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Sample records for high-pressure lattice dynamic

  1. Lattice dynamics of fcc helium at high pressure

    International Nuclear Information System (INIS)

    Eckert, J.; Thomlinson, W.; Shirane, G.

    1977-01-01

    The neutron-inelastic-scattering technique was used to measure the phonon dispersion relations in a high-density crystal of fcc He at 38 K. The crystal was grown at a pressure of 4.93 kbar and a temperature of 38.5 K in a high-pressure sample holder. Its lattice parameter was determined to be 3.915 +- 0.002 A, equivalent to a molar volume of 9.03 cm 3 /mol. The measured dispersion curves were found to be in good agreement with a recent calculation by Goldman using the first-order self-consistent phonon theory without short-range correlation functions. The strong anharmonic effects observed in earlier measurements on the crystals of 21 cm 3 /mol were found to be much less prominent in this He crystal. The magnitude of the multiphonon interference effects on the one-phonon intensities is shown to be less than half of that observed in the low-density crystals. Thermodynamic analysis of the data yielded THETA/sup M//sub D/ = 154 K which indicates that the ratio of mean amplitude of vibration to the nearest-neighbor distance is 8.6%, as opposed to nearly 30% for the lowest-density He crystals. The dependence of the phonon energies on volume is discussed with reference to the earlier work of Traylor et al. on an fcc crystal at 11.7 cm 3 /mol. Limited measurements were also made at 22 K to determine the temperature dependence of the phonon energies. Unusually large isochoric temperature shifts of as much as 15% for some phonons close to the zone center were found over the range of 22--38 K

  2. Lattice dynamics, elasticity and magnetic abnormality in ordered crystalline alloys Fe3Pt at high pressures

    Science.gov (United States)

    Cheng, Tai-min; Yu, Guo-Liang; Su, Yong; Ge, Chong-Yuan; Zhang, Xin-Xin; Zhu, Lin; Li, Lin

    2018-05-01

    The ordered crystalline Invar alloy Fe3Pt is in a special magnetic critical state, under which the lattice dynamic stability of the system is extremely sensitive to external pressures. We studied the pressure dependence of enthalpy and magnetism of Fe3Pt in different crystalline alloys by using the first-principles projector augmented-wave method based on the density functional theory. Results show that the P4/mbm structure is the ground state structure and is more stable relative to other structures at pressures below 18.54 GPa. The total magnetic moments of L12, I4/mmm and DO22 structures decrease rapidly with pressure and oscillate near the ferromagnetic collapse critical pressure. At the pressure of 43 GPa, the ferrimagnetic property in DO22 structure becomes apparently strengthened and its volume increases rapidly. The lattice dynamics calculation for L12 structures at high pressures shows that the spontaneous magnetization of the system in ferromagnetic states induces the softening of the transverse acoustic phonon TA1 (M), and there exists a strong spontaneous volume magnetostriction at pressures below 26.95 GPa. Especially, the lattice dynamics stability is sensitive to pressure, in the pressure range between the ferromagnetic collapse critical pressure (41.9 GPa) and the magnetism completely disappearing pressure (57.25 GPa), and near the pressure of phase transition from L12 to P4/mbm structure (27.27 GPa). Moreover, the instability of magnetic structure leads to a prominent elastic modulus oscillation, and the spin polarizability of electrons near the Fermi level is very sensitive to pressures in that the pressure range. The pressure induces the stability of the phonon spectra of the system at pressures above 57.25 GPa.

  3. A first principles study of phase stability, bonding, electronic and lattice dynamical properties of beryllium chalcogenides at high pressure

    International Nuclear Information System (INIS)

    Dabhi, Shweta; Mankad, Venu; Jha, Prafulla K.

    2014-01-01

    Highlights: • First principles calculations are performed for BeS, BeSe and BeTe in B3, B8 and B1 phases. • They are indirect wide band gap semiconductors stable in B3 phase at ambient condition. • Phonon calculations at ambient and high pressure are reported. • The NiAs phase is dynamically stable at high pressure. - Abstract: The present paper reports a detailed and systematic theoretical study of structural, mechanical, electronic, vibrational and thermodynamical properties of three beryllium chalcogenides BeS, BeSe and BeTe in zinc blende, NiAs and rock salt phases by performing ab initio calculations based on density-functional theory. The calculated value of lattice constants and bulk modulus are compared with the available experimental and other theoretical data and found to agree reasonably well. These compounds are indirect wide band gap semiconductors with a partially ionic contribution in all considered three phases. The zinc blende phase of these chalcogenides is found stable at ambient condition and phase transition from zinc blende to NiAs structure is found to occur. The bulk modulus, its pressure derivative, anisotropic factor, Poission’s ratio, Young’s modulus for these are also calculated and discussed. The phonon dispersion curves of these beryllium chalcogenides in zinc blende phase depict their dynamical stability in this phase at ambient condition. We have also estimated the temperature variation of specific heat at constant volume, entropy and Debye temperature for these compounds in zinc blende phase. The variation of lattice-specific heat with temperature obeys the classical Dulong–Petit’s law at high temperature, while at low-temperature it obeys the Debye’s T 3 law

  4. High-pressure lattice dynamics and thermodynamic properties of zinc-blende BN from first-principles calculation

    International Nuclear Information System (INIS)

    Wang Huanyou; Xu Hui; Wang Xianchun; Jiang Chunzhi

    2009-01-01

    The density function perturbation theory (DFPT) is employed to study the lattice dynamics and thermodynamic properties (with quasiharmonic approximation) of zinc-blende BN. First we discuss the structural properties and compare the phonon spectrum with available Raman scattering experiments. Thereafter using the calculated phonon dispersions we obtain the PTV equation of state from the free energy. Our results for the above properties are generally speaking in good agreement with experiments and with similar theoretical calculations. Owing to the anharmonic effect at high temperature, the calculated linear thermal expansion coefficients (CTE) are low to experimental data.

  5. Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K₈Si46 under High Pressure.

    Science.gov (United States)

    Zhang, Wei; Zeng, Zhao Yi; Ge, Ni Na; Li, Zhi Guo

    2016-07-25

    For a further understanding of the phase transitions mechanism in type-I silicon clathrates K₈Si 46 , ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon-clathrate under pressure within the framework of density functional perturbation theory. Our lattice dynamics simulation results showed that the pressure induced phase transition of K₈Si 46 was believed to be driven by the phonon instability of the calthrate lattice. Analysis of the evolution of the partial phonon density of state with pressure, a legible dynamic picture for both guest K atoms and host lattice, was given. In addition, based on phonon calculations and combined with quasi-harmonic approximation, the specific heat of K₈Si 46 was derived, which agreed very well with experimental results. Also, other important thermal properties including the thermal expansion coefficients and Grüneisen parameters of K₈Si 46 under different temperature and pressure were also predicted.

  6. Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K8Si46 under High Pressure

    Directory of Open Access Journals (Sweden)

    Wei Zhang

    2016-07-01

    Full Text Available For a further understanding of the phase transitions mechanism in type-I silicon clathrates K8Si46, ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon-clathrate under pressure within the framework of density functional perturbation theory. Our lattice dynamics simulation results showed that the pressure induced phase transition of K8Si46 was believed to be driven by the phonon instability of the calthrate lattice. Analysis of the evolution of the partial phonon density of state with pressure, a legible dynamic picture for both guest K atoms and host lattice, was given. In addition, based on phonon calculations and combined with quasi-harmonic approximation, the specific heat of K8Si46 was derived, which agreed very well with experimental results. Also, other important thermal properties including the thermal expansion coefficients and Grüneisen parameters of K8Si46 under different temperature and pressure were also predicted.

  7. Dynamism or Disorder at High Pressures?

    Science.gov (United States)

    Angel, R. J.; Bismayer, U.; Marshall, W. G.

    2002-12-01

    Phase transitions in minerals at elevated temperatures typically involve dynamics as a natural consequence of the increase in thermal energy available to the system. Classic examples include quartz, cristobalite, and carbonates in which the high-temperature, high symmetry phase is dynamically disordered. This disorder has important thermodynamic consequences, including displacement and curvature of phase boundaries (e.g. calcite-aragonite). In other minerals such as clinopyroxenes and anorthite feldspar, the dynamic behaviour is restricted to the neighbourhood of the phase transition. The fundamental question is whether increasing pressure generally suppresses such dynamic behaviour (as in anorthite; Angel, 1988), or not. In the latter case it must be included in thermodynamic models of high-pressure phase equilibria and seismological modelling of the mantle; the potential dynamics and softening in stishovite may provide the critical observational constraint on the presence or otherwise of free silica in the lower mantle. We have continued to use the lead phosphate as a prototype ferroelastic in which to understand dynamic behaviour, simply because its dynamics and transition behaviour is far better characterised than any mineral. Furthermore, the phase transition is at a pressure where experimental difficulties do not dominate the experimental results. Our previous neutron diffraction study (Angel et al., 2001) revealed that some disorder, either dynamic or static, is retained in the high-symmetry, high-pressure phase just above the phase transition. New neutron diffraction data on the pure material now suggests that this disorder slowly decreases with increasing pressure until at twice the transition pressure it is ordered. Further data for doped material provides insights into the nature of this disorder. Angel (1988) Amer. Mineral. 73:1114. Angel et al (2001) J PhysC 13: 5353.

  8. Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3.

    Science.gov (United States)

    Vaitheeswaran, G; Kanchana, V; Zhang, Xinxin; Ma, Yanming; Svane, A; Christensen, N E

    2016-08-10

    A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent [Formula: see text] approximation. The [Formula: see text] calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

  9. Lattice dynamics at high pressure: application of inelastic X-ray scattering and ab-initio calculations -MgO at 35 GPa

    International Nuclear Information System (INIS)

    Ghose, Subrata

    2006-01-01

    Full text: Until recently, inelastic neutron scattering (INS) has been extensively used to study the phonon dispersion throughout the Brillouin zone and phonon density of states in crystalline materials. The weak interaction of neutrons with matter and the typical size of the neutron beams require the use of cm-size single crystals that puts an upper limit to the measurement of phonon dispersion at high pressure to about 10-15 Gpa by INS. Inelastic X-ray scattering (IXS) using third generation synchrotron sources now makes it possible to measure the phonon dispersion at high pressures up to 50 GP A in crystals tens of microns in size mounted in a diamond-anvil cell, usually using He as the pressure transmitting medium. We have used this technique to measure the longitudinal acoustic and optic phonon branches of MgO along the Γ-X direction at 35 Gpa. The experimentally observed phonon-branches are in remarkable agreement with ab-initio quantum mechanical calculations using the density-functional perturbation theory. The derived thermodynamic properties, such as specific heat and the entropy are in very good agreement with values obtained from a thermodynamically assessed data set

  10. Anomalous thermal expansion, negative linear compressibility, and high-pressure phase transition in ZnAu2(CN) 4 : Neutron inelastic scattering and lattice dynamics studies

    Science.gov (United States)

    Gupta, Mayanak K.; Singh, Baltej; Mittal, Ranjan; Zbiri, Mohamed; Cairns, Andrew B.; Goodwin, Andrew L.; Schober, Helmut; Chaplot, Samrath L.

    2017-12-01

    We present temperature-dependent inelastic-neutron-scattering measurements, accompanied by ab initio calculations of the phonon spectra and elastic properties as a function of pressure to quantitatively explain an unusual combination of negative thermal expansion and negative linear compressibility behavior of ZnAu2(CN) 4 . The mechanism of the negative thermal expansion is identified in terms of specific anharmonic phonon modes that involve bending of the -Zn-NC-Au-CN-Zn- linkage. The soft phonon at the L point at the Brillouin zone boundary quantitatively relates to the high-pressure phase transition at about 2 GPa. The ambient pressure structure is also found to be close to an elastic instability that leads to a weakly first-order transition.

