /N2. In accordance with the central limit theorem, the density perturbations on the scale of the spike are Gaussian for large N and non-Gaussian for small N.
NASA Astrophysics Data System (ADS)
Burmistrov, I. S.; Gornyi, I. V.; Mirlin, A. D.
2016-05-01
We develop a theory of the local density of states (LDOS) of disordered superconductors, employing the nonlinear sigma-model formalism and the renormalization-group framework. The theory takes into account the interplay of disorder and interaction couplings in all channels, treating the systems with short-range and Coulomb interactions on equal footing. We explore two-dimensional systems that would be Anderson insulators in the absence of interaction and two- or three-dimensional systems that undergo an Anderson transition in the absence of interaction. We evaluate both the average tunneling density of states and its mesoscopic fluctuations which are related to the LDOS multifractality in normal disordered systems. The obtained average LDOS shows a pronounced depletion around the Fermi energy, both in the metallic phase (i.e., above the superconducting critical temperature Tc) and in the insulating phase near the superconductor-insulator transition (SIT). The fluctuations of the LDOS are found to be particularly strong for the case of short-range interactions, especially, in the regime when Tc is enhanced by Anderson localization. On the other hand, the long-range Coulomb repulsion reduces the mesoscopic LDOS fluctuations. However, also in a model with Coulomb interaction, the fluctuations become strong when the systems approach the SIT.
Pressure-induced changes in the electron density distribution in α-Ge near the α-β transition
Li, Rui; Liu, Jing; Bai, Ligang; Shen, Guoyin; Tse, John S.
2015-08-17
Electron density distributions in α-Ge have been determined under high pressure using maximum entropy method with structure factors obtained from single crystal synchrotron x-ray diffraction in a diamond anvil cell. The results show that the sp{sup 3} bonding is enhanced with increasing pressure up to 7.7(1) GPa. At higher pressures but below the α-β transition pressure of 11.0(1) GPa, the sp{sup 3}-like electron distribution progressively weakens with a concomitant increase of d-orbitals hybridization. The participation of d-orbitals in the electronic structure is supported by Ge Kβ{sub 2} (4p-1s) x-ray emission spectroscopy measurements showing the reduction of 4s character in the valence band at pressures far below the α-β transition. The gradual increase of d-orbitals in the valence level in the stability field of α-Ge is directly related to the eventual structural transition.
NASA Astrophysics Data System (ADS)
Yi, Jinqiao; Zhang, Ling; Xie, Bing; Jiang, Shenglin
2015-09-01
Anti-ferroelectric (AFE) composite ceramics of (Pb0.858Ba0.1La0.02Y0.008)(Zr0.65Sn0.3Ti0.05)O3-(Pb0.97La0.02)(Zr0.9Sn0.05Ti0.05)O3 (PBLYZST-PLZST) were fabricated by the conventional solid-state sintering process (CS), the glass-aided sintering (GAS), and the spark plasma sintering (SPS), respectively. The influence of the temperature induced phase transition on the phase structure, hysteresis loops, and energy storage properties of the composite ceramics were investigated in detail. The measured results of X-ray diffraction demonstrate that the composite ceramics exhibit the perovskite phases and small amounts of non-functional pyrochlore phases. Compared with the CS process, the GAS and SPS processes are proven more helpful to suppress the diffusion behaviors between the PBLYZST and PLZST phases according to the field emission scanning electron microscopy, thereby being able to improve the contribution of PBLYZST phase to the temperature stability of the orthogonal AFE phase. When the ambient temperature rises from 25 °C to 125 °C, CS and GAS samples have undergone a phase transition from orthorhombic AFE phase to tetragonal AFE phase, which results in a sharp decline in the energy storage density. However, the phase transition temperature of SPS samples is higher than 125 °C, and the energy storage density only slightly decreases due to the disorder of material microstructure caused by the high temperature. As a result, the SPS composite ceramics obtain a recoverable high energy storage density of 6.46 J/cm3 and the excellent temperature stability of the energy storage density of 1.16 × 10-2 J/°C.cm3, which is 1.29 × 10-2 J/°C.cm3 lower than that of CS samples and about 0.43 times as that of GAS samples.
Yi, Jinqiao; Zhang, Ling; Xie, Bing; Jiang, Shenglin
2015-09-28
Anti-ferroelectric (AFE) composite ceramics of (Pb{sub 0.858}Ba{sub 0.1}La{sub 0.02}Y{sub 0.008})(Zr{sub 0.65}Sn{sub 0.3}Ti{sub 0.05})O{sub 3}-(Pb{sub 0.97}La{sub 0.02})(Zr{sub 0.9}Sn{sub 0.05} Ti{sub 0.05})O{sub 3} (PBLYZST-PLZST) were fabricated by the conventional solid-state sintering process (CS), the glass-aided sintering (GAS), and the spark plasma sintering (SPS), respectively. The influence of the temperature induced phase transition on the phase structure, hysteresis loops, and energy storage properties of the composite ceramics were investigated in detail. The measured results of X-ray diffraction demonstrate that the composite ceramics exhibit the perovskite phases and small amounts of non-functional pyrochlore phases. Compared with the CS process, the GAS and SPS processes are proven more helpful to suppress the diffusion behaviors between the PBLYZST and PLZST phases according to the field emission scanning electron microscopy, thereby being able to improve the contribution of PBLYZST phase to the temperature stability of the orthogonal AFE phase. When the ambient temperature rises from 25 °C to 125 °C, CS and GAS samples have undergone a phase transition from orthorhombic AFE phase to tetragonal AFE phase, which results in a sharp decline in the energy storage density. However, the phase transition temperature of SPS samples is higher than 125 °C, and the energy storage density only slightly decreases due to the disorder of material microstructure caused by the high temperature. As a result, the SPS composite ceramics obtain a recoverable high energy storage density of 6.46 J/cm{sup 3} and the excellent temperature stability of the energy storage density of 1.16 × 10{sup −2} J/°C·cm{sup 3}, which is 1.29 × 10{sup −2} J/°C·cm{sup 3} lower than that of CS samples and about 0.43 times as that of GAS samples.
Comparison of transition densities in the DDHMS model of pre-equilibrium emission
Brito, L.; Carlson, B. V.
2014-11-11
The DDHMS (double differential hybrid Monte Carlo simulation) model treats nucleon-induced pre-equilibrium reactions as a series of particle-particle and particle-hole interactions in the space of energy and angle. This work compares spectra obtained within the model using diferent approximations to the density of accessible states. The calculations are performed with the EMPIRE reaction model code, a modular system containing several nuclear reaction models that permits a fairly complete descritpion of the reaction, from elastic scattering and absorption through the pre-equilbrium stage to the final decay by statistical emission.
Comparison of transition densities in the DDHMS model of pre-equilibrium emission
NASA Astrophysics Data System (ADS)
Brito, L.; Carlson, B. V.
2014-11-01
The DDHMS (double differential hybrid Monte Carlo simulation) model treats nucleon-induced pre-equilibrium reactions as a series of particle-particle and particle-hole interactions in the space of energy and angle. This work compares spectra obtained within the model using diferent approximations to the density of accessible states. The calculations are performed with the EMPIRE reaction model code, a modular system containing several nuclear reaction models that permits a fairly complete descritpion of the reaction, from elastic scattering and absorption through the pre-equilbrium stage to the final decay by statistical emission.
Transition from order to chaos, and density limit, in magnetized plasmas
Carati, A.; Maiocchi, A.; Marino, M.; Galgani, L.; Zuin, M.; Martines, E.
2012-09-15
It is known that a plasma in a magnetic field, conceived microscopically as a system of point charges, can exist in a magnetized state, and thus remain confined, inasmuch as it is in an ordered state of motion, with the charged particles performing gyrational motions transverse to the field. Here, we give an estimate of a threshold, beyond which transverse motions become chaotic, the electrons being unable to perform even one gyration, so that a breakdown should occur, with complete loss of confinement. The estimate is obtained by the methods of perturbation theory, taking as perturbing force acting on each electron that due to the so-called microfield, i.e., the electric field produced by all the other charges. We first obtain a general relation for the threshold, which involves the fluctuations of the microfield. Then, taking for such fluctuations, the formula given by Iglesias, Lebowitz, and MacGowan for the model of a one component plasma with neutralizing background, we obtain a definite formula for the threshold, which corresponds to a density limit increasing as the square of the imposed magnetic field. Such a theoretical density limit is found to fit pretty well the empirical data for collapses of fusion machines.
Fermi Surface Evolution Across Multiple Charge Density Wave Transitions in ErTe3
Moore, R.G.; Brouet, V.; He, R.; Lu, D.H.; Ru, N.; Chu, J.-H.; Fisher, I.R.; Shen, Z.-X.; /SLAC, SSRL /Stanford U., Geballe Lab.
2010-02-15
The Fermi surface (FS) of ErTe{sub 3} is investigated using angle-resolved photoemission spectroscopy (ARPES). Low temperature measurements reveal two incommensurate charge density wave (CDW) gaps created by perpendicular FS nesting vectors. A large {Delta}{sub 1} = 175 meV gap arising from a CDW with c* - q{sub CDW1} {approx} 0.70(0)c* is in good agreement with the expected value. A second, smaller {Delta}{sub 2} = 50 meV gap is due to a second CDW with a* - q{sub CDW2} {approx} 0.68(5)a*. The temperature dependence of the FS, the two gaps and possible interaction between the CDWs are examined.
Averkiev, Boris B; Zhao, Yan; Truhlar, Donald G
2010-06-01
The structures of Pd(PH₃)₂ and Pt(PH₃)₂ complexes with ethene and conjugated CnH_{n+2} systems (n=4, 6, 8, and 10) were studied. Their binding energies were calculated using both wave function theory (WFT) and density functional theory (DFT). Previously it was reported that the binding energy of the alkene to the transition metal does not depend strongly on the size of the conjugated C_{n}H_{n+2} ligand, but that DFT methods systematically underestimate the binding energy more and more significantly as the size of the conjugated system is increased. Our results show that recently developed density functionals predict the binding energy for these systems much more accurately. New benchmark calculations carried out by the coupled cluster method based on Brueckner orbitals with double excitations and a quasiperturbative treatment of connected triple excitations (BCCD(T)) with a very large basis set agree even better with the DFT predictions than do the previous best estimates. The mean unsigned error in absolute and relative binding energies of the alkene ligands to Pd(PH₃)₂ is 2.5 kcal/mol for the ωB97 and M06 density functionals and 2.9 kcal/mol for the M06-L functional. Adding molecular mechanical damped dispersion yields even smaller mean unsigned errors: 1.3 kcal/mol for the M06-D functional, 1.5 kcal/mol for M06- L-D, and 1.8 kcal/mol for B97-D and ωB97X-D. The new functionals also lead to improved accuracy for the analogous Pt complexes. These results show that recently developed density functionals may be very useful for studying catalytic systems involving Pd d¹º centers and alkenes.
Herron, Jeffrey A.; Scaranto, Jessica; Ferrin, Peter A.; Li, Sha; Mavrikakis, Manos
2014-12-05
We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and (100) facets of eight fcc metals (Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh) and (0001) facets of four hcp (Co, Os, Ru, and Re) metals. The calculated binding energies of key formic acid decomposition intermediates including formate (HCOO), carboxyl (COOH), carbon monoxide (CO), water (H2O), carbon dioxide (CO2), hydroxyl (OH), carbon (C), oxygen (O), and hydrogen (H; H2) are presented. Using these energetics, we develop thermochemical potential energy diagrams for both the carboxyl-mediated and the formate-mediated dehydrogenation mechanisms on each surface. We evaluate the relative stability of COOH, HCOO, and other isomeric intermediates (i.e., CO + OH, CO2 + H, CO + O + H) on these surfaces. These results provide insights into formic acid decomposition selectivity (dehydrogenation versus dehydration), and in conjunction with calculated vibrational frequency modes, the results can assist with the experimental search for the elusive carboxyl (COOH) surface intermediate. Results are compared against experimental reports in the literature.
Das, Tanmoy
2016-07-27
We study directional dependent band gap evolutions and metal-insulator transitions (MITs) in model quantum wire systems within the spin-orbit density wave (SODW) model. The evolution of MIT is studied as a function of varying anisotropy between the intra-wire hopping ([Formula: see text]) and inter-wire hopping ([Formula: see text]) with Rashba spin-orbit coupling. We find that as long as the anisotropy ratio ([Formula: see text]) remains below 0.5, and the Fermi surface nesting is tuned to [Formula: see text], an exotic SODW induced MIT easily develops, with its critical interaction strength increasing with increasing anisotropy. As [Formula: see text] (2D system), the nesting vector switches to [Formula: see text], making this state again suitable for an isotropic MIT. Finally, we discuss various physical consequences and possible applications of the directional dependent MIT. PMID:27248294
Liu, Bin; Greeley, Jeffrey P.
2013-05-07
We describe an accelerated density functional theory (DFT)-based computational strategy to determine trends in the decomposition of glycerol via elementary dehydrogenation, C–C, and C–O bond scission reactions on close-packed transition metal surfaces. Beginning with periodic DFT calculations on Pt(111), the thermochemistry of glycerol dehydrogenation on Pd(111), Rh(111), Cu(111) and Ni(111) is determined using a parameter-free, bond order-based scaling relationship. By combining the results with Brønsted–Evans–Polanyi (BEP) relationships to estimate elementary reaction barriers, free energy diagrams are developed on the respective metal surfaces, and trends concerning the relative selectivity and activity for C–C and C–O bond scission in glycerol on the various metals are obtained. The results are consistent with available theoretical and experimental literature and demonstrate that scaling relationships are capable of providing powerful insights into the catalytic chemistry of complex biomolecules.
NASA Astrophysics Data System (ADS)
Muñoz, M. C.; Sacedón, J. L.; Soria, F.; Martinez, V.