  11. Lattice thermal conductivity of silicate glasses at high pressures

    Science.gov (United States)

    Chang, Y. Y.; Hsieh, W. P.

    2016-12-01

    Knowledge of the thermodynamic and transport properties of magma holds the key to understanding the thermal evolution and chemical differentiation of Earth. The discovery of the remnant of a deep magma ocean above the core mantle boundary (CMB) from seismic observations suggest that the CMB heat flux would strongly depend on the thermal conductivity, including lattice (klat) and radiative (krad) components, of dense silicate melts and major constituent minerals around the region. Recent measurements on the krad of dense silicate glasses and lower-mantle minerals show that krad of dense silicate glasses could be significantly smaller than krad of the surrounding solid mantle phases, and therefore the dense silicate melts would act as a thermal insulator in deep lower mantle. This conclusion, however, remains uncertain due to the lack of direct measurements on the lattice thermal conductivity of silicate melts under relevant pressure-temperature conditions. Besides the CMB, magmas exist in different circumstances beneath the surface of the Earth. Chemical compositions of silicate melts vary with geological and geodynamic settings of the melts and have strong influences on their thermal properties. In order to have a better view of heat transport within the Earth, it is important to study compositional and pressure dependences of thermal properties of silicate melts. Here we report experimental results on lattice thermal conductivities of silicate glasses with basaltic and rhyolitic compositions up to Earth's lower mantle pressures using time-domain thermoreflectance coupled with diamond-anvil cell techniques. This study not only provides new data for the thermal conductivity of silicate melts in the Earth's deep interior, but is crucial for further understanding of the evolution of Earth's complex internal structure.

  12. Absence of lattice strain anomalies at the electronic topological transition in zinc at high pressure

    International Nuclear Information System (INIS)

    Steinle-Neumann, Gerd; Stixrude, Lars; Cohen, Ronald E.

    2001-01-01

    High-pressure structural distortions of the hexagonal close-packed (hcp) element zinc have been a subject of controversy. Earlier experimental results and theory showed a large anomaly in lattice strain with compression in zinc at about 10 GPa which was explained theoretically by a change in Fermi surface topology. Later hydrostatic experiments showed no such anomaly, resulting in a discrepancy between theory and experiment. We have computed the compression and lattice strain of hcp zinc over a wide range of compressions using the linearized augmented plane-wave method paying special attention to k-point convergence. We find that the behavior of the lattice strain is strongly dependent on k-point sampling, and with large k-point sets the previously computed anomaly in lattice parameters under compression disappears, in agreement with recent experiments

  13. Dynamical lattice theory

    International Nuclear Information System (INIS)

    Chodos, A.

    1978-01-01

    A version of lattice gauge theory is presented in which the shape of the lattice is not assumed at the outset but is a consequence of the dynamics. Other related features which are not specified a priori include the internal and space-time symmetry groups and the dimensionality of space-time. The theory possesses a much larger invariance group than the usual gauge group on a lattice, and has associated with it an integer k 0 analogous to the topological quantum numer of quantum chromodynamics. Families of semiclassical solutions are found which are labeled by k 0 and a second integer x, but the analysis is not carried far enough to determine which space-time and internal symmetry groups characterize the lowest-lying states of the theory

  14. Lattice dynamics of thorium

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, J [Agra Coll. (India). Dept. of Physics

    1977-03-01

    In the present work, a local model pseudopotential has been proposed to study the lattice dynamics of thorium. The model potential depends on the core and ionic radii, and accounts for the s-d-f hybridization effects in a phenomenological way. When this form of potential is applied to derive the photon dispersion curves of Th, sufficiently good agreement is found between the computed and experimental results.

  15. Lattice dynamics of lithium oxide

    Indian Academy of Sciences (India)

    Abstract. Li2O finds several important technological applications, as it is used in solid- state batteries, can be used as a blanket breeding material in nuclear fusion reactors, etc. Li2O exhibits a fast ion phase, characterized by a thermally induced dynamic disorder in the anionic sub-lattice of Li+, at elevated temperatures ...

  16. Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations

    Science.gov (United States)

    Xu-Dong, Zhang; Wei, Jiang

    2016-02-01

    The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L12 structure Al3Tm and Al3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al3Tm and Al3Lu keep their dynamical stabilities in L12 structure up to 100 GPa. The elastic properties and Debye temperatures for Al3Tm and Al3Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the three-dimensional (3D) curved surface of Young’s modulus. The calculated results show that Al3Tm and Al3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al3Tm and Al3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications. Project supported by the Scientific Technology Plan of the Educational Department of Liaoning Province and Liaoning Innovative Research Team in University, China (Grant No. LT2014004) and the Program for the Young Teacher Cultivation Fund of Shenyang University of Technology, China (Grant No. 005612).

  17. Harmonic Lattice Dynamics of Germanium

    Energy Technology Data Exchange (ETDEWEB)

    Nelin, G

    1974-07-01

    The phonon dispersion relations of the DELTA-, LAMBDA-, and SIGMA-directions of germanium at 80 K are analysed in terms of current harmonic lattice dynamical models. On the basis of this experience, a new model is proposed which gives a unified account of the strong points of the previous models. The principal elements of the presented theory are quasiparticle bond charges combined with a valence force field.

  18. Harmonic Lattice Dynamics of Germanium

    International Nuclear Information System (INIS)

    Nelin, G.

    1974-01-01

    The phonon dispersion relations of the Δ-, Λ-, and Σ-directions of germanium at 80 K are analysed in terms of current harmonic lattice dynamical models. On the basis of this experience, a new model is proposed which gives a unified account of the strong points of the previous models. The principal elements of the presented theory are quasiparticle bond charges combined with a valence force field

  19. Lattice dynamics of ionic crystals

    International Nuclear Information System (INIS)

    Mahan, G.D.

    1990-01-01

    The theory of lattice dynamics for ionic and rare-gas crystals is derived in the harmonic approximation. We start from a Hamiltonian and average over electron coordinates in order to obtain an effective interaction between ion displacements. We assume that electronic excitations are localized on a single ion, which limits the theory to ionic crystals. The deformation-dipole model and the indirect-ionic-interaction model are derived. These two contributions are closely linked, and together provide an accurate description of short-range forces

  20. The lattice dynamics of imidazole

    International Nuclear Information System (INIS)

    Link, K.H.

    1983-05-01

    The lattice dynamics of imidazole have been investigated. To this end dispersion curves have been determined at 10 K by inelastic coherent neutron scattering. RAMAN measurements have been done to investigate identical gamma - point modes. The combination of extinction rules for RAMAN - and neutron scattering leads to the symmetry assignment of identical gamma - point modes. The experiment yields a force constant of the streching vibration of the hydrogen bond of 0.33 mdyn/A. A force model has been developed to describe the intermolecular atom - atom Interactions in imidazole. (orig./BHO)

  1. Anomalous diffusion in a dynamical optical lattice

    Science.gov (United States)

    Zheng, Wei; Cooper, Nigel R.

    2018-02-01

    Motivated by experimental progress in strongly coupled atom-photon systems in optical cavities, we study theoretically the quantum dynamics of atoms coupled to a one-dimensional dynamical optical lattice. The dynamical lattice is chosen to have a period that is incommensurate with that of an underlying static lattice, leading to a dynamical version of the Aubry-André model which can cause localization of single-particle wave functions. We show that atomic wave packets in this dynamical lattice generically spread via anomalous diffusion, which can be tuned between superdiffusive and subdiffusive regimes. This anomalous diffusion arises from an interplay between Anderson localization and quantum fluctuations of the cavity field.

  2. Lattice dynamics in solid oxygen

    International Nuclear Information System (INIS)

    Kobashi, K.; Klein, M.L.; Chandrasekharan, V.

    1979-01-01

    Lattice dynamical calculations for the bulk α, β, and γ phases of solid O 2 and for the monolayer α and β phases have been made in the harmonic approximation. In the α and β phases, atom-atom 6-12 potentials are employed. In the γ phase, effective potentials are used between molecular centers and only the translational lattice vibrations are calculated. It is found that Laufer and Leroi's potential parameters give two k=O frequencies at 42.7 and 43.6 cm -1 in the bulk α-O 2 , and at 40.7 cm -1 for the degenerate k=0 modes in the β phase. The observed Raman lines for α-O 2 at 43 and 79 cm -1 , which are both known to exhibit isotope shifts, are thus tentatively assigned to an accidentally degenerate line and a two-phonon band, respectively, In view of the possible contribution from anharmonic effects, the agreement of the calculation with experiment (48-51 cm -1 ) in β-O 2 may be better than it seems. For the bulk γ-O 2 , a discrepancy is observed between the calculated elastic constants and those derived from Brillouin scattering experiments. This discrepancy may be due to the neglect of translation-rotation coupling. In the monolayer O 2 , Raman active modes at 28.3 and 40.6 cm -1 for the α phase, and 31.9 cm -1 for the β phase are predicted

  3. Lattice dynamics of α-cerium

    International Nuclear Information System (INIS)

    Smith, G.S.

    1985-01-01

    The lattice dynamics of the fcc α-phase of cerium metal was investigated using inelastic neutron scattering techniques. This phase of cerium is an example of a mixed-valent system. Various physical properties of α-Ce suggest that there may be coupling between the phonons and the f d transitions associated with the mixed valence phenomenon. These measurements of the dispersion curves provide important information about the electron-phonon interaction in this phase of cerium. These studies were not performed in the past because single crystals of α-Ce were not available. We were able to prepare a single α-Ce crystal using a high temperature, high pressure technique. The sample was of sufficient size for inelastic neutron scattering experiments, but the measurements were complicated because of the large mosaic spread (approx.7.0 0 ) of the crystal. It was possible, however, to obtain a set of dispersion curves along the [00zeta], [zeta,zeta,0], and [zeta,zeta,zeta] symmetry directions. Comparison of the dispersion curves with those of fcc γ-Ce indicate that the branches exhibit anomalous features that may be related to the mixed-valence effects

  4. Lattice dynamics of alpha uranium

    International Nuclear Information System (INIS)

    Crummett, W.P.

    1978-01-01

    Inelastic neutron scattering measurements of the phonon dispersion curves along the three-principal high-symmetry directions have been performed to investigate the lattice dynamics of α-U. The dispersion curves along the [0 zeta 0] and [00 zeta] directions are not too unusual. However, dips and depressions are observed in the [zeta 00] branches similar to those observed in high-T/sub c/ superconductors. Standard group theoretical techniques have been employed to discern the symmetry properties of the phonon branches and to block diagonalize the dynamical matrix of the various phenomenological models that have been applied to α-U. These phenomenological models include: a four neighbor Born-von Karman general tensor model, a twelve neighbor axially symmetric model, and a shell model. None of these models was able to satisfactorily fit the [zeta 00] data. However, a modified form of the shell model which included axially symmetric interactions to six neighbors was found to reproduce most of the dispersion curves well, including the [zeta 00] branches. A simple pseudopotential model was less successful. To obtain all real frequencies from this model it was necessary to include a Born-von Karman short range contribution. These measurements and calculations have implied that the bonding properties of α-U are particularly dependent upon the details of the electronic system

  5. Femtosecond visualization of lattice dynamics in shock-compressed matter.

    Science.gov (United States)

    Milathianaki, D; Boutet, S; Williams, G J; Higginbotham, A; Ratner, D; Gleason, A E; Messerschmidt, M; Seibert, M M; Swift, D C; Hering, P; Robinson, J; White, W E; Wark, J S

    2013-10-11

    The ultrafast evolution of microstructure is key to understanding high-pressure and strain-rate phenomena. However, the visualization of lattice dynamics at scales commensurate with those of atomistic simulations has been challenging. Here, we report femtosecond x-ray diffraction measurements unveiling the response of copper to laser shock-compression at peak normal elastic stresses of ~73 gigapascals (GPa) and strain rates of 10(9) per second. We capture the evolution of the lattice from a one-dimensional (1D) elastic to a 3D plastically relaxed state within a few tens of picoseconds, after reaching shear stresses of 18 GPa. Our in situ high-precision measurement of material strength at spatial (<1 micrometer) and temporal (<50 picoseconds) scales provides a direct comparison with multimillion-atom molecular dynamics simulations.