1986-07-01
Auger and electron loss spectroscopies have been used to study the local chemical bond between Si and Al, in the first stages of growth of Si deposited at room temperature on Al(111) surfaces. Si follows a layer-by-layer mechanism up to 2 monolayers with the formation of an Al(111)-3 × 3-Si structure at about 0.44 monolayers. A detailed analysis of the L 2,3VV Auger spectra for this structure allows to interpret the Si and Al Auger transition density of states (TDOS) in terms of the actual p-like partial DOS centered on the Si and Al sites. The experimental results indicate a strong SiAl interaction with the formation of a p-type local covalent bond between the Si and Al surface atoms.
NASA Astrophysics Data System (ADS)
Das, Tanmoy
2016-07-01
We study directional dependent band gap evolutions and metal–insulator transitions (MITs) in model quantum wire systems within the spin–orbit density wave (SODW) model. The evolution of MIT is studied as a function of varying anisotropy between the intra-wire hopping ({{t}\\parallel} ) and inter-wire hopping ({{t}\\bot} ) with Rashba spin–orbit coupling. We find that as long as the anisotropy ratio (β ={{t}\\bot}/{{t}\\parallel} ) remains below 0.5, and the Fermi surface nesting is tuned to {{\\mathbf{Q}}1}=≤ft(π,0\\right) , an exotic SODW induced MIT easily develops, with its critical interaction strength increasing with increasing anisotropy. As β \\to 1 (2D system), the nesting vector switches to {{\\mathbf{Q}}2}=≤ft(π,π \\right) , making this state again suitable for an isotropic MIT. Finally, we discuss various physical consequences and possible applications of the directional dependent MIT.
A Framework for Characterizing the Atmospheres of Low-mass Low-density Transiting Planets
NASA Astrophysics Data System (ADS)
Fortney, Jonathan J.; Mordasini, Christoph; Nettelmann, Nadine; Kempton, Eliza M.-R.; Greene, Thomas P.; Zahnle, Kevin
2013-09-01
We perform modeling investigations to aid in understanding the atmospheres and composition of small planets of ~2-4 Earth radii, which are now known to be common in our Galaxy. GJ 1214b is a well-studied example whose atmospheric transmission spectrum has been observed by many investigators. Here we take a step back from GJ 1214b to investigate the role that planetary mass, composition, and temperature play in impacting the transmission spectra of these low-mass low-density (LMLD) planets. Under the assumption that these planets accrete modest hydrogen-dominated atmospheres and planetesimals, we use population synthesis models to show that predicted metal enrichments of the H/He envelope are high, with metal mass fraction Z env values commonly 0.6-0.9, or ~100-400+ times solar. The high mean molecular weight of such atmospheres (μ ≈ 5-12) would naturally help to flatten the transmission spectrum of most LMLD planets. The high metal abundance would also provide significant condensible material for cloud formation. It is known that the H/He abundance in Uranus and Neptune decreases with depth, and we show that atmospheric evaporation of LMLD planets could expose atmospheric layers with gradually higher Z env. However, values of Z env close to solar composition can also arise, so diversity should be expected. Photochemically produced hazes, potentially due to methane photolysis, are another possibility for obscuring transmission spectra. Such hazes may not form above T eq of ~800-1100 K, which is testable if such warm, otherwise low mean molecular weight atmospheres are stable against atmospheric evaporation. We find that available transmission data are consistent with relatively high mean molecular weight atmospheres for GJ 1214b and "warm Neptune" GJ 436b. We examine future prospects for characterizing GJ 1214b with Hubble and the James Webb Space Telescope.
A FRAMEWORK FOR CHARACTERIZING THE ATMOSPHERES OF LOW-MASS LOW-DENSITY TRANSITING PLANETS
Fortney, Jonathan J.; Nettelmann, Nadine; Mordasini, Christoph; Kempton, Eliza M.-R.; Greene, Thomas P.; Zahnle, Kevin
2013-09-20
We perform modeling investigations to aid in understanding the atmospheres and composition of small planets of ∼2-4 Earth radii, which are now known to be common in our Galaxy. GJ 1214b is a well-studied example whose atmospheric transmission spectrum has been observed by many investigators. Here we take a step back from GJ 1214b to investigate the role that planetary mass, composition, and temperature play in impacting the transmission spectra of these low-mass low-density (LMLD) planets. Under the assumption that these planets accrete modest hydrogen-dominated atmospheres and planetesimals, we use population synthesis models to show that predicted metal enrichments of the H/He envelope are high, with metal mass fraction Z{sub env} values commonly 0.6-0.9, or ∼100-400+ times solar. The high mean molecular weight of such atmospheres (μ ≈ 5-12) would naturally help to flatten the transmission spectrum of most LMLD planets. The high metal abundance would also provide significant condensible material for cloud formation. It is known that the H/He abundance in Uranus and Neptune decreases with depth, and we show that atmospheric evaporation of LMLD planets could expose atmospheric layers with gradually higher Z{sub env}. However, values of Z{sub env} close to solar composition can also arise, so diversity should be expected. Photochemically produced hazes, potentially due to methane photolysis, are another possibility for obscuring transmission spectra. Such hazes may not form above T{sub eq} of ∼800-1100 K, which is testable if such warm, otherwise low mean molecular weight atmospheres are stable against atmospheric evaporation. We find that available transmission data are consistent with relatively high mean molecular weight atmospheres for GJ 1214b and 'warm Neptune' GJ 436b. We examine future prospects for characterizing GJ 1214b with Hubble and the James Webb Space Telescope.
Liang, Binyong; Wang, Xuefeng; Andrews, Lester
2009-04-01
Laser-ablated Ni, Pd, and Pt atoms were reacted with sulfur molecules emerging from a microwave discharge in argon during condensation at 7 K. Reaction products were identified from matrix infrared spectra, sulfur isotopic shifts, spectra of sulfur isotopic mixtures, and frequencies from density functional calculations. The strongest absorptions are observed at 597.9, 596.1, and 583.6 cm(-1), respectively, for the group 10 metals. These absorptions show large sulfur-34 shifts and 32/34 isotopic frequency ratios (1.0282, 1.0285, 1.0298) that are appropriate for S-S stretching modes. Of most importance, mixed 32/34 isotopic 1/4/4/2/4/1 sextets identify this product with two equivalent S(2) molecules containing equivalent atomic positions as the bisdisulfur pi complexes M(S(2))(2). Our DFT calculations find stable D(2h) structures with B(1u) ground states and intense b(1u) infrared active modes a few wavenumbers higher than the observed values. A minor Ni product at 505.8, 502.7 cm(-1) shows the proper sulfur-34 shift for assignment to (58)NiS, (60)NiS. Another major product with Pt at 512.2 cm(-1) reveals an asymmetric triplet absorption with mixed sulfur 32/34, which is appropriate for assignment to the SPtS disulfide molecule. A weak 491.7 cm(-1) peak exhibits the sulfur-34 shift expected for PtS, and this assignment follows. PMID:19281209
NASA Astrophysics Data System (ADS)
Nawa, Kenji; Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Weinert, Michael
Effective on-site Coulomb interactions (Ueff) and electron configurations in the localized d and f orbitals of metal complexes in transition-metal oxides and organometallic molecules, play a key role in the first-principles search for the true ground-state. However, wide ranges of values in the Ueff parameter of a material, even in the same ionic state, are often reported. Here, we revisit this issue from constraint density functional theory (DFT) by using the full-potential linearized augmented plane wave method. The Ueff parameters for prototypical transition-metal oxides, TMO (TM =Mn, Fe, Co, Ni), were calculated by the second derivative of the total energy functional with respect to the d occupation numbers inside the muffin-tin (MT) spheres as a function of the sphere radius. We find that the calculated Ueff values depend significantly on the MT radius, with a variation of more than 3 eV when the MT radius changes from 2.0 to 2.7 a.u., but importantly an identical valence band structure can be produced in all the cases, with an approximate scaling of Ueff. This indicates that a simple transferability of the Ueff value among different calculation methods is not allowed. We further extend the constraint DFT to treat various electron configurations of the localized d-orbitals in organometallic molecules, TMCp2 (TM =Cr, Mn, Fe, Co, Ni), and find that the calculated Ueff values can reproduce the experimentally determined ground-state electron configurations.
NASA Astrophysics Data System (ADS)
Truhlik, Vladimir; Triskova, Ludmila; Benson, Robert; Bilitza, Dieter; Chu, Philip; Richards, Phil G.; Wang, Yongli
The upper transition height (Ht) (the altitude of the transition from heavy atomic ions to light ions or in the simplest form the transition from O+ to H+) is an important parameter, representing the boundary between the ionosphere and the plasmasphere. Ht is very sensitive to various geophysical parameters, like solar and magnetic activity and strongly depends on latitude and local time. There were numerous studies of this parameter in past decades. In spite of these efforts, no model satisfactorily represents this parameter so far. Moreover, surprising evidence of very low transition heights during the last prolonged solar minimum, of a level never obtained before, have been reported. We investigate the upper transition height on the global scale. We made progress in processing large data sets of Ht deduced from the Alouette/ISIS topside sounder and from the Formosat-3/COSMIC vertical electron-density profiles Ne(h) using the theoretical Global Plasma Ionosphere Density (GPID) model (Webb and Essex, 2004) and a revised non-linear function describing the scale height vs. altitude (Titheridge, 1976) to fit the vertical density profiles to the observed profiles and to determine the upper transition height. Since both methods require the plasma temperatures and their gradients as input, these are calculated using the IRI2012 model. Both methods are verified using a large amount of electron and ion density profiles simulated by the FLIP theoretical model and their accuracy is discussed. We compare the results from Alouette/ISIS and Formosat-3/COSMIC and present a global distribution of the calculated Ht and its dependence on geophysical parameters. Finally we compare it with Ht calculated using the IRI ion composition model. Titheridge, J.E., 1976. Ion Transition Heights from Topside Electron-Density Profiles. Planetary and Space Science 24 (3), 229-245. Webb, P.A., Essex, E.A., 2004. A dynamic global model of the plasmasphere. Journal of Atmospheric and Solar
Cao, Ye; Liu, Xia -Ji; He, Lianyi; Long, Gui -Lu; Hu, Hui
2015-02-09
We theoretically investigate the superfluid density and Berezinskii-Kosterlitz-Thouless (BKT) transition of a two-dimensional Rashba spin-orbit-coupled atomic Fermi gas with both in-plane and out-of-plane Zeeman fields. It was recently predicted that, by tuning the two Zeeman fields, the system may exhibit different exotic Fulde-Ferrell (FF) superfluid phases, including the gapped FF, gapless FF, gapless topological FF, and gapped topological FF states. Due to the FF paring, we show that the superfluid density (tensor) of the system becomes anisotropic. When an in-plane Zeeman field is applied along the x direction, the tensor component along the y direction n_{s},yy is generally larger than n_{s},xx in most parameter space. At zero temperature, there is always a discontinuity jump in n_{s},xx as the system evolves from a gapped FF into a gapless FF state. With increasing temperature, such a jump is gradually washed out. The critical BKT temperature has been calculated as functions of the spin-orbit-coupling strength, interatomic interaction strength, and in-plane and out-of-plane Zeeman fields. We predict that the novel FF superfluid phases have a significant critical BKT temperature, typically at the order of 0.1T_{F}, where T_{F} is the Fermi degenerate temperature. Furthermore, their observation is within the reach of current experimental techniques in cold-atom laboratories.
Cao, Ye; Liu, Xia -Ji; He, Lianyi; Long, Gui -Lu; Hu, Hui
2015-02-09
We theoretically investigate the superfluid density and Berezinskii-Kosterlitz-Thouless (BKT) transition of a two-dimensional Rashba spin-orbit-coupled atomic Fermi gas with both in-plane and out-of-plane Zeeman fields. It was recently predicted that, by tuning the two Zeeman fields, the system may exhibit different exotic Fulde-Ferrell (FF) superfluid phases, including the gapped FF, gapless FF, gapless topological FF, and gapped topological FF states. Due to the FF paring, we show that the superfluid density (tensor) of the system becomes anisotropic. When an in-plane Zeeman field is applied along the x direction, the tensor component along the y direction ns,yy is generally larger thanmore » ns,xx in most parameter space. At zero temperature, there is always a discontinuity jump in ns,xx as the system evolves from a gapped FF into a gapless FF state. With increasing temperature, such a jump is gradually washed out. The critical BKT temperature has been calculated as functions of the spin-orbit-coupling strength, interatomic interaction strength, and in-plane and out-of-plane Zeeman fields. We predict that the novel FF superfluid phases have a significant critical BKT temperature, typically at the order of 0.1TF, where TF is the Fermi degenerate temperature. Furthermore, their observation is within the reach of current experimental techniques in cold-atom laboratories.« less
Stránský, Pavel; Macek, Michal; Cejnar, Pavel
2014-06-15
Quantum systems with a finite number of freedom degrees f develop robust singularities in the energy spectrum of excited states as the system’s size increases to infinity. We analyze the general form of these singularities for low f, particularly f=2, clarifying the relation to classical stationary points of the corresponding potential. Signatures in the smoothed energy dependence of the quantum state density and in the flow of energy levels with an arbitrary control parameter are described along with the relevant thermodynamical consequences. The general analysis is illustrated with specific examples of excited-state singularities accompanying the first-order quantum phase transition. -- Highlights: •ESQPTs found in infinite-size limit of systems with low numbers of freedom degrees f. •ESQPTs related to non-analytical evolutions of classical phase–space properties. •ESQPT signatures analyzed for general f, particularly f=2, extending known case f=1. •ESQPT signatures identified in smoothened density and flow of energy spectrum. •ESQPTs shown to induce a new type of thermodynamic anomalies.