  6. Lattice Dynamics of Gallium Phosphide

    International Nuclear Information System (INIS)

    Yarnell, J.L.; Warren, J.L.; Wenzel, R.G.; Dean, P.J.

    1968-01-01

    Dispersion curves for phonons propagating in the [100], [110], and [111] directions in gallium phosphide have been measured using a triple-axis neutron diffraction spectrometer operating in the constant-Q mode. The sample was a pseudo-single crystal which was prepared by gluing together 36 single crystal plates of gallium phosphide 1 to 2.5 cm in diameter and ∼0.07 cm thick. The plates were grown epitaxially on substrates of gallium arsenide or gallium phosphide, and aligned individually by neutron diffraction. Rocking curves for eight reflections symmetrically distributed in the plane of the experiment had full widths at half maximum in the range 0.52° - 0.58° and were approximately Gaussian in shape. Gallium phosphide crystallizes in the zinc blende structure. A group theoretic analysis of the lattice dynamics of this structure and a shell model fit to the measured dispersion curves are presented. Various optical properties of gallium phosphide are discussed in terms of the phonon dispersion curves. In particular, the phonons which assist indirect electronic transitions are identified as those at the zone boundary in the [100] direction (symmetry point X) in agreement with theoretical and experimental indications that the extrema of the conduction and valence bands are at X and Γ (center of the zone), respectively. The LO branches lie above the TO branches throughout the Brillouin zone in contradiction to the predictions of Keyes and Mitra. The shell model fit indicates that the charge on the gallium atom is negative. (author)

  7. Lattice Dynamics of fcc Ca

    DEFF Research Database (Denmark)

    Stassis, C.; Zaretsky, J.; Misemer, D. K.;

    1983-01-01

    A large single crystal of FCC Ca was grown and was used to study the lattice dynamics of this divalent metal by coherent inelastic neutron scattering. The phonon dispersion curves were measured, at room temperature, along the [ξ00], [ξξ0], [ξξξ], and [0ξ1] symmetry directions. The dispersion curves...... to the propagation of elastic waves. The frequencies of the T1[ξξ0] branch for ξ between approximately 0.5 and 0.8 are slightly above the velocity-of-sound line determined from the low-frequency measurements. Since a similar effect has been observed in FCC Yb, it is natural to assume that the anomalous dispersion...... bear a striking resemblance to those of FCC Yb, which is also a divalent metal with an electronic band structure similar to that of Ca. In particular, the shear moduli c44 and (c11-c 12)/2 differ by a factor of 3.4, which implies that FCC Ca (like FCC Yb) is very anisotropic with regard...

  8. Dynamic target high pressure control of a VRF system for heating energy savings

    International Nuclear Information System (INIS)

    Yun, Geun Young; Lee, Je Hyeon; Kim, Inhan

    2017-01-01

    Highlights: • We developed the dynamic target high pressure control of a VRF system. • We created the VRF control model using the EnergyPlus runtime language. • Multicalorimeter experimental results indicate that the energy efficiency improved by 21%. • EnergyPlus simulations demonstrate that the annual heating energy consumption was lowered by 22%. - Abstract: Variable refrigerant flow (VRF) systems are widely used because of their ability to provide individualized comfort control with energy-saving potential. This study develops load responsive high pressure control of a VRF system with the aim of reducing the heating energy consumption of a VRF system under part load conditions. The developed control consists of two parts: one part that determines the level of heating load, and the other that assigns a target high pressure based on the level of heating load. In this way, the compressor speed can be accurately matched to heating load, which improves the energy performance of the VRF system. A series of multicalorimeter experiments revealed that the heating capacity of the VRF system varied by 45% by modulating the target high pressure and that its efficiency was enhanced by 21% by changing the high pressure from 30 kgf/cm"2 to 25 kgf/cm"2. To evaluate the annual heating energy performance of the VRF system with the developed control, a custom computer code was developed to implement the developed control using a programming language called EnergyPlus Runtime Language. Simulation outcomes showed that the annual heating energy consumption of a medium-size office building was reduced by 22% when the developed control was applied.

  9. Dynamical fermions in lattice quantum chromodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Szabo, Kalman

    2007-07-01

    The thesis presentS results in Quantum Chromo Dynamics (QCD) with dynamical lattice fermions. The topological susceptibilty in QCD is determined, the calculations are carried out with dynamical overlap fermions. The most important properties of the quark-gluon plasma phase of QCD are studied, for which dynamical staggered fermions are used. (orig.)

  10. Dynamical fermions in lattice quantum chromodynamics

    International Nuclear Information System (INIS)

    Szabo, Kalman

    2007-01-01

    The thesis presentS results in Quantum Chromo Dynamics (QCD) with dynamical lattice fermions. The topological susceptibilty in QCD is determined, the calculations are carried out with dynamical overlap fermions. The most important properties of the quark-gluon plasma phase of QCD are studied, for which dynamical staggered fermions are used. (orig.)

  11. Study of the high-pressure helium phase diagram using molecular dynamics

    International Nuclear Information System (INIS)

    Koci, L; Ahuja, R; Belonoshko, A B; Johansson, B

    2007-01-01

    The rich occurrence of helium and hydrogen in space makes their properties highly interesting. By means of molecular dynamics (MD), we have examined two interatomic potentials for 4 He. Both potentials are demonstrated to reproduce high-pressure solid and liquid equation of state (EOS) data. The EOS, solid-solid transitions and melting at high pressures (P) were studied using a two-phase method. The Buckingham potential shows a good agreement with theoretical and experimental EOS, but does not reproduce experimental melting data. The Aziz potential shows a perfect match with theoretical melting data. We conclude that there is a stable body-centred-cubic (bcc) phase for 4 He at temperatures (T) above 340 K and pressures above 22 GPa for the Buckingham potential, whereas no bcc phase is found for the Aziz potential in the applied PT range

  12. Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa

    KAUST Repository

    Geng, Hua Y.

    2015-09-01

    © 2015 American Physical Society. Lattice stability and metastability, as well as melting, are important features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic hydrogen are investigated up to 1.5 TPa. The computations show that the classical superheating degree is about 100 K, and the classical melting curve becomes flat at a level of 350 K when beyond 500 GPa. This information allows us to estimate the well depth and the potential barriers that must be overcome when the crystal melts. Inclusion of nuclear quantum effects (NQE) using path integral molecular dynamics (PIMD) predicts that both superheating limit and melting temperature are lowered to below room temperature, but the latter never reaches absolute zero. Detailed analysis indicates that the melting is thermally activated, rather than driven by pure zero-point motion (ZPM). This argument was further supported by extensive PIMD simulations, demonstrating the stability of Fddd structure against liquefaction at low temperatures.

  13. Dynamical Regge calculus as lattice gravity

    International Nuclear Information System (INIS)

    Hagura, Hiroyuki

    2001-01-01

    We propose a hybrid approach to lattice quantum gravity by combining simultaneously the dynamical triangulation with the Regge calculus, called the dynamical Regge calculus (DRC). In this approach lattice diffeomorphism is realized as an exact symmetry by some hybrid (k, l) moves on the simplicial lattice. Numerical study of 3D pure gravity shows that an entropy of the DRC is not exponetially bounded if we adopt the uniform measure Π i dl i . On the other hand, using the scale-invariant measure Π i dl i /l i , we can calculate observables and observe a large hysteresis between two phases that indicates the first-order nature of the phase transition

  14. High-pressure microscopy for tracking dynamic properties of molecular machines.

    Science.gov (United States)

    Nishiyama, Masayoshi

    2017-12-01

    High-pressure microscopy is one of the powerful techniques to visualize the effects of hydrostatic pressures on research targets. It could be used for monitoring the pressure-induced changes in the structure and function of molecular machines in vitro and in vivo. This review focuses on the dynamic properties of the assemblies and machines, analyzed by means of high-pressure microscopy measurement. We developed a high-pressure microscope that is optimized both for the best image formation and for the stability to hydrostatic pressure up to 150 MPa. Application of pressure could change polymerization and depolymerization processes of the microtubule cytoskeleton, suggesting a modulation of the intermolecular interaction between tubulin molecules. A novel motility assay demonstrated that high hydrostatic pressure induces counterclockwise (CCW) to clockwise (CW) reversals of the Escherichia coli flagellar motor. The present techniques could be extended to study how molecular machines in complicated systems respond to mechanical stimuli. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Effect of high pressure on the relaxation dynamics of glass-forming liquids

    Energy Technology Data Exchange (ETDEWEB)

    Paluch, M; Grzybowska, K; Grzybowski, A [Institute of Physics, Silesian University, ulica Uniwersytecka 4, 40-007 Katowice (Poland)

    2007-05-23

    A glass is usually formed by cooling a liquid at a rate sufficient to avoid crystallization. In the vicinity of the glass transition the structural relaxation time increases with lowering temperature in a non-Arrhenius fashion and the structural relaxation function reveals a non-Debye behaviour. However, liquid can be also vitrified by keeping it at a constant temperature and increasing the pressure. This pressure-induced transition to the glassy state is also accompanied by dramatic changes in the relaxation dynamics. Herein we discuss the behaviour of the structural relaxation times of glass-forming liquids and polymer melts under high pressure.

  16. Effect of high pressure on the relaxation dynamics of glass-forming liquids

    International Nuclear Information System (INIS)

    Paluch, M; Grzybowska, K; Grzybowski, A

    2007-01-01

    A glass is usually formed by cooling a liquid at a rate sufficient to avoid crystallization. In the vicinity of the glass transition the structural relaxation time increases with lowering temperature in a non-Arrhenius fashion and the structural relaxation function reveals a non-Debye behaviour. However, liquid can be also vitrified by keeping it at a constant temperature and increasing the pressure. This pressure-induced transition to the glassy state is also accompanied by dramatic changes in the relaxation dynamics. Herein we discuss the behaviour of the structural relaxation times of glass-forming liquids and polymer melts under high pressure

  17. Low temperature spin dynamics and high pressure effects in frustrated pyrochlores

    Science.gov (United States)

    Mirebeau, Isabelle

    2008-03-01

    Frustrated pyrochlores R2M2O7, where R^3+ is a rare earth and M^4+ a transition or sp metal ion, show a large variety of exotic magnetic states due to the geometrical frustration of the pyrochlore lattice, consisting of corner sharing tetrahedra for both R and M ions. Neutron scattering allows one to measure their magnetic ground state as well as the spin fluctuations, in a microscopic way. An applied pressure may change the subtle energy balance between magnetic interactions, inducing new magnetic states. In this talk, I will review recent neutron results on Terbium pyrochlores, investigated by high pressure neutron diffraction and inelastic neutron scattering. Tb2M2O7 pyrochlores show respectively a spin liquid state for M=Ti [1], an ordered spin ice state for M= Sn [2], and a spin glass state with chemical order for M=Mo [3]. In Tb2Ti2O7 spin liquid, where only Tb^3+ ions are magnetic, an applied pressure induces long range antiferromagnetic order due to a small distortion of the lattice and magneto elastic coupling [4]. In Tb2Sn2O7, the substitution of Ti^4+ by the bigger Sn^4+ ion expands the lattice, inducing a long range ordered ferromagnetic state, with the local structure of a spin ice [2] and unconventional spin fluctuations [2,5]. The local ground state and excited crystal field states of the Tb^3+ ion were recently investigated by inelastic neutron scattering in both compounds [6]. Tb2Mo2O7, where Mo^4+ ions are also magnetic, shows an even more rich behaviour, due to the complex interaction between frustrated Tb and Mo lattices, having respectively localized and itinerant magnetism. In Tb2Mo2O7 spin glass, the lattice expansion induced by Tb/La substitution yields an ordered ferromagnetic state, which transforms back to spin glass under applied pressure [7]. New data about the spin fluctuations in these compounds, as measured by inelastic neutron scattering, will be presented. The talk will be dedicated to the memory of Igor Goncharenko, a renowned

  18. Effect of dynamic high pressure homogenization on the aggregation state of soy protein.

    Science.gov (United States)

    Keerati-U-Rai, Maneephan; Corredig, Milena

    2009-05-13

    Although soy proteins are often employed as functional ingredients in oil-water emulsions, very little is known about the aggregation state of the proteins in solution and whether any changes occur to soy protein dispersions during homogenization. The effect of dynamic high pressure homogenization on the aggregation state of the proteins was investigated using microdifferential scanning calorimetry and high performance size exclusion chromatography coupled with multiangle laser light scattering. Soy protein isolates as well as glycinin and beta-conglycinin fractions were prepared from defatted soy flakes and redispersed in 50 mM sodium phosphate buffer at pH 7.4. The dispersions were then subjected to homogenization at two different pressures, 26 and 65 MPa. The results demonstrated that dynamic high pressure homogenization causes changes in the supramolecular structure of the soy proteins. Both beta-conglycinin and glycinin samples had an increased temperature of denaturation after homogenization. The chromatographic elution profile showed a reduction in the aggregate concentration with homogenization pressure for beta-conglycinin and an increase in the size of the soluble aggregates for glycinin and soy protein isolate.

  19. Equations of states for an ionic liquid under high pressure: A molecular dynamics simulation study

    International Nuclear Information System (INIS)

    Ribeiro, Mauro C.C.; Pádua, Agílio A.H.; Gomes, Margarida F.C.

    2014-01-01

    Highlights: • We compare different equation of states, EoS, for an ionic liquid under high pressure. • Molecular dynamics, MD, simulations have been used to evaluate the best EoS. • MD simulations show that a group contribution model can be extrapolated to P ∼ 1.0 GPa. • A perturbed hard-sphere EoS also fits the densities calculated by MD simulations. - Abstract: The high-pressure dependence of density given by empirical equation of states (EoS) for the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate (or triflate), [C 4 C 1 im][TfO], is compared with results obtained by molecular dynamics (MD) simulations. Two EoS proposed for [C 4 C 1 im][TfO] in the pressure range of tens of MPa, which give very different densities when extrapolated to pressures beyond the original experiments, are compared with a group contribution model (GCM). The MD simulations provide support that one of the empirical EoS and the GCM is valid in the pressure range of hundreds of MPa. As an alternative to these EoS that are based on modified Tait equations, it is shown that a perturbed hard-sphere EoS based on the Carnahan–Starling–van der Waals equation also fits the densities calculated by MD simulations of [C 4 C 1 im][TfO] up to ∼1.0 GPa

  20. Natural Circulation High Pressure Loop Dynamics Around Operating Point, Tests and Modelling With Retran 02

    International Nuclear Information System (INIS)

    Masriera, N.A; Doval, A.S; Mazufri, C.M

    2000-01-01

    The Natural Circulation High Pressure Loop (CAPCN) reproduces in scale all the one-dimensional thermal-hydraulic phenomena occurring in the primary loop of CAREM-25 reactor.It plays an important role in the qualification process of calculating computer codes.This facility demanded to develop several technological solutions in order to achieve the measuring and control quality required by that process.This engineering and experimental development allowed completing the first stage of dynamic tests during 1998.The trends of recorded data were systematically evaluated in terms of the deviations of main variables in response to different perturbations.By this analysis a group of eight transients was selected, providing a Minimum Representative Set (MRS) of dynamic tests, allowing the evaluation of all dynamic phenomena.Each of these transients was simulated with RETRAN-02, using a spreadsheet to facilitate the consistent elaboration and modification of input files.Comparing measured data and computer simulations, it may be concluded that it is possible to reproduce the dynamic response of all the transients with a level of approximation quite homogeneous and generally acceptable.It is possible to identify the detailed physical models that fit better the dynamic phenomena, and which of the limitations of RETRAN code are more relevant

  1. A molecular dynamics study of ambient and high pressure phases of silica: structure and enthalpy variation with molar volume.

    Science.gov (United States)

    Rajappa, Chitra; Sringeri, S Bhuvaneshwari; Subramanian, Yashonath; Gopalakrishnan, J

    2014-06-28

    Extensive molecular dynamics studies of 13 different silica polymorphs are reported in the isothermal-isobaric ensemble with the Parrinello-Rahman variable shape simulation cell. The van Beest-Kramer-van Santen (BKS) potential is shown to predict lattice parameters for most phases within 2%-3% accuracy, as well as the relative stabilities of different polymorphs in agreement with experiment. Enthalpies of high-density polymorphs - CaCl2-type, α-PbO2-type, and pyrite-type - for which no experimental data are available as yet, are predicted here. Further, the calculated enthalpies exhibit two distinct regimes as a function of molar volume-for low and medium-density polymorphs, it is almost independent of volume, while for high-pressure phases a steep dependence is seen. A detailed analysis indicates that the increased short-range contributions to enthalpy in the high-density phases arise not only from an increased coordination number of silicon but also shorter Si-O bond lengths. Our results indicate that amorphous phases of silica exhibit better optimization of short-range interactions than crystalline phases at the same density while the magnitude of Coulombic contributions is lower in the amorphous phase.

  2. Strong dynamics and lattice gauge theory

    Science.gov (United States)

    Schaich, David

    In this dissertation I use lattice gauge theory to study models of electroweak symmetry breaking that involve new strong dynamics. Electroweak symmetry breaking (EWSB) is the process by which elementary particles acquire mass. First proposed in the 1960s, this process has been clearly established by experiments, and can now be considered a law of nature. However, the physics underlying EWSB is still unknown, and understanding it remains a central challenge in particle physics today. A natural possibility is that EWSB is driven by the dynamics of some new, strongly-interacting force. Strong interactions invalidate the standard analytical approach of perturbation theory, making these models difficult to study. Lattice gauge theory is the premier method for obtaining quantitatively-reliable, nonperturbative predictions from strongly-interacting theories. In this approach, we replace spacetime by a regular, finite grid of discrete sites connected by links. The fields and interactions described by the theory are likewise discretized, and defined on the lattice so that we recover the original theory in continuous spacetime on an infinitely large lattice with sites infinitesimally close together. The finite number of degrees of freedom in the discretized system lets us simulate the lattice theory using high-performance computing. Lattice gauge theory has long been applied to quantum chromodynamics, the theory of strong nuclear interactions. Using lattice gauge theory to study dynamical EWSB, as I do in this dissertation, is a new and exciting application of these methods. Of particular interest is non-perturbative lattice calculation of the electroweak S parameter. Experimentally S ≈ -0.15(10), which tightly constrains dynamical EWSB. On the lattice, I extract S from the momentum-dependence of vector and axial-vector current correlators. I created and applied computer programs to calculate these correlators and analyze them to determine S. I also calculated the masses

  3. Dynamic behaviour of high-pressure natural-gas flow in pipelines

    International Nuclear Information System (INIS)

    Gato, L.M.C.; Henriques, J.C.C.

    2005-01-01

    The aim of the present study is the numerical modelling of the dynamic behaviour of high-pressure natural-gas flow in pipelines. The numerical simulation was performed by solving the conservation equations, for one-dimensional compressible flow, using the Runge-Kutta discontinuous Galerkin method, with third-order approximation in space and time. The boundary conditions were imposed using a new weak formulation based on the characteristic variables. The occurrence of pressure oscillations in natural-gas pipelines was studied as a result of the compression wave originated by the rapid closure of downstream shut-off valves. The effect of the partial reflection of pressure waves was also analyzed in the transition between pipes of different cross-sectional areas

  4. Dynamic behaviour of high-pressure natural-gas flow in pipelines

    Energy Technology Data Exchange (ETDEWEB)

    Gato, L.M.C. [Department of Mechanical Engineering, Instituto Superior Tecnico, Technical University of Lisbon, Av. Rovisco Pais, 1049-001 Lisbon (Portugal)]. E-mail: lgato@mail.ist.utl.pt; Henriques, J.C.C. [Department of Mechanical Engineering, Instituto Superior Tecnico, Technical University of Lisbon, Av. Rovisco Pais, 1049-001 Lisbon (Portugal)]. E-mail: jcch@mail.ist.utl.pt

    2005-10-01

    The aim of the present study is the numerical modelling of the dynamic behaviour of high-pressure natural-gas flow in pipelines. The numerical simulation was performed by solving the conservation equations, for one-dimensional compressible flow, using the Runge-Kutta discontinuous Galerkin method, with third-order approximation in space and time. The boundary conditions were imposed using a new weak formulation based on the characteristic variables. The occurrence of pressure oscillations in natural-gas pipelines was studied as a result of the compression wave originated by the rapid closure of downstream shut-off valves. The effect of the partial reflection of pressure waves was also analyzed in the transition between pipes of different cross-sectional areas.

  5. Probabilistic modelling of the high-pressure arc cathode spot displacement dynamic

    CERN Document Server

    Coulombe, S

    2003-01-01

    A probabilistic modelling approach for the study of the cathode spot displacement dynamic in high-pressure arc systems is developed in an attempt to interpret the observed voltage fluctuations. The general framework of the model allows to define simple, probabilistic displacement rules, the so-called cathode spot dynamic rules, for various possible surface states (un-arced metal, arced, contaminated) and to study the resulting dynamic of the cathode spot displacements over one or several arc passages. The displacements of the type-A cathode spot (macro-spot) in a magnetically rotating arc using concentric electrodes made up of either clean or contaminated metal surfaces is considered. Experimental observations for this system revealed a 1/f sup - sup t sup i sup l sup d sup e sup 1 signature in the frequency power spectrum (FPS) of the arc voltage for anchoring arc conditions on the cathode (e.g. clean metal surface), while it shows a 'white noise' signature for conditions favouring a smooth movement (e.g. ox...

  6. Dynamics of ZnO laser produced plasma in high pressure argon

    International Nuclear Information System (INIS)

    Kaydashev, V.E.; Lunney, J.G.

    2011-01-01

    Pulsed laser deposition of ZnO in high pressure gas offers a route for the catalyst-free preparation of ZnO nanorods less than 10 nm in diameter. This paper describes the results of some experiments to investigate the laser plume dynamics in the high gas pressure (5 x 10 3 -10 4 Pa) regime used for PLD of ZnO nanorods. In this regime the ablation plume is strongly coupled to the gas and the plume expansion is brought to a halt within about 1 cm from the target. A 248 nm excimer laser was used to ablate a ceramic ZnO target in various pressures of argon. Time- and space-resolved UV/vis emission spectroscopy and Langmuir probe measurements were used to diagnose the plasma and follow the plume dynamics. By measuring the spatial profiles of Zn I and Zn II spectral lines it was possible to follow the propagation of the external and internal shock waves associated with the interaction of the ablation plume with the gas. The Langmuir probe measurements showed that the electron density was 10 9 -10 10 cm -3 and the electron temperature was several eV. At these conditions the ionization equilibrium is described by the collisional-radiative model. The plume dynamics was also studied for ZnO targets doped with elements which are lighter (Mg), comparable to (Ga), and heavier (Er) than Zn, to see if there is any elemental segregation in the plume.