NASA Astrophysics Data System (ADS)
Goodpaster, Jason D.; Barnes, Taylor A.; Manby, Frederick R.; Miller, Thomas F.
2012-12-01
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the accuracy and stability of WFT-in-DFT embedding calculations. In particular, we develop spin-dependent embedding potentials in both restricted and unrestricted orbital formulations to enable WFT-in-DFT embedding for open-shell systems, and develop an orbital-occupation-freezing technique to improve the convergence of optimized effective potential calculations that arise in the evaluation of the embedding potential. The new techniques are demonstrated in applications to the van-der-Waals-bound ethylene-propylene dimer and to the hexa-aquairon(II) transition-metal cation. Calculation of the dissociation curve for the ethylene-propylene dimer reveals that WFT-in-DFT embedding reproduces full CCSD(T) energies to within 0.1 kcal/mol at all distances, eliminating errors in the dispersion interactions due to conventional exchange-correlation (XC) functionals while simultaneously avoiding errors due to subsystem partitioning across covalent bonds. Application of WFT-in-DFT embedding to the calculation of the low-spin/high-spin splitting energy in the hexaaquairon(II) cation reveals that the majority of the dependence on the DFT XC functional can be eliminated by treating only the single transition-metal atom at the WFT level; furthermore, these calculations demonstrate the substantial effects of open-shell contributions to the embedding potential, and they suggest that restricted open-shell WFT-in-DFT embedding provides better accuracy than unrestricted open-shell WFT-in-DFT embedding due to the removal of spin contamination.
Piestrup, M.A. ); Moran, M.J. ); Boyers, D.G.; Pincus, C.I. ); Kephart, J.O. ); Gearhart, R.A. ); Maruyama, X.K. )
1991-03-01
In experiments using targets consisting of many thin metal foils, we have demonstrated that a narrow, forward-directed cone of transition radiation in the 8- to 60-keV spectral range can be generated by electron beams with moderate energies (between 100 and 500 MeV). The theory suggests that high-density, moderate-atomic-number metals are the optimum foil materials and that the foil thickness can be chosen to maximize photon production within a desired spectral range. The three targets used in the experiments consisted of 10 foils of 1-{mu}m-thick gold, 40 foils of 8.5-{mu}m stainless steel, and 20 foils of 7.9-{mu}m copper. The efficiency with which hard x rays are generated, and the fact that the requisite electron-beam energies are lower by a factor of 5 to 10, make such a radiation source an attractive alternative to synchrotron radiation for applications such as medical imaging, spectroscopy, and microscopy.
NASA Astrophysics Data System (ADS)
Mattsson, Ann E.; Armiento, Rickard; Hao, Feng
2011-03-01
The transition metal oxides (TMO) are a class of compounds that are difficult to treat in density functional theory (DFT) with simple local and semi-local functionals. Especially for CuO, they failed to give the correct equilibrium monoclinic structure. The major source of the deficiency is attributed to the imperfect cancellation of the electronic self-interaction (SI) in the approximated exchange energy. Previous studies show that a large part of the SI error is connected to the confinement error that can be modeled by harmonic-oscillator (HO) systems. We discuss recent advances towards a simple methodology to quantify the confinement errors in real TMO systems. Our results show that these confinement errors may account for the deficiencies of DFT functionals in obtaining the correct equilibrium structure of the TMO. Sandia is a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.
NASA Astrophysics Data System (ADS)
Fujimoto, Kazuhiro J.
2012-07-01
A transition-density-fragment interaction (TDFI) combined with a transfer integral (TI) method is proposed. The TDFI method was previously developed for describing electronic Coulomb interaction, which was applied to excitation-energy transfer (EET) [K. J. Fujimoto and S. Hayashi, J. Am. Chem. Soc. 131, 14152 (2009)] and exciton-coupled circular dichroism spectra [K. J. Fujimoto, J. Chem. Phys. 133, 124101 (2010)]. In the present study, the TDFI method is extended to the exchange interaction, and hence it is combined with the TI method for applying to the EET via charge-transfer (CT) states. In this scheme, the overlap correction is also taken into account. To check the TDFI-TI accuracy, several test calculations are performed to an ethylene dimer. As a result, the TDFI-TI method gives a much improved description of the electronic coupling, compared with the previous TDFI method. Based on the successful description of the electronic coupling, the decomposition analysis is also performed with the TDFI-TI method. The present analysis clearly shows a large contribution from the Coulomb interaction in most of the cases, and a significant influence of the CT states at the small separation. In addition, the exchange interaction is found to be small in this system. The present approach is useful for analyzing and understanding the mechanism of EET.
Escudero, Daniel E-mail: thiel@kofo.mpg.de; Thiel, Walter E-mail: thiel@kofo.mpg.de
2014-05-21
We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF{sub 6} complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO{sub 4}{sup −}, Cr(CO){sub 6}, [Fe(CN){sub 6}]{sup 4−}, four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons with results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.
NASA Technical Reports Server (NTRS)
Ricca, Alessandra; Bauschlicher, Charles W.; Langhoff, Stephen R. (Technical Monitor)
1994-01-01
Density functional theory (DFT) is found to give a better description of the geometries and vibrational frequencies of FeL and FeL(sup +) systems than second order Moller Plesset perturbation theory (MP2). Namely, the DFT correctly predicts the shift in the CO vibrational frequency between free CO and the Sigma(sup -) state of FeCO and yields a good result for the Fe-C distance in the quartet states of FeCH4(+) 4 These are properties where the MP2 results are unsatisfactory. Thus DFT appears to be an excellent approach for optimizing the geometries and computing the zero-point energies of systems containing first transition row atoms. Because the DFT approach is biased in favor of the 3d(exp 7) occupation, whereas the more traditional approaches are biased in favor of the 3d(exp 6) occupation, differences are found in the relative ordering of states. It is shown that if the dissociation is computed to the most appropriate atomic asymptote and corrected to the ground state asymptote using the experimental separations, the DFT results are in good agreement with high levels of theory. The energetics at the DFT level are much superior to the MP2 and in most cases in good agreement with high levels of theory.
NASA Astrophysics Data System (ADS)
Bagchi, Sabyasachi; Mandal, Debasish; Ghosh, Deepanwita; Das, Abhijit K.
2012-05-01
The structure, bonding, and energetics of the complexes obtained from the interaction between the most stable tautomeric forms of free DNA and RNA bases and Zn2+, Cd2+ and Hg2+ cations have been studied using density functional B3LYP method. The 6-311+G (2df, 2p) basis set along with LANL2DZ pseudopotentials for the cations are used in the calculations. The tautomerization paths of the nucleobases are investigated and transition states between the tautomeric forms of the free bases are located. The relative stability of the complexes and the tautomers of the free nucleobases are discussed referring to MIA and relative energy values. For uracil, thymine and adenine, interaction of the metal cations with the most stable tautomers form the least stable molecular complexes. For cytosine and guanine, the stability of the metalated complexes differs significantly. The enthalpy (ΔH), entropy (TΔS) and free energy (ΔG) of the complexes at 298 K have also been calculated.
High-density lipoprotein contribute to G0-G1/S transition in Swiss NIH/3T3 fibroblasts.
Angius, Fabrizio; Spolitu, Stefano; Uda, Sabrina; Deligia, Stefania; Frau, Alessandra; Banni, Sebastiano; Collu, Maria; Accossu, Simonetta; Madeddu, Clelia; Serpe, Roberto; Batetta, Barbara
2015-01-01
High density lipoproteins (HDLs) play a crucial role in removing excess cholesterol from peripheral tissues. Although their concentration is lower during conditions of high cell growth rate (cancer and infections), their involvement during cell proliferation is not known. To this aim, we investigated the replicative cycles in synchronised Swiss 3T3 fibroblasts in different experimental conditions: i) contact-inhibited fibroblasts re-entering cell cycle after dilution; ii) scratch-wound assay; iii) serum-deprived cells induced to re-enter G1 by FCS, HDL or PDGF. Analyses were performed during each cell cycle up to quiescence. Cholesterol synthesis increased remarkably during the replicative cycles, decreasing only after cells reached confluence. In contrast, cholesteryl ester (CE) synthesis and content were high at 24 h after dilution and then decreased steeply in the successive cycles. Flow cytometry analysis of DiO-HDL, as well as radiolabeled HDL pulse, demonstrated a significant uptake of CE-HDL in 24 h. DiI-HDL uptake, lipid droplets (LDs) and SR-BI immunostaining and expression followed the same trend. Addition of HDL or PDGF partially restore the proliferation rate and significantly increase SR-BI and pAKT expression in serum-deprived cells. In conclusion, cell transition from G0 to G1/S requires CE-HDL uptake, leading to CE-HDL/SR-BI pathway activation and CEs increase into LDs. PMID:26640042
High-density lipoprotein contribute to G0-G1/S transition in Swiss NIH/3T3 fibroblasts
Angius, Fabrizio; Spolitu, Stefano; Uda, Sabrina; Deligia, Stefania; Frau, Alessandra; Banni, Sebastiano; Collu, Maria; Accossu, Simonetta; Madeddu, Clelia; Serpe, Roberto; Batetta, Barbara
2015-01-01
High density lipoproteins (HDLs) play a crucial role in removing excess cholesterol from peripheral tissues. Although their concentration is lower during conditions of high cell growth rate (cancer and infections), their involvement during cell proliferation is not known. To this aim, we investigated the replicative cycles in synchronised Swiss 3T3 fibroblasts in different experimental conditions: i) contact-inhibited fibroblasts re-entering cell cycle after dilution; ii) scratch-wound assay; iii) serum-deprived cells induced to re-enter G1 by FCS, HDL or PDGF. Analyses were performed during each cell cycle up to quiescence. Cholesterol synthesis increased remarkably during the replicative cycles, decreasing only after cells reached confluence. In contrast, cholesteryl ester (CE) synthesis and content were high at 24 h after dilution and then decreased steeply in the successive cycles. Flow cytometry analysis of DiO-HDL, as well as radiolabeled HDL pulse, demonstrated a significant uptake of CE-HDL in 24 h. DiI-HDL uptake, lipid droplets (LDs) and SR-BI immunostaining and expression followed the same trend. Addition of HDL or PDGF partially restore the proliferation rate and significantly increase SR-BI and pAKT expression in serum-deprived cells. In conclusion, cell transition from G0 to G1/S requires CE-HDL uptake, leading to CE-HDL/SR-BI pathway activation and CEs increase into LDs. PMID:26640042
NASA Astrophysics Data System (ADS)
Kolincio, Kamil; Pérez, Olivier; Hébert, Sylvie; Fertey, Pierre; Pautrat, Alain
2016-06-01
Detailed structural and magnetotransport properties of monophosphate tungsten bronze Kx(PO2)4(WO3)8 single crystals are reported. Both galvanomagnetic and thermal properties are shown to be consistent with a charge density wave electronic transition due to hidden nesting of the quasi-1D portion of the Fermi surface. We also observe the enhancement of electronic anisotropy due to reconstruction of the Fermi surface at the Peierls transition. The resistivity presents a thermal hysteresis suggesting a first-order nature characteristic of a strong-coupling scenario. However, other measurements such as the change of carrier density demonstrate a second-order Peierls scenario with weak-coupling features. We suggest that the structural transition driven by the residual strain in the K-P-O environment is responsible for the resistivity hysteresis and modifies the Fermi surface which then helps the rise to the second-order Peierls instability.
NASA Astrophysics Data System (ADS)
Thakur, Vishal; Kant, Niti
2016-08-01
The resonant third-harmonic generation of a self-focusing laser in plasma with a density transition was investigated. Because of self-focusing of the fundamental laser pulse, a transverse intensity gradient was created, which generated a plasma wave at the fundamental wave frequency. Phase matching was satisfied by using a Wiggler magnetic field, which provided additional angular momentum to the third-harmonic photon to make the process resonant. An enhancement was observed in the resonant third-harmonic generation of an intense short-pulse laser in plasma embedded with a magnetic Wiggler with a density transition. A plasma density ramp played an important role in the self-focusing, enhancing the third-harmonic generation in plasma. We also examined the effect of the Wiggler magnetic field on the pulse slippage of the third-harmonic pulse in plasma. The pulse slippage was due to the group-velocity mismatch between the fundamental and third-harmonic pulses.
NASA Astrophysics Data System (ADS)
Mohanta, S. K.; Mishra, S. N.; Srivastava, S. K.
2014-04-01
We present first principles calculations of electronic structure and magnetic properties of dilute transition metal (3d, 4d and 5d) impurities in a Gd host. The calculations have been performed within the density functional theory using the full potential linearized augmented plane wave technique and the GGA+U method. The spin and orbital contributions to the magnetic moment and the hyperfine fields have been computed. We find large magnetic moments for 3d (Ti-Co), 4d (Nb-Ru) and 5d (Ta-Os) impurities with magnitudes significantly different from the values estimated from earlier mean field calculation [J. Magn. Magn. Mater. 320 (2008) e446-e449]. The exchange interaction between the impurity and host Gd moments is found to be positive for early 3d elements (Sc-V) while in all other cases an anti-ferromagnetic coupling is observed. The trends for the magnetic moment and hyperfine field of d-impurities in Gd show qualitative difference with respect to their behavior in Fe, Co and Ni. The calculated total hyperfine field, in most cases, shows excellent agreement with the experimental results. A detailed analysis of the Fermi contact hyperfine field has been made, revealing striking differences for impurities having less or more than half filled d-shell. The impurity induced perturbations in host moments and the change in the global magnetization of the unit cell have also been computed. The variation within each of the d-series is found to correlate with the d-d hybridization strength between the impurity and host atoms.
NASA Astrophysics Data System (ADS)
Fortney, Jonathan J.; Nettelmann, N.; Kempton, E.; Mordasini, C.; Zahnle, K.; Lopez, E.; Morley, C. V.; Marley, M. S.
2012-10-01
The atmosphere of the low-mass low-density transiting planet GJ 1214b has been extensively characterized via transmission spectroscopy. Observations include spectra and photometric points from blue to mid-infrared wavelengths. The transmission spectrum appears relatively featureless, indicating an atmosphere that does not show strong molecular absorption features. It has been suggested that this ``flat" spectrum could be due to an obscuring grey cloud/haze layer, or due to a high mean molecular weight (MMW) atmosphere. If the planet is similar to a scaled down version of Uranus or Neptune, as suggested by Nettelmann et al. (2011), both explanations could well be viable. To lift the degeneracy of these explanations, one can imagine characterizing a range of similar planets, which are now being found. Here we examine the structure and atmospheres of volatile-rich planets from 5-20 Earth masses and T_eq from 100 - 1500 K. Based on population synthesis models of core-accretion planet formation, we examine the expected Z_atmosphere and MMW these low mass planets. We examine how atmospheric escape of the outermost layers of such planets may expose deeper atmospheric layers with less hydrogen and a higher Z_atmosphere and MMW. We note that the hottest variants of these planets should feature atmospheres rich in CO, rather than CH4, potentially eliminating a pathway to photochemical haze formation. We provide a synthesis of these physical effects over a range of mass, temperature, and metallicity parameters. We highlight where in parameter space these GJ 1214b and Neptune-like planets are likely to have atmospheres that are most amenable to characterization from transmission spectroscopy.
Fang, Zongtang; Both, Johan; Li, Shenggang; Yue, Shuwen; Aprà, Edoardo; Keçeli, Murat; Wagner, Albert F; Dixon, David A
2016-08-01
The heats of formation and the normalized clustering energies (NCEs) for the group 4 and group 6 transition metal oxide (TMO) trimers and tetramers have been calculated by the Feller-Peterson-Dixon (FPD) method. The heats of formation predicted by the FPD method do not differ much from those previously derived from the NCEs at the CCSD(T)/aT level except for the CrO3 nanoclusters. New and improved heats of formation for Cr3O9 and Cr4O12 were obtained using PW91 orbitals instead of Hartree-Fock (HF) orbitals. Diffuse functions are necessary to predict accurate heats of formation. The fluoride affinities (FAs) are calculated with the CCSD(T) method. The relative energies (REs) of different isomers, NCEs, electron affinities (EAs), and FAs of (MO2)n (M = Ti, Zr, Hf, n = 1-4) and (MO3)n (M = Cr, Mo, W, n = 1-3) clusters have been benchmarked with 55 exchange-correlation density functional theory (DFT) functionals including both pure and hybrid types. The absolute errors of the DFT results are mostly less than ±10 kcal/mol for the NCEs and the EAs and less than ±15 kcal/mol for the FAs. Hybrid functionals usually perform better than the pure functionals for the REs and NCEs. The performance of the two types of functionals in predicting EAs and FAs is comparable. The B1B95 and PBE1PBE functionals provide reliable energetic properties for most isomers. Long range corrected pure functionals usually give poor FAs. The standard deviation of the absolute error is always close to the mean errors, and the probability distributions of the DFT errors are often not Gaussian (normal). The breadth of the distribution of errors and the maximum probability are dependent on the energy property and the isomer. PMID:27384926
NASA Astrophysics Data System (ADS)
Franzese, G.; Malescio, G.; Skibinsky, A.; Buldyrev, S. V.; Stanley, H. E.
2002-11-01
We investigate the phase behavior of a single-component system in three dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an intermediate distance, and a hard-core repulsion at a short distance, similar to potentials used to describe liquid systems such as colloids, protein solutions, or liquid metals. We showed [Nature (London) 409, 692 (2001)] that, even with no evidence of the density anomaly, the phase diagram has two first-order fluid-fluid phase transitions, one ending in a gas-low-density-liquid (LDL) critical point, and the other in a gas-high-density-liquid (HDL) critical point, with a LDL-HDL phase transition at low temperatures. Here we use integral equation calculations to explore the three-parameter space of the soft-core potential and perform molecular dynamics simulations in the interesting region of parameters. For the equilibrium phase diagram, we analyze the structure of the crystal phase and find that, within the considered range of densities, the structure is independent of the density. Then, we analyze in detail the fluid metastable phases and, by explicit thermodynamic calculation in the supercooled phase, we show the absence of the density anomaly. We suggest that this absence is related to the presence of only one stable crystal structure.
Li Anyi; Alexandru, Andrei; Liu, Keh-Fei; Meng Xiangfei
2010-09-01
In a progress toward searching for the QCD critical point, we study the finite density phase transition of N{sub f}=4 and 2 lattice QCD at finite temperature with the canonical ensemble approach. We develop a winding number expansion method to accurately project out the particle number from the fermion determinant which greatly extends the applicable range of baryon number sectors to make the study feasible. Our lattice simulation was carried out with the clover fermions and improved gauge action. For a given temperature, we calculate the baryon-chemical potential from the canonical approach to look for the mixed phase as a signal for the first-order phase transition. In the case of N{sub f}=4, we observe an 'S-shape' structure in the chemical potential-density plane due to the surface tension of the mixed phase in a finite volume which is a signal for the first-order phase transition. We use the Maxwell construction to determine the phase boundaries for three temperatures below T{sub c}. The intersecting point of the two extrapolated boundaries turns out to be at the expected first-order transition point at T{sub c} with {mu}=0. This serves as a check for our method of identifying the critical point. We also studied the N{sub f}=2 case, but do not see a signal of the mixed phase for temperature as low as 0.83T{sub c}.
McKay, D. C.; Jervis, D.; Fine, D. J.; Simpson-Porco, J. W.; Edge, G. J. A.; Thywissen, J. H.
2011-12-15
We report the laser cooling and trapping of neutral potassium on an open transition. Fermionic {sup 40}K is captured using a magneto-optical trap (MOT) on the closed 4S{sub 1/2}{yields}4P{sub 3/2} transition at 767 nm and then transferred, with high efficiency, to a MOT on the open 4S{sub 1/2}{yields}5P{sub 3/2} transition at 405 nm. Because the 5P{sub 3/2} state has a smaller linewidth than the 4P{sub 3/2} state, the Doppler limit is reduced from 145 {mu}K to 24 {mu}K, and we observe temperatures as low as 63(6) {mu}K. The density of trapped atoms also increases, due to reduced temperature and reduced expulsive light forces. We measure a two-body loss coefficient of {beta}=1.4(1)x10{sup -10} cm{sup 3}/s near saturation intensity, and estimate an upper bound of 8x10{sup -18} cm{sup 2} for the ionization cross section of the 5P state at 405 nm. The combined temperature and density improvement in the 405 nm MOT is a twenty-fold increase in phase-space density over our 767 nm MOT, showing enhanced precooling for quantum gas experiments. A qualitatively similar enhancement is observed in a 405 nm MOT of bosonic {sup 41}K.
NASA Astrophysics Data System (ADS)
Buchhave, Lars A.
2015-08-01
The majority of exoplanets discovered by the Kepler Mission have sizes that range between 1-4 Earth radii, populating a regime of planets with no Solar System analogues. This regime is critical for understanding the frequency of potentially habitable worlds and to help inform planet formation theories, because it contains the transition from lower-density planets with extended H/He envelopes to higher-density rocky planets with compact atmospheres. HARPS-N is an ultra-stable high-resolution spectrograph optimized for the measurement of precise radial velocities, yielding precise planetary masses and thus densities of small transiting exoplanets. In this talk, I will review the progress to populate the mass-radius parameter space with precisely measured densities of small planets. I will in particular focus on the latest HARPS-N results and their implication for our understanding of these super-Earth and small Neptune type planets.Additionally, I will discuss our progress to measure the masses of longer period sub-Neptune sized planets. In Buchhave el al. 2014, we found suggestive observational evidence that the transition from rocky to gaseous planets might depend on the orbital period, such that larger planets further away from their host star could be massive planets without a large gaseous envelope. To test this hypothesis, we have used HARPS-N to observe longer period planet candidates to determine whether they are in fact massive rocky planets or if they have extended H/He envelopes and thus lower bulk densities.HARPS-N at the Telescopio Nazionale Galileo, La Palma is an international collaboration and was funded by the Swiss Space Office, the Harvard Origin of Life Initiative, the Scottish Universities Physics Alliance, the University of Geneva, the Smithsonian Astrophysical Observatory, and the Italian National Astrophysical Institute, University of St. Andrews, Queens University Belfast, and University of Edinburgh.
Bučko, Tomáš; Hafner, Jürgen; Lebègue, Sébastien; Ángyán, János G
2012-04-28
Periodic dispersion corrected DFT calculations have been performed to study the spin-crossover transition of Fe(phen)(2)(NCS)(2) in the molecular and in the crystalline state. We show that London dispersion interactions play a crucial role in the cohesion of the crystals. Based on calculations of vibrational eigenstates of the isolated molecule and of the crystalline phase in both the low- and high-spin states, the transition entropies and enthalpies have been calculated. We demonstrate that, due to the stabilization of the low-spin state by intermolecular dispersion forces, the transition enthalpy at the transition temperature is larger for the crystalline phase in comparison with an isolated molecule. The effective coordination number of the nitrogen atoms of the ligands around the iron atom has been identified as the order parameter driving the quasi-reversible low-spin to high-spin transition in the crystal. Finally, using constrained geometry relaxations at fixed values of the coordination number, we computed the energy barrier of the LS to HS transition and found it to be in a reasonable agreement with the experimental value. PMID:22415338
Masuda, Kento
2014-03-01
We present an analysis of the transit timing variations (TTVs) in the multi-transiting planetary system around Kepler-51 (KOI-620). This system consists of two confirmed transiting planets, Kepler-51b (P {sub b} = 45.2 days) and Kepler-51c (P {sub c} = 85.3 days), and one transiting planet candidate KOI-620.02 (P {sub 02} = 130.2 days), which lie close to a 1: 2: 3 resonance chain. Our analysis shows that their TTVs are consistently explained by the three-planet model, and constrains their masses as M{sub b}=2.1{sub −0.8}{sup +1.5} M{sub ⊕} (Kepler-51b), M {sub c} = 4.0 ± 0.4 M {sub ⊕} (Kepler-51c), and M {sub 02} = 7.6 ± 1.1 M {sub ⊕} (KOI-620.02), thus confirming KOI-620.02 as a planet in this system. The masses inferred from the TTVs are rather small compared to the planetary radii based on the stellar density and planet-to-star radius ratios determined from the transit light curves. Combining these estimates, we find that all three planets in this system have densities among the lowest determined, ρ {sub p} ≲ 0.05 g cm{sup –3}. With this feature, the Kepler-51 system serves as another example of low-density compact multi-transiting planetary systems. We also identify a curious feature in the archived Kepler light curve during the double transit of Kepler-51b and KOI-620.02, which could be explained by their overlapping on the stellar disk (a planet-planet eclipse). If this is really the case, the sky-plane inclination of KOI-620.02's orbit relative to that of Kepler-51b is given by ΔΩ=−25.3{sub −6.8}{sup +6.2} deg, implying significant misalignment of their orbital planes. This interpretation, however, seems unlikely because such an event that is consistent with all of the observations is found to be exceedingly rare.
Delezie, E; Swennen, Q; Buyse, J; Decuypere, E
2007-07-01
Commercial broilers are exposed to a number of stressors prior to slaughter, including feed deprivation, crating density (high vs. low), and transportation. Hence, the individual and additive or overruling effects of these stressors on welfare and energy metabolism were examined. Live weight gain, rectal temperature, physiological responses, and meat quality of broilers were determined. The fasting of broilers before being transported resulted in a decrease of triglycerides, uric acid, and triiodothyronine concentrations, indicating a negative energy balance. Feed withdrawal was also associated with a reduction in body weight, and highest body weight losses were observed after being fasted for 13 h. For some parameters there was a combined effect of feed withdrawal and crating density, whereas for others the crating density overruled the effect of previous feed withdrawal: broilers that had no access to feed before being transported had higher thyroxine and lower lactate concentrations (only at high crating density) compared with their fed counterparts before the transport process, indicating the combined effect of both actions. The distinction due to the feeding pattern could no longer be observed for the plasma uric acid, nonesterified fatty acids, triglycerides, and triiodothyronine concentrations because it was overruled by the transport effect, especially if broilers were transported at high crating density. Plasma corticosterone concentrations increased as a consequence of the procedure of transportation and peaked if broilers were crated at high density. In our study, no significant effect of preslaughter stressors on meat quality, plasma creatine kinase activity, or lipid peroxidation levels were noticed. It can be concluded that transportation at high stocking densities should be avoided to reduce economic losses and stress to broilers. Plasma hormone as well as metabolites, rectal temperature, and heat shock protein 70 mRNA all indicated the high stress
Electron density determinations of stellar coronae using Fe XXI ndarrow2p (n=3,4,5,6) transitions
NASA Astrophysics Data System (ADS)
Chen, H.; Beiersdorfer, P.; Liedahl, D. A.; Bitter, M.; Brown, G. V.; Kahn, S. M.