  7. High Pressure Sensing and Dynamics Using High Speed Fiber Bragg Grating Interrogation Systems

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez, G. [LANL; Sandberg, R. L. [LANL; Lalone, B. M. [NSTec; Marshall, B. R. [NSTec; Grover, M. [NSTec; Stevens, G. D. [NSTec; Udd, E. [Columbia Gorge Research

    2014-06-01

    Fiber Bragg gratings (FBGs) are developing into useful sensing tools for measuring high pressure dynamics in extreme environments under shock loading conditions. Approaches using traditional diode array coupled FBG interrogation systems are often limited to readout speeds in the sub-MHz range. For shock wave physics, required detection speeds approaching 100 MHz are desired. We explore the use of two types of FBG sensing systems that are aimed at applying this technology as embedded high pressure probes for transient shock events. Both approaches measure time resolved spectral shifts in the return light from short (few mm long) uniform FBGs at 1550 nm. In the first approach, we use a fiber coupled spectrometer to demultiplex spectral channels into an array (up to 12) of single element InGaAs photoreceivers. By monitoring the detectors during a shock impact event with high speed recording, we are able to track the pressure induced spectral shifting in FBG down to a time resolution of 20 ns. In the second approach, developed at the Special Technologies Lab, a coherent mode-locked fiber laser is used to illuminate the FBG sensor. After the sensor, wavelength-to-time mapping is accomplished with a chromatic dispersive element, and entire spectra are sampled using a single detector at the modelocked laser repetition rate of 50 MHz. By sampling with a 12 GHz InGaAs detector, direct wavelength mapping in time is recorded, and the pressure induced FBG spectral shift is sampled at 50 MHz. Here, the sensing systems are used to monitor the spectral shifts of FBGs that are immersed into liquid water and shock compressed using explosives. In this configuration, the gratings survive to pressures approaching 50 kbar. We describe both approaches and present the measured spectral shifts from the shock experiments.

  8. High pressure sensing and dynamics using high speed fiber Bragg grating interrogation systems

    Science.gov (United States)

    Rodriguez, G.; Sandberg, R. L.; Lalone, B. M.; Marshall, B. R.; Grover, M.; Stevens, G.; Udd, E.

    2014-06-01

    Fiber Bragg gratings (FBGs) are developing into useful sensing tools for measuring high pressure dynamics in extreme environments under shock loading conditions. Approaches using traditional diode array coupled FBG interrogation systems are often limited to readout speeds in the sub-MHz range. For shock wave physics, required detection speeds approaching 100 MHz are desired. We explore the use of two types of FBG sensing systems that are aimed at applying this technology as embedded high pressure probes for transient shock events. Both approaches measure time resolved spectral shifts in the return light from short (few mm long) uniform FBGs at 1550 nm. In the first approach, we use a fiber coupled spectrometer to demultiplex spectral channels into an array (up to 12) of single element InGaAs photoreceivers. By monitoring the detectors during a shock impact event with high speed recording, we are able to track the pressure induced spectral shifting in FBG down to a time resolution of 20 ns. In the second approach, developed at the Special Technologies Lab, a coherent mode-locked fiber laser is used to illuminate the FBG sensor. After the sensor, wavelength-to-time mapping is accomplished with a chromatic dispersive element, and entire spectra are sampled using a single detector at the modelocked laser repetition rate of 50 MHz. By sampling with a 12 GHz InGaAs detector, direct wavelength mapping in time is recorded, and the pressure induced FBG spectral shift is sampled at 50 MHz. Here, the sensing systems are used to monitor the spectral shifts of FBGs that are immersed into liquid water and shock compressed using explosives. In this configuration, the gratings survive to pressures approaching 50 kbar. We describe both approaches and present the measured spectral shifts from the shock experiments.

  9. Modelling the Dynamic Interaction Power System Lamp - Application to High Pressure Mercury Gas Discharge Lamps

    Directory of Open Access Journals (Sweden)

    ZIANE, M.

    2007-11-01

    Full Text Available The aim of this paper is to study the dynamic behaviour of a plant constituted by an electrical power system and a gas discharge lamp, this latter, increasingly used in street lighting, remains a nonlinear load element. Various approaches are used to represent it, one is the approximation of the discharge represented by a hot "channel", which verifies the assumption of local thermodynamic equilibrium [LTE] or the polynomial form of the conductance variation. A calculation procedure, based on "channel" approximation of the high pressure mercury (HPM gas-discharge lamp, is developed to determine the physical and electric magnitudes, which characterize the dynamic behavior of the couple "lamp-electrical power system". The evolution of the lamp properties when principal parameters of the discharge (pressure of mercury, voltage supply, frequency are varying were studied and analyzed. We show the concordance between simulation, calculations and measurements for electric, energetic or irradiative characteristics. The model reproduces well the evolution of properties of the supply when principal parameters of the discharge vary.

  10. Probabilistic modelling of the high-pressure arc cathode spot displacement dynamic

    International Nuclear Information System (INIS)

    Coulombe, Sylvain

    2003-01-01

    A probabilistic modelling approach for the study of the cathode spot displacement dynamic in high-pressure arc systems is developed in an attempt to interpret the observed voltage fluctuations. The general framework of the model allows to define simple, probabilistic displacement rules, the so-called cathode spot dynamic rules, for various possible surface states (un-arced metal, arced, contaminated) and to study the resulting dynamic of the cathode spot displacements over one or several arc passages. The displacements of the type-A cathode spot (macro-spot) in a magnetically rotating arc using concentric electrodes made up of either clean or contaminated metal surfaces is considered. Experimental observations for this system revealed a 1/f -tilde1 signature in the frequency power spectrum (FPS) of the arc voltage for anchoring arc conditions on the cathode (e.g. clean metal surface), while it shows a 'white noise' signature for conditions favouring a smooth movement (e.g. oxide-contaminated cathode surface). Through an appropriate choice of the local probabilistic displacement rules, the model is able to correctly represent the dynamic behaviours of the type-A cathode spot, including the FPS for the arc elongation (i.e. voltage) and the arc erosion trace formation. The model illustrates that the cathode spot displacements between re-strikes can be seen as a diffusion process with a diffusion constant which depends on the surface structure. A physical interpretation for the jumping probability associated with the re-strike event is given in terms of the electron emission processes across dielectric contaminants present on the cathode surface

  11. Structural phase transition and failure of nanographite sheets under high pressure: a molecular dynamics study

    International Nuclear Information System (INIS)

    Zhang Bin; Liang Yongcheng; Sun Huiyu

    2007-01-01

    Nanographite sheets under high compressive stresses at ambient temperature have been investigated through molecular dynamics simulations using the Tersoff-Brenner potential. Nanographite undergoes a soft to hard phase transition at a certain compressive stress, about 15 GPa. With increasing compressions, the bonding structures of nanographite are changed, interlayer sp 3 -bonds are formed, and nanographite transforms into a superhard carbon phase (SCP). Further compressions lead to the instabilities of the SCP. Although the detailed lattice structure of the SCP remains elusive, its compressive strength can approach 150 GPa, comparable to that of diamond. The maximum failure stresses of nanographite sheets are sensitive to the inter-and intra-layer interstices. Our results may explain paradoxical experimental results in the available literature

  12. Estimating thermodynamic properties by molecular dynamics simulations: The properties of fluids at high pressures and temperatures

    International Nuclear Information System (INIS)

    Fraser, D.G.; Refson, K.

    1992-01-01

    The molecular dynamics calculations reported above give calculated P-V-T properties for H 2 O up to 1500 K and 100 GPa, which agree remarkably well with the available experimental data. We also observe the phase transition to a crystalline, orientationally disordered cubic ice structure. No account was taken of molecular flexibility in these calculations nor of potential dissociation at high pressures as suggested by Hamman (1981). However, we note that the closest next-nearest-neighbour O-H approach remains significantly greater than the TIP4P fixed O-H bond length within the water molecule for all pressures studied. The equation of state proposed here should be useful for estimating the properties of H 2 O at up to 1500 K and 100 G Pa (1 Mbar) and is much easier to use in practice than modified Redlich Kwong equations. Extension of these methods to the studies of other fluids and of fluid mixtures at high temperatures and pressures will require good potential models for the species involved, and this is likely to involve a combination of good ab initio work and semiempirical modelling. Once developed, these models should allow robust predictions of thermodynamic properties beyond the range of the experimental data on the basis of fundamental molecular information

  13. Dynamical properties of dissipative XYZ Heisenberg lattices

    Science.gov (United States)

    Rota, R.; Minganti, F.; Biella, A.; Ciuti, C.

    2018-04-01

    We study dynamical properties of dissipative XYZ Heisenberg lattices where anisotropic spin-spin coupling competes with local incoherent spin flip processes. In particular, we explore a region of the parameter space where dissipative magnetic phase transitions for the steady state have been recently predicted by mean-field theories and exact numerical methods. We investigate the asymptotic decay rate towards the steady state both in 1D (up to the thermodynamical limit) and in finite-size 2D lattices, showing that critical dynamics does not occur in 1D, but it can emerge in 2D. We also analyze the behavior of individual homodyne quantum trajectories, which reveal the nature of the transition.

  14. Lattice dynamics of γ--Ce

    International Nuclear Information System (INIS)

    Gould, T.A.

    1978-08-01

    The phonon and magnetic measurements described in the thesis produced the following significant results concerning the lattice dynamical and magnetic properties of γ-Ce. The phonon spectrum is relatively soft, which is consistent with results obtained for CeSn 3 . The L [110] and T [111] branches of the dispersion curve are anomalous. The C 11 and C 44 elastic constants are quite close in value. No discrete magnetic excitations were observed. The magnetic scattering is qualitatively similar to the results from Ce 0 . 74 Th 0 . 26 , however, GAMMA/sub Ce/ less than GAMMA/sub Ce-Th/. The various lattice dynamical and magnetic similarities among γ-Ce, CeSn 3 , and Ce 0 . 74 Th 0 . 26 are mixed valence compounds. Therefore, a complete theoretical description of the observed properties of Ce and its compounds may provide a basis for understanding a whole class of mixed valence materials

  15. Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa

    KAUST Repository

    Geng, Hua Y.; Hoffmann, R.; Wu, Q.

    2015-01-01

    to estimate the well depth and the potential barriers that must be overcome when the crystal melts. Inclusion of nuclear quantum effects (NQE) using path integral molecular dynamics (PIMD) predicts that both superheating limit and melting temperature

  16. Diffusion of particles over dynamically disordered lattice

    Czech Academy of Sciences Publication Activity Database

    Tarasenko, Alexander; Jastrabík, Lubomír

    2011-01-01

    Roč. 13, č. 6 (2011), s. 2300-2306 ISSN 1463-9076 R&D Projects: GA AV ČR KAN301370701; GA MŠk(CZ) 1M06002 Institutional research plan: CEZ:AV0Z10100522 Keywords : diffusion * Monte Carlo simulations * dynamic disordered lattice Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.573, year: 2011

  17. Dynamic High Pressure Study of Chemistry and Physics of Molecular Materials

    Science.gov (United States)

    Jezowski, Sebastian Ryszard

    Both temperature and pressure control and influence the packing of molecules in crystalline phases. Our molecular simulations indicate that at ambient pressure, the cubic polymorph of tetracyanoethylene, TCNE, is the energetically stable form up to ˜ 160 K. The observed transition from the cubic to the monoclinic polymorph occurs however only at temperatures above ˜ 318 K due to the large transition barrier. The temperature-induced phase transition in TCNE studied with high-resolution IR spectroscopy is explained in terms of the increased vibrational entropy in the crystals of the monoclinic polymorph. Based upon the inverted design of the Merril-Bassett Diamond Anvil Cell, an improved, second generation dynamic Diamond Anvil Cell was developed. Based on the fluorescence of ruby crystals, we were able to demonstrate that the pressure variation range can be further increased at least up to 7 kbar and that the dynamic pressure compression of up to 1400 GPa/s can be achieved. A new class of mechanophoric system, bis-anthracene, BA, and its photoisomer, PI, is shown to respond reversibly to a mild, static pressure induced by a Diamond Anvil Cell as well as to shear deformation based on absorption spectroscopic measurements. The forward reaction occurs upon illumination with light while the back-reaction may be accelerated upon heating or mechanical stress, coupled to a rehybridization on four equivalent carbon atoms. It is an intriguing result as high pressure stabilizes the photodimerized species in related systems. Our molecular volume simulations ruled out significant differences in the volumes between bis-anthracene and its photoisomer. Kinetic absorption measurements at several different pressures reveal a negative volume of activation in the exothermic back-reaction at room temperature. Through a series of temperature-dependent kinetic measurements it is shown that the barrier of activation for the back-reaction is reduced by more than an order of magnitude at

  18. Lattice dynamics of sapphire (corundum). Pt. 2

    International Nuclear Information System (INIS)

    Kappus, W.