2002-04-01
The idea of using L-shell iron spectroscopic information to infer the electron density has become very attractive following the availability of high-resolution data measured by current x-ray observatories. Following suggestions in [1], we developed the n darrow2p line (n=3,4,5,6) intensities in Fe XXI as a diagnostic that is sensitive to densities near 10^13 cm-3 and applied it to Chandra observations of HR1099. HULLAC code predictions of the density sensitivity were checked with the Livermore EBIT-II ion trap for low densities. Checks at high density are in progress at the Princeton NSTX tokamak. For HR1099 we find a density of about 2 to 8 x 10^13 cm-3. This is in the range of 10^12 - 10^13 cm-3 that was determined using the Fe XXI EUV line ratios (102/128 ÅÅobserved with EUVE [2]. This work was performed under the auspice of DOE by UC-LLNL under contract W-7405-Eng-48 and supported by DOE OFES and by NASA SARA grants to LLNL, GSFC, PPPL and Columbia University.\\$[1]. Wargelin, et al, APJ 496 (1998). [2]. Ayres,et al, APJ, 549, (2001) 554)
NASA Astrophysics Data System (ADS)
Parisi, Filippo; Sciascia, Luciana; Princivalle, Francesco; Merli, Marcello
2012-02-01
In order to characterize the pressure-induced decomposition of ringwoodite (γ-Mg2SiO4), the topological analysis of the electron density ρ( r), based upon the theory of atoms in molecules (AIM) developed by Bader in the framework of the catastrophe theory, has been performed. Calculations have been carried out by means of the ab initio CRYSTAL09 code at the HF/DFT level, using Hamiltonians based on the Becke- LYP scheme containing hybrid Hartree-Fock/density functional exchange-correlation terms. The equation of state at 0 K has been constructed for the three phases involved in the post-spinel phase transition (ringwoodite → Mg-perovskite + periclase) occurring at the transition zone-lower mantel boundary. The topological results show that the decomposition of the ringwoodite at high pressures is caused by a conflict catastrophe. Furthermore, topological evidences of the central role played by the oxygen atoms to facilitate the pressure-induced ringwoodite decomposition and the subsequent phase transition have been noticed.
NASA Astrophysics Data System (ADS)
Yu, Haoyu; He, Xiao; Truhlar, Donald G.; Donald G. Truhlar Team
The accuracy of Kohn-Sham density functional theory depends on the exchange-correlation functional. Local functionals depending on only the density (ρ) , density gradient (grad), and possibly kinetic energy density (τ) have been popular because of their low cost and simplicity, but the most successful functionals for chemistry have involved nonlocal Hartree-Fock exchange (hybrid functionals). We have designed a new meta gradient approximation called MN15-L and a new hybrid meta gradient approximation called MN15 and tested them systematically for 17 absolute atomic energies, 51 noncovalent interaction energies, 56 data on transition metal atoms and molecules, and for 298 other atomic and molecular energetic data, including main-group and transition metal bond energies, ionization potentials, proton affinities, reaction barrier heights, hydrocarbon thermochemistry, excitation energies, and isomerization energies. When compared with 84 previous density MN15 and MN15-L give respectively the smallest and second smallest mean unsigned errors (MUEs, in kcal/mol) on all 422 data with errors for the 4 subsets above being: MN15: 6, 0.26, 4.4, 1.6; MN15-L: 7, 0.45, 4.3, 2.0. Third best: M06: 4, 0.35, 7.7, 2.2. Best previous local functional: M06-L: 7, 0.42, 6.0, 3.5. Other popular functionals: B3LYP: 18, 0.82, 8.2, 4.3; HSE06: 33, 0.58, 8.8, 3.6; TPSS: 18, 0.89, 7.25, 5.0; PBE, 47, 0.88, 9.1, 6.0. MN15-L also performs well for solid-state cohesive energies. This research is supported by the U.S. Department of Energy and inorganic catalyst design center from university of Minnesota.
NASA Astrophysics Data System (ADS)
Khidzir, S. M.; Ibrahim, K. N.; Wan Abdullah, W. A. T.
2016-05-01
Momentum density studies are the key tool in Fermiology in which electronic structure calculations have proven to be the integral underlying methodology. Agreements between experimental techniques such as Compton scattering experiments and conventional density functional calculations for late transition metal oxides (TMOs) prove elusive. In this work, we report improved momentum densities of late TMOs using the GW approximation (GWA) which appears to smear the momentum density creating occupancy above the Fermi break. The smearing is found to be largest for NiO and we will show that it is due to more spectra surrounding the NiO Fermi energy compared to the spectra around the Fermi energies of FeO and CoO. This highlights the importance of the positioning of the Fermi energy and the role played by the self-energy term to broaden the spectra and we elaborate on this point by comparing the GWA momentum densities to their LDA counterparts and conclude that the larger difference at the intermediate level shows that the self-energy has its largest effect in this region. We finally analyzed the quasiparticle renormalization factor and conclude that an increase of electrons in the d-orbital from FeO to NiO plays a vital role in changing the magnitude of electron correlation via the self-energy.
NASA Astrophysics Data System (ADS)
Chernenkaya, Alisa; Medjanik, Katerina; Nagel, Peter; Merz, Michael; Schuppler, Stefan; Canadell, Enric; Pouget, Jean-Paul; Schönhense, Gerd
2015-01-01
The electronic structure of TTF-TCNQ was studied by near-edge X-ray absorption fine structure (NEXAFS) spectroscopy in order to detect a spectroscopic signature of the phase transitions, especially that occurring at 54 K, which is related to a Peierls gap opening on the TCNQ stacks. All unoccupied TCNQ orbitals predicted by first-principles calculations and, in particular the pair σ ∗( π( a g , b 3 u )), located in the cyano groups, are clearly resolved in our experimental data. The latter orbital was observed for the first time in our NEXAFS spectra. The temperature dependence of NEXAFS peak intensities gives evidence of a subtle modification of the electronic structure when the charge density wave (CDW) fluctuations develop as the Peierls transition of the TCNQ stacks is approached from higher temperatures. These changes are explained on the basis of the charge transfer, the shape of the lower empty TCNQ molecular orbitals and the deformation of TCNQ during the pre-transitional CDW fluctuations. Finally the data suggest that the internal stack deformation consisting in a substantial out of plane displacement of the central ring with respect to the cyano-groups allows to gain C α -C α bonding energy which helps the stabilization of the Peierls transition on the TCNQ stack.
NASA Astrophysics Data System (ADS)
Wang, Y. Q.; Lu, P. C.; Wu, J. J.; Liu, J.; Wang, X. C.; Zhao, J. Y.; Bi, W.; Alp, E. E.; Park, C. Y.; Popov, D.; Jin, C. Q.; Sun, J.; Lin, J. F.
2016-07-01
To help our understanding of the structural and superconducting transitions in ferropnictides, partial phonon density of states (PDOS) of iron in a single-crystal SrF e2A s2 pnictide have been investigated from both out-of-plane and in-plane polarizations with respect to the basal plane of the crystal structure using nuclear resonant inelastic x-ray scattering in a high-pressure diamond anvil cell at ambient temperature. The partial PDOS of iron in the pnictide crystal changes dramatically at approximately 8 GPa, which can be associated with the tetragonal (T) to collapsed tetragonal (CT) isostructural transition as evidenced in high-pressure x-ray diffraction measurements and theoretical calculations. Across the T-CT phase transition, analysis of the PDOS spectra shows a rapid stiffening of the optical phonon modes and a dramatic increase of the Lamb-Mössbauer factor (fLM) and mean force constant which can be associated with the rapid decrease of the c axis and the anomalous expansion of the a axis. Theoretically calculated Fe partial PDOS and lattice parameters of SrF e2A s2 further reveal the strong correlation between the lattice parameters and phonons. Our results show that the T-CT transition can induce significant changes in the vibrational, elastic, and thermodynamic properties of SrF e2A s2 single crystal at high pressure.
NASA Astrophysics Data System (ADS)
Crauste, O.; Couedo, F.; Bergé, L.; Marrache, C.; Dumoulin, L.
2012-12-01
We report on the study of the Disordered-induced Superconductor-Insulator Transition (D-SIT) in NbxSi1-x thin films. These films, synthesized by electron-beam co-deposition, are continuous, amorphous, homogeneously disordered and structurally stable for a wide range of compositions, thicknesses and annealing temperature and thus particularly well suited for the study of D-SIT. We present an analysis of the D-SIT induced by three different parameters: the thickness, the Nb composition that changes the electronic density of states and the annealing temperature that changes the microscopic disorder. The annealing changes quantum interference patterns that decreases the local conductance. Our results show that the effect of the thickness on the destruction of superconductivity is very distinct from those of the composition or the annealing. We point out this material is particularly interesting to disentangle the effect of the parameters driving this quantum phase transition.
Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan
2015-11-09
Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a power- ful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with con- ventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We con- sider seven low- and high-spin model complexes involving chromium, manganese and iron transition metal centers. Our results are in good agreement with experiment.
Gibbs, G V; Spackman, M A; Jayatilaka, D; Rosso, K M; Cox, D F
2006-11-01
For a variety of molecules and earth materials, the theoretical local kinetic energy density, G(r(c)), increases and the local potential energy density, V(r(c)), decreases as the M-O bond lengths (M = first- and second-row metal atoms bonded to O) decrease and the electron density, rho(r(c)), accumulates at the bond critical points, r(c). Despite the claim that the local kinetic energy density per electronic charge, G(r(c))/rho(r(c)), classifies bonded interactions as shared interactions when less than unity and closed-shell when greater, the ratio was found to increase from 0.5 to 2.5 au as the local electronic energy density, H(r(c)) = G(r(c)) + V(r(c)), decreases and becomes progressively more negative. The ratio appears to be a measure of the character of a given M-O bonded interaction, the greater the ratio, the larger the value of rho(r(c)), the smaller the coordination number of the M atom and the more shared the bonded interaction. H(r(c))/rho(r(c)) versus G(r(c))/rho(r(c)) scatter diagrams categorize the M-O bonded interactions into domains with the local electronic energy density per electron charge, H(r(c))/rho(r(c)), tending to decrease as the electronegativity differences for the bonded pairs of atoms decrease. The values of G(r(c)) and V(r(c)), estimated with a gradient-corrected electron gas theory expression and the local virial theorem, are in good agreement with theoretical values, particularly for the bonded interactions involving second-row M atoms. The agreement is poorer for shared C-O and N-O bonded interactions. PMID:17078623
Egorov, Sergei A; Milchev, Andrey; Virnau, Peter; Binder, Kurt
2016-06-14
Semiflexible polymers in solution are studied for a wide range of both contour length L and persistence length lp as a function of monomer concentration under good solvent conditions. Both density-functional theory (DFT) and molecular dynamics (MD) simulation methods are used, and a very good agreement between both techniques is observed for rather stiff polymers. Evidence for a new mechanism of order parameter fluctuations in the nematic phase is presented, namely collective deformations of bundles of wormlike chains twisted around each other, and the typical wavelengths and amplitudes of these modes are estimated. These long wavelength fluctuations cause a reduction of the order parameter in comparison with the DFT prediction. It is also found that DFT becomes unreliable for rather flexible polymers in predicting that the transition from the isotropic (I)-phase to the nematic (N)-phase still exists at very high monomer concentrations (which in reality does not occur). However, under conditions when DFT is accurate, it provides reliable predictions also for the width of the I-N two-phase coexistence region, which are difficult to obtain from MD in spite of the use of very large systems (up to 500 000 monomers) by means of graphics processing units (GPU). For short and not very stiff chains, a pre-transitional chain stretching is found in the isotropic phase near the I-N-transition, not predicted by theories. A comparison with theoretical predictions by Khokhlov-Semenov, Odijk, and Chen reveals that the scaled transition densities are not simply functions of L/lp only, as these theories predict, but depend on d/lp (where d is the chain diameter) as well. Chain properties in the nematically ordered phase are compared to those of chains confined in tubes, and the deflection length concept is tested. Eventually, some consequences for the interpretation of experiments are spelled out. PMID:27249320
NASA Astrophysics Data System (ADS)
Bao, S. S.; Shen, H.
2016-02-01
We study the liquid-gas phase transition of stellar matter with the inclusion of the finite-size effect from surface and Coulomb energies. The equilibrium conditions for two coexisting phases are determined by minimizing the total free energy including the surface and Coulomb contributions, which are different from the Gibbs conditions used in the bulk calculations. The finite-size effect can significantly reduce the region of the liquid-gas mixed phase. The influence of the symmetry energy on the liquid-gas phase transition is investigated with the inclusion of finite-size effects. It is found that the slope of the symmetry energy plays an important role in determining the boundary and properties of the mixed phase.
Vinod, K. Sharma, Shilpam; Sundar, C. S.; Bharathi, A.
2015-06-24
Heat capacity measurements were done on sub-micron sized BaFe{sub 2−x}Ru{sub x}As{sub 2} single crystals using thin film membrane based the AC steady state calorimetry technique. Noticeable thermal hysteresis is observed in the heat capacity of the BaFe{sub 2−x}Ru{sub x}As{sub 2} during cooling and warming cycles, indicating first order nature of the SDW transition.
HAT-P-18b AND HAT-P-19b: TWO LOW-DENSITY SATURN-MASS PLANETS TRANSITING METAL-RICH K STARS
Hartman, J. D.; Bakos, G. A.; Torres, G.; Noyes, R. W.; Latham, D. W.; Buchhave, L. A.; Fueresz, G.; Perumpilly, G.; Beky, B.; Stefanik, R. P.; Sasselov, D. D.; Esquerdo, G. A.; Everett, M.; Csubry, Z.; Sato, B.; Kovacs, G.; Fischer, D. A.; Howard, A. W.; Marcy, G. W.; Johnson, J. A.
2011-01-01
We report the discovery of two new transiting extrasolar planets. HAT-P-18b orbits the V = 12.759 K2 dwarf star GSC 2594-00646, with a period P = 5.508023 {+-} 0.000006 days, transit epoch T{sub c} = 2454715.02174 {+-} 0.00020 (BJD), and transit duration 0.1131 {+-} 0.0009 days. The host star has a mass of 0.77 {+-} 0.03 M{sub sun}, radius of 0.75 {+-} 0.04 R{sub sun}, effective temperature 4803 {+-} 80 K, and metallicity [Fe/H] = +0.10 {+-} 0.08. The planetary companion has a mass of 0.197 {+-} 0.013 M{sub J} and radius of 0.995 {+-} 0.052 R{sub J}, yielding a mean density of 0.25 {+-} 0.04 g cm{sup -3}. HAT-P-19b orbits the V = 12.901 K1 dwarf star GSC 2283-00589, with a period P = 4.008778 {+-} 0.000006 days, transit epoch T{sub c} = 2455091.53417 {+-} 0.00034 (BJD), and transit duration 0.1182 {+-} 0.0014 days. The host star has a mass of 0.84 {+-} 0.04 M{sub sun}, radius of 0.82 {+-} 0.05 R{sub sun}, effective temperature 4990 {+-} 130 K, and metallicity [Fe/H] = +0.23 {+-} 0.08. The planetary companion has a mass of 0.292 {+-} 0.018 M{sub J} and radius of 1.132 {+-} 0.072 R{sub J}, yielding a mean density of 0.25 {+-} 0.04 g cm{sup -3}. The radial velocity residuals for HAT-P-19 exhibit a linear trend in time, which indicates the presence of a third body in the system. Comparing these observations with theoretical models, we find that HAT-P-18b and HAT-P-19b are each consistent with a hydrogen-helium-dominated gas giant planet with negligible core mass. HAT-P-18b and HAT-P-19b join HAT-P-12b and WASP-21b in an emerging group of low-density Saturn-mass planets, with negligible inferred core masses. However, unlike HAT-P-12b and WASP-21b, both HAT-P-18b and HAT-P-19b orbit stars with super-solar metallicity. This calls into question the heretofore suggestive correlation between the inferred core mass and host star metallicity for Saturn-mass planets.
Crespo, V.; Rodrigo, J. G.; Suderow, H.; Vieira, S.; Hinks, D.; Schuller, I. K.; Materials Science Division; Univ. Autonoma de Madrid; Univ. of California at San Diego
2009-01-01
We present local tunneling spectroscopy experiments in the superconducting and ferromagnetic phases of the reentrant superconductor ErRh4B4. The tunneling conductance curves jump from showing normal to superconducting features within a few mK close to the ferromagnetic transition temperature, with a clear hysteretic behavior. Within the ferromagnetic phase, we do not detect any superconducting correlations. Within the superconducting phase we find a peculiar V-shaped density of states at low energies, which is produced by the magnetically modulated phase that coexists with superconductivity just before ferromagnetism sets in.
Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom
2014-05-14
We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (α) of Hartree-Fock exchange ranging from α = 0 to α = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.
Zhu, Siyuan; Ye, Mao; Shirai, Kaito; Taniguchi, Masaki; Ueda, Shigenori; Miura, Yoshio; Shirai, Masafumi; Umetsu, Rie Yamauchi; Kainuma, Ryosuke; Kanomata, Takeshi; Kimura, Akio
2015-09-16
We have unravelled the electronic structure of a class of metamagnetic shape memory alloy Ni2Mn1+x In1-x by combining bulk-sensitive hard x-ray photoelectron spectroscopy and first-principles density-functional calculations. A sharp drop in the Ni 3d e(g) density of states forming a pseudogap in the martensitic phase transition (MPT) for x = 0.36 has been observed near the Fermi level. As a feature of MPT, hysteretic behaviour of this drop has been confirmed in both cooling and warming. This pseudogap is responsible for the giant negative magnetoresistance. The experimental result is well reproduced by the first principle calculation. We have also clarified theoretically that the MPT is linked to a competition of ferromagnetic and anti-ferromagnetic coupling between ordinary and anti-site Mn atoms. PMID:26289060
NASA Astrophysics Data System (ADS)
Chen, H.; Beiersdorfer, P.; Brown, G. V.; Liedahl, D. A.
2001-10-01
The idea of using L-shell iron spectroscopic information as electron density diagnostics is not only of interest for fusion plasmas, where the iron maybe indigenous to the plasma, it also has become very attractive for diagnosing astrophysical plasmas following the availability of high-resolution data measured by current x-ray observatories. Using the Livermore electron beam ion trap EBIT-II, we measured density dependent ndarrow2p line (n=3 to 6) intensities in Fe XXII and Fe XXI. We compared the experimental data with detailed atomic models using the HULLAC code. We present the analysis of these transitions and a discussion of their diagnostic applications to fusion and astrophysical plasmas. This work was performed under the auspices of DOE by UC-LLNL under contract W-7405-Eng-48 and supported by NASA SARA grants to LLNL, GSFC, and Columbia University.
Yi, Ming
2011-08-19
Nematicity, defined as broken rotational symmetry, has recently been observed in competing phases proximate to the superconducting phase in the cuprate high temperature superconductors. Similarly, the new iron-based high temperature superconductors exhibit a tetragonal to orthorhombic structural transition (i.e. a broken C{sub 4} symmetry) that either precedes or is coincident with a collinear spin density wave (SDW) transition in undoped parent compounds, and superconductivity arises when both transitions are suppressed via doping. Evidence for strong in-plane anisotropy in the SDW state in this family of compounds has been reported by neutron scattering, scanning tunneling microscopy, and transport measurements. Here we present an angle resolved photoemission spectroscopy study of detwinned single crystals of a representative family of electron-doped iron-arsenide superconductors, Ba(Fe{sub 1-x}Co{sub x}){sub 2}As{sub 2} in the underdoped region. The crystals were detwinned via application of in-plane uniaxial stress, enabling measurements of single domain electronic structure in the orthorhombic state. At low temperatures, our results clearly demonstrate an in-plane electronic anisotropy characterized by a large energy splitting of two orthogonal bands with dominant d{sub xz} and d{sub yz} character, which is consistent with anisotropy observed by other probes. For compositions x > 0, for which the structural transition (T{sub S}) precedes the magnetic transition (T{sub SDW}), an anisotropic splitting is observed to develop above T{sub SDW}, indicating that it is specifically associated with T{sub S}. For unstressed crystals, the band splitting is observed close to T{sub S}, whereas for stressed crystals the splitting is observed to considerably higher temperatures, revealing the presence of a surprisingly large in-plane nematic susceptibility in the electronic structure.
Bao, Junwei Lucas; Truhlar, Donald G
2016-04-21
The growth of anionic silicon hydride clusters is a critically important process in nanodusty plasmas. In the current study, we focus on the formation of homologs of silylene (Sin+1H2n+2(-), n = 3, 4) and silyl (SinH2n+1(-), n = 4, 5) anions via anion-neutral reaction pathways. Species like silyl or silylene anions and their related elementary reactions, which are involved in the formation of silicon hydride clusters, were not used in developing exchange-correlation (xc) density functionals (i.e., they were not included in the training set of semiempirical density functionals); therefore, we explored the accuracy of various widely used xc density functionals based on reaction energies and barrier heights. Among the 21 density functionals we tested, M06-2X has the best performance for a hybrid functional, and MN15-L has the best performance for a local functional. Thermal rate constants of the elementary reactions involved in the reaction mechanism are calculated using M06-2X and multistructural canonical variational transition state theory with the small-curvature tunneling approximation (MS-CVT/SCT). The pressure dependence of unimolecular isomerization reactions is treated with system-specific quantum RRK theory (SS-QRRK) and the Lindemann-Hinshelwood mechanism. PMID:27009479
NASA Astrophysics Data System (ADS)
Cai, Weihua; Lai, Ting; Lai, Jianwei; Xie, Haoting; Ouyang, Liuzhang; Ye, Jianshan; Yu, Chengzhong
2016-06-01
Fiber shaped supercapacitors are promising candidates for wearable electronics because they are flexible and light-weight. However, a critical challenge of the widespread application of these energy storage devices is their low cell voltages and low energy densities, resulting in limited run-time of the electronics. Here, we demonstrate a 1.5 V high cell voltage and high volumetric energy density asymmetric fiber supercapacitor in aqueous electrolyte. The lightweight (0.24 g cm‑3), highly conductive (39 S cm‑1), and mechanically robust (221 MPa) graphene fibers were firstly fabricated and then coated by NiCo2S4 nanoparticles (GF/NiCo2S4) via the solvothermal deposition method. The GF/NiCo2S4 display high volumetric capacitance up to 388 F cm‑3 at 2 mV s‑1 in a three-electrode cell and 300 F cm‑3 at 175.7 mA cm‑3 (568 mF cm‑2 at 0.5 mA cm‑2) in a two-electrode cell. The electrochemical characterizations show 1000% higher capacitance of the GF/NiCo2S4 as compared to that of neat graphene fibers. The fabricated device achieves high energy density up to 12.3 mWh cm‑3 with a maximum power density of 1600 mW cm‑3, outperforming the thin-film lithium battery. Therefore, these supercapacitors are promising for the next generation flexible and wearable electronic devices.
Cai, Weihua; Lai, Ting; Lai, Jianwei; Xie, Haoting; Ouyang, Liuzhang; Ye, Jianshan; Yu, Chengzhong
2016-01-01
Fiber shaped supercapacitors are promising candidates for wearable electronics because they are flexible and light-weight. However, a critical challenge of the widespread application of these energy storage devices is their low cell voltages and low energy densities, resulting in limited run-time of the electronics. Here, we demonstrate a 1.5 V high cell voltage and high volumetric energy density asymmetric fiber supercapacitor in aqueous electrolyte. The lightweight (0.24 g cm−3), highly conductive (39 S cm−1), and mechanically robust (221 MPa) graphene fibers were firstly fabricated and then coated by NiCo2S4 nanoparticles (GF/NiCo2S4) via the solvothermal deposition method. The GF/NiCo2S4 display high volumetric capacitance up to 388 F cm−3 at 2 mV s−1 in a three-electrode cell and 300 F cm−3 at 175.7 mA cm−3 (568 mF cm−2 at 0.5 mA cm−2) in a two-electrode cell. The electrochemical characterizations show 1000% higher capacitance of the GF/NiCo2S4 as compared to that of neat graphene fibers. The fabricated device achieves high energy density up to 12.3 mWh cm−3 with a maximum power density of 1600 mW cm−3, outperforming the thin-film lithium battery. Therefore, these supercapacitors are promising for the next generation flexible and wearable electronic devices. PMID:27248510
Cai, Weihua; Lai, Ting; Lai, Jianwei; Xie, Haoting; Ouyang, Liuzhang; Ye, Jianshan; Yu, Chengzhong
2016-01-01
Fiber shaped supercapacitors are promising candidates for wearable electronics because they are flexible and light-weight. However, a critical challenge of the widespread application of these energy storage devices is their low cell voltages and low energy densities, resulting in limited run-time of the electronics. Here, we demonstrate a 1.5 V high cell voltage and high volumetric energy density asymmetric fiber supercapacitor in aqueous electrolyte. The lightweight (0.24 g cm(-3)), highly conductive (39 S cm(-1)), and mechanically robust (221 MPa) graphene fibers were firstly fabricated and then coated by NiCo2S4 nanoparticles (GF/NiCo2S4) via the solvothermal deposition method. The GF/NiCo2S4 display high volumetric capacitance up to 388 F cm(-3) at 2 mV s(-1) in a three-electrode cell and 300 F cm(-3) at 175.7 mA cm(-3) (568 mF cm(-2) at 0.5 mA cm(-2)) in a two-electrode cell. The electrochemical characterizations show 1000% higher capacitance of the GF/NiCo2S4 as compared to that of neat graphene fibers. The fabricated device achieves high energy density up to 12.3 mWh cm(-3) with a maximum power density of 1600 mW cm(-3), outperforming the thin-film lithium battery. Therefore, these supercapacitors are promising for the next generation flexible and wearable electronic devices. PMID:27248510
NASA Astrophysics Data System (ADS)
Deleuil, M.; Bonomo, A. S.; Ferraz-Mello, S.; Erikson, A.; Bouchy, F.; Havel, M.; Aigrain, S.; Almenara, J.-M.; Alonso, R.; Auvergne, M.; Baglin, A.; Barge, P.; Bordé, P.; Bruntt, H.; Cabrera, J.; Carpano, S.; Cavarroc, C.; Csizmadia, Sz.; Damiani, C.; Deeg, H. J.; Dvorak, R.; Fridlund, M.; Hébrard, G.; Gandolfi, D.; Gillon, M.; Guenther, E.; Guillot, T.; Hatzes, A.; Jorda, L.; Léger, A.; Lammer, H.; Mazeh, T.; Moutou, C.; Ollivier, M.; Ofir, A.; Parviainen, H.; Queloz, D.; Rauer, H.; Rodríguez, A.; Rouan, D.; Santerne, A.; Schneider, J.; Tal-Or, L.; Tingley, B.; Weingrill, J.; Wuchterl, G.
2012-02-01
We report the discovery by the CoRoT space mission of a new giant planet, CoRoT-20b. The planet has a mass of 4.24 ± 0.23 MJup and a radius of 0.84 ± 0.04 RJup. With a mean density of 8.87 ± 1.10 g cm-3, it is among the most compact planets known so far. Evolutionary models for the planet suggest a mass of heavy elements of the order of 800 M⊕ if embedded in a central core, requiring a revision either of the planet formation models or both planet evolution and structure models. We note however that smaller amounts of heavy elements are expected by more realistic models in which they are mixed throughout the envelope. The planet orbits a G-type star with an orbital period of 9.24 days and an eccentricity of 0.56.The star's projected rotational velocity is vsini = 4.5 ± 1.0 km s-1, corresponding to a spin period of 11.5 ± 3.1 days if its axis of rotation is perpendicular to the orbital plane. In the framework of Darwinian theories and neglecting stellar magnetic breaking, we calculate the tidal evolution of the system and show that CoRoT-20b is presently one of the very few Darwin-stable planets that is evolving toward a triple synchronous state with equality of the orbital, planetary and stellar spin periods. The CoRoT space mission, launched on December 27th 2006, has been developed and is operated by CNES, with the contribution of Austria, Belgium, Brazil, ESA (RSSD and Science Programme), Germany, and Spain.