    1975-01-01

    Theoretical models of the lattice dynamics of sapphire (α - Al 2 O 3 ), based on the assumption of rigid ions, have been fitted to measured phonons at the Gamma-point of the Brillouin zone. Short range interactions were taken into account by assuming 2-body interactions between touching ions. Additional 3-body interactions could not improve the fit significantly. Calculated dispersion curves are presented and compared with inelastic neutron scattering data. A good agreement for branches along the trigonal axis can be stated. (orig.) [de

  19. Quantitative Imaging of Turbulent Mixing Dynamics in High-Pressure Fuel Injection to Enable Predictive Simulations of Engine Combustion

    Energy Technology Data Exchange (ETDEWEB)

    Frank, Jonathan H. [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Reacting Flows Dept.; Pickett, Lyle M. [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Engine Combustion Dept.; Bisson, Scott E. [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Remote Sensing and Energetic Materials Dept.; Patterson, Brian D. [Sandia National Lab. (SNL-CA), Livermore, CA (United States). combustion Chemistry Dept.; Ruggles, Adam J. [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Reacting Flows Dept.; Skeen, Scott A. [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Engine Combustion Dept.; Manin, Julien Luc [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Engine Combustion Dept.; Huang, Erxiong [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Reacting Flows Dept.; Cicone, Dave J. [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Engine Combustion Dept.; Sphicas, Panos [Sandia National Lab. (SNL-CA), Livermore, CA (United States). Engine Combustion Dept.

    2015-09-01

    In this LDRD project, we developed a capability for quantitative high - speed imaging measurements of high - pressure fuel injection dynamics to advance understanding of turbulent mixing in transcritical flows, ignition, and flame stabilization mechanisms, and to provide e ssential validation data for developing predictive tools for engine combustion simulations. Advanced, fuel - efficient engine technologies rely on fuel injection into a high - pressure, high - temperature environment for mixture preparation and com bustion. Howe ver, the dynamics of fuel injection are not well understood and pose significant experimental and modeling challenges. To address the need for quantitative high - speed measurements, we developed a Nd:YAG laser that provides a 5ms burst of pulses at 100 kHz o n a robust mobile platform . Using this laser, we demonstrated s patially and temporally resolved Rayleigh scattering imaging and particle image velocimetry measurements of turbulent mixing in high - pressure gas - phase flows and vaporizing sprays . Quantitativ e interpretation of high - pressure measurements was advanced by reducing and correcting interferences and imaging artifacts.

  20. Ab initio lattice dynamics of metal surfaces

    International Nuclear Information System (INIS)

    Heid, R.; Bohnen, K.-P.

    2003-01-01

    Dynamical properties of atoms on surfaces depend sensitively on their bonding environment and thus provide valuable insight into the local geometry and chemical binding at the boundary of a solid. Density-functional theory provides a unified approach to the calculation of structural and dynamical properties from first principles. Its high accuracy and predictive power for lattice dynamical properties of semiconductor surfaces has been demonstrated in a previous article by Fritsch and Schroeder (Phys. Rep. 309 (1999) 209). In this report, we review the state-of-the-art of these ab initio approaches to surface dynamical properties of metal surfaces. We give a brief introduction to the conceptual framework with focus on recent advances in computational procedures for the ab initio linear-response approach, which have been a prerequisite for an efficient treatment of surface dynamics of noble and transition metals. The discussed applications to clean and adsorbate-covered surfaces demonstrate the high accuracy and reliability of this approach in predicting detailed microscopic properties of the phonon dynamics for a wide range of metallic surfaces

  1. Lattice dynamics and molecular dynamics simulation of complex materials

    International Nuclear Information System (INIS)

    Chaplot, S.L.

    1997-01-01

    In this article we briefly review the lattice dynamics and molecular dynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have provided microscopic insight into the structure and dynamics, phase transitions and thermodynamical properties of a variety of materials including fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associated with disorder, defects, surfaces, interfaces etc. (author)

  2. Viscosity of high-pressure ice VI and evolution and dynamics of Ganymede

    International Nuclear Information System (INIS)

    Poirier, J.P.; Sotin, C.; Peyronneau, J.

    1981-01-01

    The viscosity of high pressure ice VI has been measured at room temperature and pressures of 1.1 to 1.2 GPa giving a value of approximately equal to 10 14 P which suggests that solid state convection might have taken place during the early evolution of Ganymede, thus preventing melting and differentiation. Measurements were carried out in a sapphire anvil cell using fine particles to visualize the flow of ice down the radial pressure gradient. (U.K.)

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

    Science.gov (United States)

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

    2018-04-01

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

  4. Lattice stretching bistability and dynamic heterogeneity

    DEFF Research Database (Denmark)

    Christiansen, Peter Leth; Savin, A. V.; Zolotaryuk, A. V.

    2012-01-01

    A simple one-dimensional lattice model is suggested to describe the experimentally observed plateau in force-stretching diagrams for some macromolecules. This chain model involves the nearest-neighbor interaction of a Morse-like potential (required to have a saturation branch) and a harmonic second......-neighbor coupling. Under an external stretching applied to the chain ends, the intersite Morse-like potential results in the appearance of a double-well potential within each chain monomer, whereas the interaction between the second neighbors provides a homogeneous bistable (degenerate) ground state, at least...... stretched bonds with a double-well potential. This case allows us to explain the existence of a plateau in the force-extension diagram for DNA and α-helix protein. Finally, the soliton dynamics are studied in detail....

  5. Dynamic high pressure induced strong and weak hydrogen bonds enhanced by pre-resonance stimulated Raman scattering in liquid water.

    Science.gov (United States)

    Wang, Shenghan; Fang, Wenhui; Li, Fabing; Gong, Nan; Li, Zhanlong; Li, Zuowei; Sun, Chenglin; Men, Zhiwei

    2017-12-11

    355 nm pulsed laser is employed to excite pre-resonance forward stimulated Raman scattering (FSRS) of liquid water at ambient temperature. Due to the shockwave induced dynamic high pressure, the obtained Raman spectra begin to exhibit double peaks distribution at 3318 and 3373 cm -1 with the input energy of 17 mJ,which correspond with OH stretching vibration with strong and weak hydrogen (H) bonds. With laser energy rising from 17 to 27 mJ, the Stokes line at 3318 cm -1 shifts to 3255 and 3230 cm -1 because of the high pressure being enlarged. When the energy is up to 32 mJ, only 3373 cm -1 peak exists. The strong and weak H bond exhibit quite different energy dependent behaviors.

  6. Lattice dynamics and lattice thermal conductivity of thorium dicarbide

    Energy Technology Data Exchange (ETDEWEB)

    Liao, Zongmeng [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200241 (China); Huai, Ping, E-mail: huaiping@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Qiu, Wujie [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200241 (China); State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Ke, Xuezhi, E-mail: xzke@phy.ecnu.edu.cn [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200241 (China); Zhang, Wenqing [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Zhu, Zhiyuan [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)

    2014-11-15

    The elastic and thermodynamic properties of ThC{sub 2} with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C{sub 2} dimer in ThC{sub 2} is similar to that of a free standing C{sub 2} dimer. This indicates that the C{sub 2} dimer in ThC{sub 2} is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC{sub 2} was calculated by means of the Debye–Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC{sub 2} contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.

  7. High pressure X-ray studies

    International Nuclear Information System (INIS)

    Sikka, S.K.

    1981-01-01

    High pressure research has already led to new insights in the physical properties of materials and at times to the synthesis of new ones. In all this, X-ray diffraction has been a valuable diagnostic experimental tool. In particular, X-rays in high pressure field have been used (a) for crystallographic identification of high pressure polymorphs and (b) for study of the effect of pressure on lattice parameters and volume under isothermal conditions. The results in the area (a) are reviewed. The techniques of applying high pressures are described. These include both static and dynamic shockwave X-ray apparatus. To illustrate the effect of pressure, some of the pressure induced phase transitions in pure metals are described. It has been found that there is a clear trend for elements in any group of the periodic table to adopt similar structures at high pressures. These studies have enabled to construct generalized phase diagrams for many groups. In the case of alloys, the high pressure work done on Ti-V alloys is presented. (author)

  8. Circular dichroism and site-directed spin labeling reveal structural and dynamical features of high-pressure states of myoglobin

    Science.gov (United States)

    Lerch, Michael T.; Horwitz, Joseph; McCoy, John; Hubbell, Wayne L.

    2013-01-01

    Excited states of proteins may play important roles in function, yet are difficult to study spectroscopically because of their sparse population. High hydrostatic pressure increases the equilibrium population of excited states, enabling their characterization [Akasaka K (2003) Biochemistry 42:10875–85]. High-pressure site-directed spin-labeling EPR (SDSL-EPR) was developed recently to map the site-specific structure and dynamics of excited states populated by pressure. To monitor global secondary structure content by circular dichroism (CD) at high pressure, a modified optical cell using a custom MgF2 window with a reduced aperture is introduced. Here, a combination of SDSL-EPR and CD is used to map reversible structural transitions in holomyoglobin and apomyoglobin (apoMb) as a function of applied pressure up to 2 kbar. CD shows that the high-pressure excited state of apoMb at pH 6 has helical content identical to that of native apoMb, but reversible changes reflecting the appearance of a conformational ensemble are observed by SDSL-EPR, suggesting a helical topology that fluctuates slowly on the EPR time scale. Although the high-pressure state of apoMb at pH 6 has been referred to as a molten globule, the data presented here reveal significant differences from the well-characterized pH 4.1 molten globule of apoMb. Pressure-populated states of both holomyoglobin and apoMb at pH 4.1 have significantly less helical structure, and for the latter, that may correspond to a transient folding intermediate. PMID:24248390

  9. Ab initio molecular dynamics simulation of structural transformation in zinc blende GaN under high pressure

    International Nuclear Information System (INIS)

    Xiao, H.Y.; Gao, Fei; Zu, X.T.; Weber, W.J.

    2010-01-01

    High-pressure induced zinc blende to rocksalt phase transition in GaN has been investigated by ab initio molecular dynamics method to characterize the transformation mechanism at the atomic level. It was shown that at 100 GPa GaN passes through tetragonal and monoclinic states before rocksalt structure is formed. The transformation mechanism is consistent with that for other zinc blende semiconductors obtained from the same method. Detailed structural analysis showed that there is no bond breaking involved in the phase transition.

  10. Computational Fluid Dynamic Simulation of Single Bubble Growth under High-Pressure Pool Boiling Conditions

    Directory of Open Access Journals (Sweden)

    Janani Murallidharan

    2016-08-01

    Full Text Available Component-scale modeling of boiling is predominantly based on the Eulerian–Eulerian two-fluid approach. Within this framework, wall boiling is accounted for via the Rensselaer Polytechnic Institute (RPI model and, within this model, the bubble is characterized using three main parameters: departure diameter (D, nucleation site density (N, and departure frequency (f. Typically, the magnitudes of these three parameters are obtained from empirical correlations. However, in recent years, efforts have been directed toward mechanistic modeling of the boiling process. Of the three parameters mentioned above, the departure diameter (D is least affected by the intrinsic uncertainties of the nucleate boiling process. This feature, along with its prominence within the RPI boiling model, has made it the primary candidate for mechanistic modeling ventures. Mechanistic modeling of D is mostly carried out through solving of force balance equations on the bubble. Forces incorporated in these equations are formulated as functions of the radius of the bubble and have been developed for, and applied to, low-pressure conditions only. Conversely, for high-pressure conditions, no mechanistic information is available regarding the growth rates of bubbles and the forces acting on them. In this study, we use direct numerical simulation coupled with an interface tracking method to simulate bubble growth under high (up to 45 bar pressure, to obtain the kind of mechanistic information required for an RPI-type approach. In this study, we compare the resulting bubble growth rate curves with predictions made with existing experimental data.