NASA Astrophysics Data System (ADS)
Zobač, Vladimír; Lewis, James P.; Abad, Enrique; Mendieta-Moreno, Jesús I.; Hapala, Prokop; Jelínek, Pavel; Ortega, José
2015-05-01
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Firstly, to properly simulate photo-induced reactions the potential energy surfaces corresponding to excited states must be appropriately accessed; secondly, understanding the mechanisms of these processes requires the exploration of complex configurational spaces and the localization of conical intersections; finally, photo-induced reactions are probability events, that require the simulation of hundreds of trajectories to obtain the statistical information for the analysis of the reaction profiles. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code FIREBALL, suitable for the computational study of these problems. As an example of the application of this approach, we also report results on the [2 + 2] cycloaddition of ethylene with maleic anhydride and on the [2 + 2] photo-induced polymerization reaction of two C60 molecules. We identify different deactivation channels of the initial electron excitation, depending on the time of the electronic transition from LUMO to HOMO, and the character of the HOMO after the transition.
Nakata, Ayako; Tsuneda, Takao; Hirao, Kimihiko
2011-12-14
A long-range corrected (LC) time-dependent density functional theory (TDDFT) incorporating relativistic effects with spin-orbit couplings is presented. The relativistic effects are based on the two-component zeroth-order regular approximation Hamiltonian. Before calculating the electronic excitations, we calculated the ionization potentials (IPs) of alkaline metal, alkaline-earth metal, group 12 transition metal, and rare gas atoms as the minus orbital (spinor) energies on the basis of Koopmans' theorem. We found that both long-range exchange and spin-orbit coupling effects are required to obtain Koopmans' IPs, i.e., the orbital (spinor) energies, quantitatively in DFT calculations even for first-row transition metals and systems containing large short-range exchange effects. We then calculated the valence excitations of group 12 transition metal atoms and the Rydberg excitations of rare gas atoms using spin-orbit relativistic LC-TDDFT. We found that the long-range exchange and spin-orbit coupling effects significantly contribute to the electronic spectra of even light atoms if the atoms have low-lying excitations between orbital spinors of quite different electron distributions.
Zobač, Vladimír; Lewis, James P; Abad, Enrique; Mendieta-Moreno, Jesús I; Hapala, Prokop; Jelínek, Pavel; Ortega, José
2015-05-01
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Firstly, to properly simulate photo-induced reactions the potential energy surfaces corresponding to excited states must be appropriately accessed; secondly, understanding the mechanisms of these processes requires the exploration of complex configurational spaces and the localization of conical intersections; finally, photo-induced reactions are probability events, that require the simulation of hundreds of trajectories to obtain the statistical information for the analysis of the reaction profiles. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code FIREBALL, suitable for the computational study of these problems. As an example of the application of this approach, we also report results on the [2 + 2] cycloaddition of ethylene with maleic anhydride and on the [2 + 2] photo-induced polymerization reaction of two C60 molecules. We identify different deactivation channels of the initial electron excitation, depending on the time of the electronic transition from LUMO to HOMO, and the character of the HOMO after the transition. PMID:25791682
2015-01-01
Insights into the growth of high edge density carbon nanostructures were achieved by a systematic parametric study of plasma-enhanced chemical vapor deposition (PECVD). Such structures are important for electrode performance in a variety of applications such as supercapacitors, neural stimulation, and electrocatalysis. A morphological trend was observed as a function of temperature whereby graphenated carbon nanotubes (g-CNTs) emerged as an intermediate structure between carbon nanotubes (CNTs) at lower temperatures and vertically oriented carbon nanosheets (CNS), composed of few-layered graphene, at higher temperatures. This is the first time that three distinct morphologies and dimensionalities of carbon nanostructures (i.e., 1D CNTs, 2D CNSs, and 3D g-CNTs) have been synthesized in the same reaction chamber by varying only a single parameter (temperature). A design of experiments (DOE) approach was utilized to understand the range of growth permitted in a microwave PECVD reactor, with a focus on identifying graphenated carbon nanotube growth within the process space. Factors studied in the experimental design included temperature, gas ratio, catalyst thickness, pretreatment time, and deposition time. This procedure facilitates predicting and modeling high edge density carbon nanostructure characteristics under a complete range of growth conditions that yields various morphologies of nanoscale carbon. Aside from the morphological trends influenced by temperature, a relationship between deposition temperature and specific capacitance emerged from the DOE study. Transmission electron microscopy was also used to understand the morphology and microstructure of the various high edge density structures. From these results, a new graphene foliate formation mechanism is proposed for synthesis of g-CNTs in a single deposition process. PMID:25089165
Ubnoske, Stephen M; Raut, Akshay S; Brown, Billyde; Parker, Charles B; Stoner, Brian R; Glass, Jeffrey T
2014-07-24
Insights into the growth of high edge density carbon nanostructures were achieved by a systematic parametric study of plasma-enhanced chemical vapor deposition (PECVD). Such structures are important for electrode performance in a variety of applications such as supercapacitors, neural stimulation, and electrocatalysis. A morphological trend was observed as a function of temperature whereby graphenated carbon nanotubes (g-CNTs) emerged as an intermediate structure between carbon nanotubes (CNTs) at lower temperatures and vertically oriented carbon nanosheets (CNS), composed of few-layered graphene, at higher temperatures. This is the first time that three distinct morphologies and dimensionalities of carbon nanostructures (i.e., 1D CNTs, 2D CNSs, and 3D g-CNTs) have been synthesized in the same reaction chamber by varying only a single parameter (temperature). A design of experiments (DOE) approach was utilized to understand the range of growth permitted in a microwave PECVD reactor, with a focus on identifying graphenated carbon nanotube growth within the process space. Factors studied in the experimental design included temperature, gas ratio, catalyst thickness, pretreatment time, and deposition time. This procedure facilitates predicting and modeling high edge density carbon nanostructure characteristics under a complete range of growth conditions that yields various morphologies of nanoscale carbon. Aside from the morphological trends influenced by temperature, a relationship between deposition temperature and specific capacitance emerged from the DOE study. Transmission electron microscopy was also used to understand the morphology and microstructure of the various high edge density structures. From these results, a new graphene foliate formation mechanism is proposed for synthesis of g-CNTs in a single deposition process. PMID:25089165
NASA Astrophysics Data System (ADS)
Lin, Wei-Ting; Lai, Ching-Yau; Chang, Chi-Chung; Chen, Yih-Yuh; Tsai, Jih-Chiang; Inst. of Physics, Academia Sinica Collaboration; Dept. of Physics, Nat'l Taiwan University Collaboration
2011-11-01
We study experimentally an oil-water interface maintained in a cylindrical container with its upper boundary rotating at constant speeds. The interface exhibits intriguing morphology as the rotation speeds up, making transitions from a smooth hump that presumably compensates the centrifugal-force induced pressure dip, to more fascinating geometries such as a spinning flap top (a plateau) or a mound with distinct spatial steps. The available scenarios can be controlled by varying the depths of two fluids as well. Increasing the rotation rates also tends to induce wavy patterns that break the axial symmetry of those base shapes, while a violent collapse of the oil-water interface occurs at sufficiently fast rotations. We attempt to give partial explanations for the different scenarios. Supported by Academia Sinica and NSC, Taiwan.
HAT-P-12b: A LOW-DENSITY SUB-SATURN MASS PLANET TRANSITING A METAL-POOR K DWARF
Hartman, J. D.; Bakos, G. A.; Torres, G.; Noyes, R. W.; Pal, A.; Latham, D. W.; Sipocz, B.; Esquerdo, G. A.; Sasselov, D. D.; Kovacs, Gabor; Stefanik, R. P.; Fernandez, J. M.; Kovacs, Geza; Fischer, D. A.; Johnson, J. A.; Marcy, G. W.; Howard, A. W.; Butler, R. P.; Lazar, J.; Papp, I.
2009-11-20
We report on the discovery of HAT-P-12b, a transiting extrasolar planet orbiting the moderately bright V approx 12.8 K4 dwarf GSC 03033 - 00706, with a period P = 3.2130598 +- 0.0000021 d, transit epoch T{sub c} = 2454419.19556 +- 0.00020 (BJD), and transit duration 0.0974 +- 0.0006 d. The host star has a mass of 0.73 +- 0.02 M{sub sun}, radius of 0.70{sup +0.02}{sub -0.01} R{sub sun}, effective temperature 4650 +- 60 K, and metallicity [Fe/H] = -0.29 +- 0.05. We find a slight correlation between the observed spectral line bisector spans and the radial velocity, so we consider, and rule out, various blend configurations including a blend with a background eclipsing binary, and hierarchical triple systems where the eclipsing body is a star or a planet. We conclude that a model consisting of a single star with a transiting planet best fits the observations, and show that a likely explanation for the apparent correlation is contamination from scattered moonlight. Based on this model, the planetary companion has a mass of 0.211 +- 0.012 M{sub J} and radius of 0.959{sup +0.029}{sub -0.021} R{sub J} yielding a mean density of 0.295 +- 0.025 g cm{sup -3}. Comparing these observations with recent theoretical models, we find that HAT-P-12b is consistent with a approx1-4.5 Gyr, mildly irradiated, H/He-dominated planet with a core mass M{sub C} approx< 10 M {sub +}. HAT-P-12b is thus the least massive H/He-dominated gas giant planet found to date. This record was previously held by Saturn.
2012-01-01
Background Oxygen-base (O-base) oxidation in protein backbone is important in the protein backbone fragmentation due to the attack from reactive oxygen species (ROS). In this study, an alanine peptide was used model system to investigate this O-base oxidation by employing density functional theory (DFT) calculations combining with continuum solvent model. Detailed reaction steps were analyzed along with their reaction rate constants. Results Most of the O-base oxidation reactions for this alanine peptide are exothermic except for the bond-breakage of the Cα-N bond to form hydroperoxy alanine radical. Among the reactions investigated in this study, the activated energy of OH α-H abstraction is the lowest one, while the generation of alkylperoxy peptide radical must overcome the highest energy barrier. The aqueous situation facilitates the oxidation reactions to generate hydroxyl alanine peptide derivatives except for the fragmentations of alkoxyl alanine peptide radical. The Cα-Cβ bond of the alkoxyl alanine peptide radical is more labile than the peptide bond. Conclusion the rate-determining step of oxidation in protein backbone is the generation of hydroperoxy peptide radical via the reaction of alkylperoxy peptide radical with HO2. The stabilities of alkylperoxy peptide radical and complex of alkylperoxy peptide radical with HO2 are crucial in this O-base oxidation reaction. PMID:22524792
NASA Astrophysics Data System (ADS)
Ruggieri, M.; Peng, G. X.
2016-05-01
In this article, we study spontaneous chiral symmetry breaking for quark matter in the background of static and homogeneous parallel electric field E and magnetic field B . We use a Nambu-Jona-Lasinio model with a local kernel interaction to compute the relevant quantities to describe chiral symmetry breaking at a finite temperature for a wide range of E and B . We study the effect of this background on the inverse catalysis of chiral symmetry breaking for E and B of the same order of magnitude. We then focus on the effect of the equilibration of chiral density n5 , produced dynamically by an axial anomaly on the critical temperature. The equilibration of n5 , a consequence of chirality-flipping processes in the thermal bath, allows for the introduction of the chiral chemical potential μ5, which is computed self-consistently as a function of the temperature and field strength by coupling the number equation to the gap equation and solving the two within an expansion in E /T2 , B /T2 , and μ52/T2 . We find that even if chirality is produced and equilibrates within a relaxation time τM , it does not change drastically the thermodynamics, with particular reference to the inverse catalysis induced by the external fields, as long as the average μ5 at equilibrium is not too large.
Wang, Jiaqi; Liu, Lily; Wilson, Angela K
2016-02-11
The catalytic degradation of lignin is of considerable interest because the depolymerization of lignin to small molecules is the initial step for the conversion of lignin to biofuels and other useful chemicals. Because of the complex structure of lignin, methoxyethane was used in this study as a representative model of the most common linkage within lignin, the β-O-4 linkage. The completely renormalized coupled cluster with singles, doubles, and perturbative triples [CR-CCSD(T)] method was used to calculate the energetics of the C-O bond cleavage in methoxyethane by late 3d, 4d, and 5d transition metal atoms and to evaluate the performance of a set of density functionals (BLYP, B97D, TPSS, M06L, B3LYP, PBE0, M06, TPSSh, and B2PLYP) in predicting the reaction energetics. PMID:26735613
NASA Astrophysics Data System (ADS)
Odkhuu, D.; Rhim, S. H.; Park, N.; Hong, S. C.
2013-11-01
Significant enhancement of the magnetocrystalline anisotropy (MCA) of an Fe(001) surface capped by 4d and 5d transition metal monolayers is presented in this study using first principles density functional calculations. In particular, an extremely large perpendicular MCA of +10 meV/Ir was found in Ir-capped Fe(001), which originates not from the Fe but from the large spin-orbit coupling of the Ir atoms. From the spin-channel decomposition of the MCA matrix and electronic structure analyses, we find that strong 3d-5d band hybridization in the minority spin state is responsible for the sign changes of the MCA from parallel to perpendicular.
NASA Astrophysics Data System (ADS)
Zong, Jing; Wang, Qiang
2013-03-01
How fluctuations change the order-disorder transition (ODT) of symmetric diblock copolymers (DBC) is a classic yet unsolved problem in polymer physics.[1] Taking a model system of discrete Gaussian chains interacting with soft, finite-range repulsions as commonly used in dissipative-particle dynamics simulations we formulate a density-functional theory (DFT) based on the polymer integral equation theories,[2] which includes the system fluctuations and correlations neglected by the mean-field theory (i.e., the widely applied self-consistent field theory) and can be reduced to the latter under the mean-spherical approximation. We then unambiguously reveal the fluctuation/correlation effects on the ODT of symmetric DBC by direct comparisons among the mean-field theory, DFT, and fast off-lattice Monte Carlo simulations,[3] all using exactly the same model system (Hamiltonian) and thus without any parameter-fitting.