  11. Effect of inhomogeneities on streamer propagation: II. Streamer dynamics in high pressure humid air with bubbles

    International Nuclear Information System (INIS)

    Babaeva, Natalia Yu; Kushner, Mark J

    2009-01-01

    The branching of electric discharge streamers in atmospheric pressure air, dense gases and liquids is a common occurrence whose origins are likely found with many causes, both deterministic and stochastic. One mechanism for streamer branching may be inhomogeneities in the path of a streamer which either divert the streamer (typically a region of lower ionization) or produce a new branch (a region of higher ionization). The propagation and branching of streamers in liquids is likely aided by low density inhomogeneities, bubbles; however, modeling of streamers in liquids is made difficult by the lack of transport coefficients. As a first step towards understanding the propagation and branching of streamers in liquids, we investigated the consequences of random inhomogeneities in the form of low pressure bubbles on the propagation of streamers in high pressure humid air. By virtue of their lower density, bubbles have larger E/N (electric field/gas number density) than the ambient gas with larger rates of ionization. The intersection of a streamer with a bubble will focus the plasma into the bubble by virtue of that higher rate of ionization but the details of the interaction depend on the relative sizes of the bubble and streamer. When a streamer intersects a field of bubbles, the large E/N in the bubble avalanches seed electrons produced by photoionization from the streamer. Each bubble then launches both a negative and positive going streamer that may link with those from adjacent bubbles or the original streamer. The total process then appears as streamer branching.

  12. Model for lattice dynamics of hexagonal close packed metals

    Energy Technology Data Exchange (ETDEWEB)

    Singh, R K [Tata Inst. of Fundamental Research, Bombay (India); Kumar, S [Meerut Coll. (India). Dept. of Physics

    1977-11-19

    A lattice dynamical model, which satisfies the requirements of translational invariance as well as the static equilibrium of hexagonal close packed lattice, has been proposed and applied to study the phonon dispersion relations in magnesium. The results revealed by this model have been claimed to be better than earlier ones.

  13. Lattice dynamics of a- Si3N4

    International Nuclear Information System (INIS)

    Schulz, P.A.B.; Silva, C.E.T.G. da

    1984-01-01

    We introduce a model for the lattice dynamics of SI 3 N 4 in its amorphous phase. This model is based on a Born hamiltonian, solved in the Bethe lattice approximation. We included the local vicinity until third nearest neighbours, building up the central cluster. (M.W.O.) [pt

  14. Modelling the Dynamic Interaction Power System Lamp - Application to High Pressure Mercury Gas Discharge Lamps

    OpenAIRE

    ZIANE, M.; MEDLES, K.; ADJOUDJ, M.; MILOUA, F.; DAMELINCOURT, J. J.; TILMATINE, A.

    2007-01-01

    The aim of this paper is to study the dynamic behaviour of a plant constituted by an electrical power system and a gas discharge lamp, this latter, increasingly used in street lighting, remains a nonlinear load element. Various approaches are used to represent it, one is the approximation of the discharge represented by a hot "channel", which verifies the assumption of local thermodynamic equilibrium [LTE] or the polynomial form of the conductance variation. A calculation procedure, based on ...

  15. Dynamic calibration of piezoelectric transducers for ballistic high-pressure measurement

    Directory of Open Access Journals (Sweden)

    Elkarous Lamine

    2016-01-01

    Full Text Available The development of a dynamic calibration standard for high-amplitude pressure piezoelectric transducers implies the implementation of a system which can provide reference pressure values with known characteristics and uncertainty. The reference pressure must be issued by a sensor, as a part of a measuring chain, with a guaranteed traceability to an international standard. However, this operation has not been completely addressed yet until today and is still calling further investigations. In this paper, we introduce an experimental study carried out in order to contribute to current efforts for the establishment of a reference dynamic calibration method. A suitable practical calibration method based on the calculation of the reference pressure by measurement of the displacement of the piston in contact with an oil-filled cylindrical chamber is presented. This measurement was achieved thanks to a high speed camera and an accelerometer. Both measurements are then compared. In the first way, pressure was generated by impacting the piston with a free falling weight and, in the second way, with strikers of known weights and accelerated to the impact velocities with an air gun. The aim of the experimental setup is to work out a system which may generate known hydraulic pressure pulses with high-accuracy and known uncertainty. Moreover, physical models were also introduced to consolidate the experimental study. The change of striker’s velocities and masses allows tuning the reference pressure pulses with different shapes and, therefore, permits to sweep a wide range of magnitudes and frequencies.

  16. Lattice dynamics and thermal diffuse scattering for molecular crystals

    International Nuclear Information System (INIS)

    Kroon, P.A.

    1977-01-01

    Thermal diffuse scattering (TDS) corrections on the observed reflection intensities in the accurate determination of crystal structures by X-ray diffraction are emphasized. A lattice-dynamical model and procedure for lattice-dynamical calculations are set up. Expression for first- and second-order TDS intensity distributions are derived. A comparison with other models is made. First-order TDS corrections for naphtalene at 100 K are presented

  17. High pressures in room evacuation processes and a first approach to the dynamics around unconscious pedestrians

    Science.gov (United States)

    Cornes, F. E.; Frank, G. A.; Dorso, C. O.

    2017-10-01

    Clogging raises as the principal phenomenon during many evacuation processes of pedestrians in an emergency situation. As people push to escape from danger, compression forces may increase to harming levels. Many individuals might fall down, while others will try to dodge the fallen people, or, simply pass through them. We studied the dynamics of the crowd for these situations, in the context of the "social force model". We modeled the unconscious (fallen) pedestrians as inanimate bodies that can be dodged (or not) by the surrounding individuals. We found that new morphological structures appear along the evacuating crowd. Under specific conditions, these structures may enhance the evacuation performance. The pedestrian's willings for either dodging or passing through the unconscious individuals play a relevant role in the overall evacuation performance.

  18. Dynamical behaviour of the coupled diffusion map lattice

    International Nuclear Information System (INIS)

    Wei Wang; Cerdeira, H.A.

    1993-10-01

    In this paper we report the dynamical study of a coupled diffusive map lattice with the coupling between the elements only through the bifurcation parameter of the mapping function. The diffusive process of the lattice from an initially random distribution state to a homogeneous one and the stable range of the diffusive homogeneous attractor are discussed. For various coupling strengths we find that there are several types of spatio-temporal structures. In addition, the evolution of the lattice into chaos is studied and a largest Lyapunov exponent is used to characterize the dynamical behaviour. (author). 22 refs, 9 figs

  19. Observation of a New High-Pressure Solid Phase in Dynamically Compressed Aluminum

    Science.gov (United States)

    Polsin, D. N.

    2017-10-01

    Aluminum is ideal for testing theoretical first-principles calculations because of the relative simplicity of its atomic structure. Density functional theory (DFT) calculations predict that Al transforms from an ambient-pressure, face-centered-cubic (fcc) crystal to the hexagonal close-packed (hcp) and body-centered-cubic (bcc) structures as it is compressed. Laser-driven experiments performed at the University of Rochester's Laboratory for Laser Energetics and the National Ignition Facility (NIF) ramp compressed Al samples to pressures up to 540 GPa without melting. Nanosecond in-situ x-ray diffraction was used to directly measure the crystal structure at pressures where the solid-solid phase transformations of Al are predicted to occur. Laser velocimetry provided the pressure in the Al. Our results show clear evidence of the fcc-hcp and hpc-bcc transformations at 216 +/- 9 GPa and 321 +/- 12 GPa, respectively. This is the first experimental in-situ observation of the bcc phase in compressed Al and a confirmation of the fcc-hcp transition previously observed under static compression at 217 GPa. The observations indicate these solid-solid phase transitions occur on the order of tens of nanoseconds time scales. In the fcc-hcp transition we find the original texture of the sample is preserved; however, the hcp-bcc transition diminishes that texture producing a structure that is more polycrystalline. The importance of this dynamic is discussed. The NIF results are the first demonstration of x-ray diffraction measurements at two different pressures in a single laser shot. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

  20. On non local elasticity and its relation with lattice dynamics

    International Nuclear Information System (INIS)

    Idiodi, J.O.A.

    1984-11-01

    In this paper we have modelled a three-dimensional discrete lattice by a nonlocal continuum which possesses dispersive phonons. Previous efforts in the development of non-local theories appear not to have paid much attention to establishing actual contact with the nontrivial models frequently employed in lattice dynamics. As a first attempt in this direction, we present in this paper explicit results for the form of a non-local stress-tensor that describes exactly the lattice dynamical model of Gazis, Herman and Wallis. This model takes into account angular stiffness forces involving consecutive nearest neighbours forming a right angle at equilibrium. In addition, a general result for the surface eigenmodes of a semi-finite isotropic medium is derived. One of the justifications for this kind of study is the simpler approach it offers to the problems of interest in lattice dynamics. (author)

  1. Topology in dynamical lattice QCD simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gruber, Florian

    2012-08-20

    Lattice simulations of Quantum Chromodynamics (QCD), the quantum field theory which describes the interaction between quarks and gluons, have reached a point were contact to experimental data can be made. The underlying mechanisms, like chiral symmetry breaking or the confinement of quarks, are however still not understood. This thesis focuses on topological structures in the QCD vacuum. Those are not only mathematically interesting but also closely related to chiral symmetry and confinement. We consider methods to identify these objects in lattice QCD simulations. Based on this, we explore the structures resulting from different discretizations and investigate the effect of a very strong electromagnetic field on the QCD vacuum.

  2. Topology in dynamical lattice QCD simulations

    International Nuclear Information System (INIS)

    Gruber, Florian

    2012-01-01

    Lattice simulations of Quantum Chromodynamics (QCD), the quantum field theory which describes the interaction between quarks and gluons, have reached a point were contact to experimental data can be made. The underlying mechanisms, like chiral symmetry breaking or the confinement of quarks, are however still not understood. This thesis focuses on topological structures in the QCD vacuum. Those are not only mathematically interesting but also closely related to chiral symmetry and confinement. We consider methods to identify these objects in lattice QCD simulations. Based on this, we explore the structures resulting from different discretizations and investigate the effect of a very strong electromagnetic field on the QCD vacuum.

  3. OPTIMIZING THE DYNAMIC APERTURE FOR TRIPLE BEND ACHROMATIC LATTICES

    International Nuclear Information System (INIS)

    KRAMER, S.L.; BENGTSSON, J.

    2006-01-01

    The Triple Bend Achromatic (TBA) lattice has the potential for lower natural emittance per period than the Double Bend Achromatic (DBA) lattice for high brightness light sources. However, the DBA has been chosen for 3rd generation light sources more often due to the higher number of undulator straight section available for a comparable emittance. The TBA has considerable flexibility in linear optics tuning while maintaining this emittance advantage. We have used the tune and chromaticity flexibility of a TBA lattice to minimize the lowest order nonlinearities to implement a 3rd order achromatic tune, while maintaining a constant emittance. This frees the geometric sextupoles to counter the higher order nonlinearities. This procedure is being used to improve the nonlinear dynamics of the TBA as a proposed lattice for NSLS-II facility. The flexibility of the TBA lattice will also provide for future upgrade capabilities of the beam parameters

  4. Microscopic theory for coupled atomistic magnetization and lattice dynamics

    Science.gov (United States)

    Fransson, J.; Thonig, D.; Bessarab, P. F.; Bhattacharjee, S.; Hellsvik, J.; Nordström, L.