NASA Astrophysics Data System (ADS)
Shirayama, Masaki; Kadowaki, Hideyuki; Miyadera, Tetsuhiko; Sugita, Takeshi; Tamakoshi, Masato; Kato, Masato; Fujiseki, Takemasa; Murata, Daisuke; Hara, Shota; Murakami, Takurou N.; Fujimoto, Shohei; Chikamatsu, Masayuki; Fujiwara, Hiroyuki
2016-01-01
Light-induced photocarrier generation is an essential process in all solar cells, including organic-inorganic hybrid (CH3NH3PbI3 ) solar cells, which exhibit a high short-circuit current density (Jsc ) of approximately 20 mA /cm2 . Although the high Jsc observed in the hybrid solar cells relies on strong electron-photon interaction, the optical transitions in the perovskite material remain unclear. Here, we report artifact-free CH3NH3PbI3 optical constants extracted from ultrasmooth perovskite layers without air exposure and assign all of the optical transitions in the visible and ultraviolet region unambiguously, based on density-functional theory (DFT) analysis that assumes a simple pseudocubic crystal structure. From the self-consistent spectroscopic ellipsometry analysis of the ultrasmooth CH3NH3PbI3 layers, we find that the absorption coefficients of CH3NH3PbI3 (α =3.8 ×104 cm-1 at 2.0 eV) are comparable to those of CuInGaSe2 and CdTe, and high α values reported in earlier studies are overestimated seriously by the extensive surface roughness of CH3NH3PbI3 layers. The polarization-dependent DFT calculations show that CH3NH3 + interacts strongly with the PbI3 - cage, modifying the CH3NH3PbI3 dielectric function in the visible region rather significantly. In particular, the transition matrix element of CH3NH3PbI3 varies, depending on the position of CH3NH3 + within the Pb—I network. When the effect of CH3NH3 + on the optical transition is eliminated in the DFT calculation, the CH3NH3PbI3 dielectric function deduced from DFT shows an excellent agreement with the experimental result. As a result, distinct optical transitions observed at E0(Eg)=1.61 eV , E1=2.53 eV , and E2=3.24 eV in CH3NH3PbI3 are attributed to the direct semiconductor-type transitions at the R , M , and X points in the pseudocubic Brillouin zone, respectively. We further perform the quantum efficiency (QE) analysis for a standard hybrid-perovskite solar cell incorporating a mesoporous TiO2
Li, Y.; Noh, D.; Gallois, B. ); Tompa, G.S.; Norris, P.E.; Zawadzki, P.A. )
1990-10-01
A technique for the determination of the critical current of superconducting thin films by a current-dependent ac susceptibility measurement has been developed. This method has been used to characterize superconducting YBa{sub 2}Cu{sub 3}O{sub 7{minus}{ital x}} films grown {ital in situ} at 1073 K by metalorganic chemical vapor deposition. Two superconducting phases with transition temperatures of 91 and 84 K have been detected by the measurement of ac susceptibility as a function of temperature even though the variation of resistance with temperature indicated a sharp transition. The critical current densities of the two superconducting phases have been determined from the variations of ac susceptibility with current at constant temperature and found to be equal to 1.14{times}10{sup 4} A/cm{sup 2} and 3.6{times}10{sup 3} A/cm{sup 2} at 75 K. The advantages of the technique in comparison to current methods of measurement of critical current are discussed.
Singh, Priya; Sarkar, Subir K.; Bandyopadhyay, Pradipta
2014-07-07
We present the results of a high-statistics equilibrium study of the folding/unfolding transition for the 20-residue mini-protein Trp-cage (TC5b) in water. The ECEPP/3 force field is used and the interaction with water is treated by a solvent-accessible surface area method. A Wang-Landau type simulation is used to calculate the density of states and the conditional probabilities for the various values of the radius of gyration and the number of native contacts at fixed values of energy—along with a systematic check on their convergence. All thermodynamic quantities of interest are calculated from this information. The folding-unfolding transition corresponds to a peak in the temperature dependence of the computed specific heat. This is corroborated further by the structural signatures of folding in the distributions for radius of gyration and the number of native contacts as a function of temperature. The potentials of mean force are also calculated for these variables, both separately and jointly. A local free energy minimum, in addition to the global minimum, is found in a temperature range substantially below the folding temperature. The free energy at this second minimum is approximately 5 k{sub B}T higher than the value at the global minimum.
Ramanantoanina, Harry; Urland, Werner; Cimpoesu, Fanica; Daul, Claude
2013-09-01
Herein we present a Ligand Field Density Functional Theory (LFDFT) based methodology for the analysis of the 4f(n)→ 4f(n-1)5d(1) transitions in rare earth compounds and apply it for the characterization of the 4f(2)→ 4f(1)5d(1) transitions in the quantum cutter Cs2KYF6:Pr(3+) with the elpasolite structure type. The methodological advances are relevant for the analysis and prospection of materials acting as phosphors in light-emitting diodes. The positions of the zero-phonon energy corresponding to the states of the electron configurations 4f(2) and 4f(1)5d(1) are calculated, where the praseodymium ion may occupy either the Cs(+)-, K(+)- or the Y(3+)-site, and are compared with available experimental data. The theoretical results show that the occupation of the three undistorted sites allows a quantum-cutting process. However size effects due to the difference between the ionic radii of Pr(3+) and K(+) as well as Cs(+) lead to the distortion of the K(+)- and the Cs(+)-site, which finally exclude these sites for quantum-cutting. A detailed discussion about the origin of this distortion is also described. PMID:23846586
NASA Astrophysics Data System (ADS)
Singh, Priya; Sarkar, Subir K.; Bandyopadhyay, Pradipta
2014-07-01
We present the results of a high-statistics equilibrium study of the folding/unfolding transition for the 20-residue mini-protein Trp-cage (TC5b) in water. The ECEPP/3 force field is used and the interaction with water is treated by a solvent-accessible surface area method. A Wang-Landau type simulation is used to calculate the density of states and the conditional probabilities for the various values of the radius of gyration and the number of native contacts at fixed values of energy—along with a systematic check on their convergence. All thermodynamic quantities of interest are calculated from this information. The folding-unfolding transition corresponds to a peak in the temperature dependence of the computed specific heat. This is corroborated further by the structural signatures of folding in the distributions for radius of gyration and the number of native contacts as a function of temperature. The potentials of mean force are also calculated for these variables, both separately and jointly. A local free energy minimum, in addition to the global minimum, is found in a temperature range substantially below the folding temperature. The free energy at this second minimum is approximately 5 kBT higher than the value at the global minimum.
Ziegler, Tom; Seth, Michael; Krykunov, Mykhaylo; Autschbach, Jochen; Wang, Fan
2009-04-21
It is shown that it is possible to derive the basic eigenvalue equation of adiabatic time-dependent density functional theory within the Tamm-Dancoff approximation (TD-DFT/TD) from a variational principle. The variational principle is applied to the regular Kohn-Sham formulation of DFT energy expression for a single Slater determinant and leads to the same energy spectrum as TD-DFT/TD. It is further shown that this variational approach affords the same electric and magnetic transition moments as TD-DFT/TD. The variational scheme can also be applied without the Tamm-Dancoff approximation. Practical implementations of TD-DFT are limited to second order response theory which introduces errors in transition energies for charge transfer and Rydberg excitations. It is indicated that higher order terms can be incorporated into the variational approach. It is also discussed how the current variational method is related to traditional DFT schemes based on variational principles such as DeltaSCF-DFT, and how they can be combined. PMID:19388731
Sesé, Luis M; Bailey, Lorna E
2007-04-28
The structural features of the quantum hard-sphere system in the region of the fluid-face-centered-cubic-solid transition, for reduced number densities 0.45
Phung, Quan Manh; Wouters, Sebastian; Pierloot, Kristine
2016-09-13
The complete active space second order perturbation theory (CASPT2) can be extended to larger active spaces by using the density matrix renormalization group (DMRG) as solver. Two variants are commonly used: the costly DMRG-CASPT2 with exact 4-particle reduced density matrix (4-RDM) and the cheaper DMRG-cu(4)-CASPT2 in which the 4-cumulant is discarded. To assess the accuracy and limitations of the latter variant DMRG-cu(4)-CASPT2 we study the spin state energetics of iron porphyrin Fe(P) and its model compound FeL2, a model for the active center of NiFe hydrogenase, and manganese-oxo porphyrin MnO(P)(+); a series of excited states of chromium hexacarbonyl Cr(CO)6; and the interconversion of two Cu2O2(2+) isomers. Our results clearly show that PT2 on top of DMRG is essential in order to obtain quantitative results for transition metal complexes. Good results were obtained with DMRG-cu(4)-CASPT2 as compared to full CASPT2 and DMRG-CASPT2 in calculations with small- and medium-sized active spaces. In calculations with large-sized active spaces (∼30 active orbitals), the performance of DMRG-cu(4)-CASPT2 is less impressive due to the errors originating from both the finite number of renormalized states m and the 4-RDM approximation. PMID:27547847
Basu, Banasri; Bandyopadhyay, Pratul; Majumdar, Priyadarshi
2011-03-15
We have studied quantum phase transition induced by a quench in different one-dimensional spin systems. Our analysis is based on the dynamical mechanism which envisages nonadiabaticity in the vicinity of the critical point. This causes spin fluctuation which leads to the random fluctuation of the Berry phase factor acquired by a spin state when the ground state of the system evolves in a closed path. The two-point correlation of this phase factor is associated with the probability of the formation of defects. In this framework, we have estimated the density of defects produced in several one-dimensional spin chains. At the critical region, the entanglement entropy of a block of L spins with the rest of the system is also estimated which is found to increase logarithmically with L. The dependence on the quench time puts a constraint on the block size L. It is also pointed out that the Lipkin-Meshkov-Glick model in point-splitting regularized form appears as a combination of the XXX model and Ising model with magnetic field in the negative z axis. This unveils the underlying conformal symmetry at criticality which is lost in the sharp point limit. Our analysis shows that the density of defects as well as the scaling behavior of the entanglement entropy follows a universal behavior in all these systems.
Jung, Jae Won; Kim, Jong Oh; Yeo, Inhwan Jason; Cho, Young-Bin; Kim, Sun Mo; DiBiase, Steven
2012-12-15
Purpose: Fast and accurate transit portal dosimetry was investigated by developing a density-scaled layer model of electronic portal imaging device (EPID) and applying it to a clinical environment. Methods: The model was developed for fast Monte Carlo dose calculation. The model was validated through comparison with measurements of dose on EPID using first open beams of varying field sizes under a 20-cm-thick flat phantom. After this basic validation, the model was further tested by applying it to transit dosimetry and dose reconstruction that employed our predetermined dose-response-based algorithm developed earlier. The application employed clinical intensity-modulated beams irradiated on a Rando phantom. The clinical beams were obtained through planning on pelvic regions of the Rando phantom simulating prostate and large pelvis intensity modulated radiation therapy. To enhance agreement between calculations and measurements of dose near penumbral regions, convolution conversion of acquired EPID images was alternatively used. In addition, thickness-dependent image-to-dose calibration factors were generated through measurements of image and calculations of dose in EPID through flat phantoms of various thicknesses. The factors were used to convert acquired images in EPID into dose. Results: For open beam measurements, the model showed agreement with measurements in dose difference better than 2% across open fields. For tests with a Rando phantom, the transit dosimetry measurements were compared with forwardly calculated doses in EPID showing gamma pass rates between 90.8% and 98.8% given 4.5 mm distance-to-agreement (DTA) and 3% dose difference (DD) for all individual beams tried in this study. The reconstructed dose in the phantom was compared with forwardly calculated doses showing pass rates between 93.3% and 100% in isocentric perpendicular planes to the beam direction given 3 mm DTA and 3% DD for all beams. On isocentric axial planes, the pass rates varied
NASA Astrophysics Data System (ADS)
Shirakawa, Tomonori; Yunoki, Seiji
2016-05-01
The density matrix renormalization group method is introduced in energy space to study Anderson impurity models. The method allows for calculations in the thermodynamic limit and is advantageous for studying not only the dynamical properties, but also the quantum entanglement of the ground state at the vicinity of an impurity quantum phase transition. This method is applied to obtain numerically exactly the ground-state phase diagram of the single-impurity Anderson model on the honeycomb lattice at half-filling. The calculation of local static quantities shows that the phase diagram contains two distinct phases, the local moment (LM) phase and the asymmetric strong coupling (ASC) phase, but no Kondo screening phase. These results are supported by the local spin and charge excitation spectra, which exhibit qualitatively different behavior in these two phases and also reveal the existence of the valence fluctuating point at the phase boundary. For comparison, we also study the low-energy effective pseudogap Anderson model using the method introduced here. Although the high-energy excitations are obviously different, we find that the ground-state phase diagram and the asymptotically low-energy excitations are in good quantitative agreement with those for the single-impurity Anderson model on the honeycomb lattice, thus providing a quantitative justification for the previous studies based on low-energy approximate approaches. Furthermore, we find that the lowest entanglement level is doubly degenerate for the LM phase, whereas it is singlet for the ASC phase and is accidentally threefold degenerate at the valence fluctuating point. This should be contrasted with the degeneracy of the energy spectrum because the ground state is found to be always singlet. Our results therefore clearly demonstrate that the low-lying entanglement spectrum can be used to determine with high accuracy the phase boundary of the impurity quantum phase transition.