    2017-12-01

    A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known interatomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double-antiferromagnetic materials, as well as charge density waves induced by a nonuniform spin structure, are given. In the final parts, coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and a damped driven mechanical oscillator for the ionic motion. It is important to notice, however, that these equations comprise contributions that couple these descriptions into one unified formulation. Finally, Kubo-like expressions for

  5. Lattice gas simulations of dynamical geometry in one dimension.

    Science.gov (United States)

    Love, Peter J; Boghosian, Bruce M; Meyer, David A

    2004-08-15

    We present numerical results obtained using a lattice gas model with dynamical geometry. The (irreversible) macroscopic behaviour of the geometry (size) of the lattice is discussed in terms of a simple scaling theory and obtained numerically. The emergence of irreversible behaviour from the reversible microscopic lattice gas rules is discussed in terms of the constraint that the macroscopic evolution be reproducible. The average size of the lattice exhibits power-law growth with exponent at late times. The deviation of the macroscopic behaviour from reproducibility for particular initial conditions ('rogue states') is investigated as a function of system size. The number of such 'rogue states' is observed to decrease with increasing system size. Two mean-field analyses of the macroscopic behaviour are also presented. Copyright 2004 The Royal Society

  6. Hyperon-Nulceon Scattering from Fully-Dynamical Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Silas Beane; Paulo Bedaque; Thomas Luu; Konstantinos Orginos; Elizabetta Pallante; Assumpta Parreno; Martin Savage

    2007-10-01

    We present results of the first fully-dynamical lattice QCD determination of hyperon-nucleon scattering. One s-wave phase shift was determined for n{Lambda} scattering in both spin-channels at pion masses of 350, 490, and 590 MeV, and for n{Sigma}^- scattering in both spin channels at pion masses of 490, and 590 MeV. The calculations were performed with domain-wall valence quarks on dynamical, staggered gauge configurations with a lattice spacing of b ~0.125 fm.

  7. Vitreous Anorthite (CaAl2Si2O8) at High Pressure: A First-Principles Molecular Dynamics Study

    Science.gov (United States)

    Ghosh, D. B.; Karki, B. B.

    2017-12-01

    Due to the high abundance of silicates and aluminosilicates inside the earth, their corresponding melts are likely to be one of the key transport agents in the chemical and thermal evolution of our planet and therefore, have long been the subject of investigations. Experimentally, in-situ melt properties of these materials, particularly at high pressure-temperature conditions are extremely difficult to constrain and the corresponding glass phases are considered as analogs. This, however, prohibits one-to-one comparison between the properties of silicate melt and its corresponding glass. With the aim to enable such comparison, we investigate the equation of state and structural properties of CaAl2Si2O8 glass at 300 K as a function of pressure up to 160 GPa from first principles molecular dynamics simulation results. Our results show that at ambient pressure: (i) Si's remain mostly (> 95%) under tetrahedral oxygen surroundings, (ii) unlike anorthite crystal, presence of high coordination (> 4) Al's with 30% abundance, (iii) and significant presence of both non bridging (8%) and triply (17%) coordinated oxygen. In the 0-10 GPa interval, mainly topological changes occur in the Si-O (also Al-O to some extent) surroundings in the cold compressed case in comparison to smooth increase in the average bond distance and coordination in the hot compressed case. Further compression results in gradual increases in: mean coordination, proportion of O-triclusters and increasing appearance of tetrahedral oxgyens, with Si-O (Al-O) reaching 6 (6.5) and O-T > 3 (T=Si and Al) at the highest compression. Due to the absence of kinetic barrier, the hot compressed glasses consistently produce greater densities and higher coordination numbers than the cold compression cases. Decompressed glasses show irreversible compaction along with retention of high coordination species when decompressed from > 10 GPa and degree of irreversibility depends on the peak pressure of decompression. These

  8. Correlative and dynamic imaging of the hatching biology of Schistosoma japonicum from eggs prepared by high pressure freezing.

    Directory of Open Access Journals (Sweden)

    Malcolm K Jones

    Full Text Available BACKGROUND: Schistosome eggs must traverse tissues of the intestine or bladder to escape the human host and further the life cycle. Escape from host tissues is facilitated by secretion of immuno-reactive molecules by eggs and the formation of an intense strong granulomatous response by the host which acts to exclude the egg into gut or bladder lumens. Schistosome eggs hatch on contact with freshwater, but the mechanisms of activation and hatching are poorly understood. In view of the lack of knowledge of the behaviour of egg hatching in schistosomes, we undertook a detailed dynamic and correlative study of the hatching biology of Schistosoma japonicum. METHODOLOGY/PRINCIPAL FINDINGS: Hatching eggs of S. japonicum were studied using correlative light and electron microscopy (EM. The hatching behaviour was recorded by video microscopy. EM preparative methods incorporating high pressure freezing and cryo-substitution were used to investigate ultrastructural features of the miracidium and extra-embryonic envelopes in pre-activated and activated eggs, and immediately after eggshell rupture. Lectin cytochemistry was performed on egg tissues to investigate subcellular location of specific carbohydrate groups. CONCLUSIONS/SIGNIFICANCE: The hatching of S. japonicum eggs is a striking phenomenon, whereby the larva is liberated explosively while still encapsulated within its sub-shell envelopes. The major alterations that occur in the egg during activation are scission of the outer envelope-eggshell boundary, autolysis of the cellular inner envelope, and likely hydration of abundant complex and simple polysaccharides in the lacunal space between the miracidial larva and surrounding envelopes. These observations on hatching provide insight into the dynamic activity of the eggs and the biology of schistosomes within the host.

  9. Kink dynamics in a topological φ4 lattice

    Science.gov (United States)

    Adib, A. B.; Almeida, C. A. S.

    2001-09-01

    Recently proposed was a discretization for nonlinear Klein-Gordon field theories in which the resulting lattice preserves the topological (Bogomol'nyi) lower bound on the kink energy and, as a consequence, has no Peierls-Nabarro barrier even for large spatial discretizations (h~1.0). It was then suggested that these ``topological discrete systems'' are a natural choice for the numerical study of continuum kink dynamics. Giving particular emphasis to the φ4 theory, we numerically investigate kink-antikink scattering and breather formation in these topological lattices. Our results indicate that, even though these systems are quite accurate for studying free kinks in coarse lattices, for legitimate dynamical kink problems the accuracy is rather restricted to fine lattices (h~0.1). We suggest that this fact is related to the breaking of the Bogomol'nyi bound during the kink-antikink interaction, where the field profile loses its static property as required by the Bogomol'nyi argument. We conclude, therefore, that these lattices are not suitable for the study of more general kink dynamics, since a standard discretization is simpler and has effectively the same accuracy for such resolutions.

  10. First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

    Science.gov (United States)

    Tadano, Terumasa; Tsuneyuki, Shinji

    2018-04-01

    We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

  11. Optical spectra and lattice dynamics of molecular crystals

    CERN Document Server

    Zhizhin, GN

    1995-01-01

    The current volume is a single topic volume on the optical spectra and lattice dynamics of molecular crystals. The book is divided into two parts. Part I covers both the theoretical and experimental investigations of organic crystals. Part II deals with the investigation of the structure, phase transitions and reorientational motion of molecules in organic crystals. In addition appendices are given which provide the parameters for the calculation of the lattice dynamics of molecular crystals, procedures for the calculation of frequency eigenvectors of utilizing computers, and the frequencies and eigenvectors of lattice modes for several organic crystals. Quite a large amount of Russian literature is cited, some of which has previously not been available to scientists in the West.

  12. Inelastic neutron scattering and lattice dynamics of minerals

    Indian Academy of Sciences (India)

    We review current research on minerals using inelastic neutron scattering and lattice dynamics calculations. Inelastic neutron scattering studies in combination with first principles and atomistic calculations provide a detailed understanding of the phonon dispersion relations, density of states and their manifestations in ...

  13. Inelastic neutron scattering and lattice dynamics of minerals

    Indian Academy of Sciences (India)

    Abstract. We review current research on minerals using inelastic neutron scattering and lattice dynamics calculations. Inelastic neutron scattering studies in combination with first principles and atomistic calculations provide a detailed understanding of the phonon dispersion relations, density of states and their ...

  14. Local field corrections in the lattice dynamics of chromium | Ndukwe ...

    African Journals Online (AJOL)

    This work extends the inclusion of local field corrections in the calculation of the phonon dispersion curves to the transition metal, chromium (Cr3+) using the formalism of lattice dynamics based on the transition metal model potential approach in the adiabatic and hatmonic approximations. The results obtained here have a ...

  15. Anisotropic Born-Mayer potential in lattice dynamics of Vanadium

    International Nuclear Information System (INIS)

    Onwuagba, B.N.

    1988-01-01

    A microscopic theory of the lattice dynamics of the transition metal vanadium is developed based on the Animalu's transition metal model potential (TMMP). The Born-Mayer potential associated with the distribution of the transition metal d-electrons is treated as anisotropic. Good agreement with experimental phonon dispersion curves longitudinal branches in the [111] direction

  16. A new simulation algorithm for lattice QCD with dynamical quarks

    CERN Document Server

    Bunk, B.; Jegerlehner, B.; Luscher, M.; Simma, H.; Sommer, R.; Bunk, B; Jansen, K; Jegerlehner, B; Luscher, M; Simma, H

    1994-01-01

    A previously introduced multi-boson technique for the simulation of QCD with dynamical quarks is described and some results of first test runs on a 6^3\\times12 lattice with Wilson quarks and gauge group SU(2) are reported.

  17. Nonlinear dynamics of ultracold gases in double-well lattices

    International Nuclear Information System (INIS)

    Yukalov, V I; Yukalova, E P

    2009-01-01

    An ultracold gas is considered, loaded into a lattice, each site of which is formed by a double-well potential. Initial conditions, after the loading, correspond to a nonequilibrium state. The nonlinear dynamics of the system, starting with a nonequilibrium state, is analysed in the local-field approximation. The importance of taking into account attenuation, caused by particle collisions, is emphasized. The presence of this attenuation dramatically influences the system dynamics

  18. Lattice dynamical appraisal of the anisotropic Debye-Waller factors in graphite lattice

    International Nuclear Information System (INIS)

    Haridasan, T.M.; Sathyamurthy, G.

    1989-12-01

    The Debye-Waller factors in graphite for the atomic motions within the basal plane and also across the basal planes have been calculated using the various lattice dynamical models available to date and a critical comparison is made with the existing experimental data from X ray and neutron scattering studies. The present study reveals the need for further investigation on the nature of atomic motion across the basal planes. (author). 15 refs, 1 tab

  19. Lattice dynamics of femtosecond laser-excited antimony

    Energy Technology Data Exchange (ETDEWEB)

    Abdel-Fattah, Mahmoud Hanafy [Applied Research Center, Old Dominion University, Newport News, VA 23606 (United States); Department of Electrical and Computer Engineering, Old Dominion University, Norfolk, VA 23529 (United States); Bugayev, Aleksey [Applied Research Center, Old Dominion University, Newport News, VA 23606 (United States); Elsayed-Ali, Hani E., E-mail: helsayed@odu.edu [Applied Research Center, Old Dominion University, Newport News, VA 23606 (United States); Department of Electrical and Computer Engineering, Old Dominion University, Norfolk, VA 23529 (United States)

    2016-07-01

    Ultrafast electron diffraction is used to probe the lattice dynamics of femtosecond laser-excited antimony thin film. The temporal hierarchies of the intensity and position of diffraction orders are monitored. The femtosecond laser excitation of antimony film was found to lead to initial compression after the laser pulse, which gives way to tension vibrating at new equilibrium displacement. A damped harmonic oscillator model, in which the hot electron-blast force contributes to the driving force of oscillations in lattice spacing, is used to interpret the data. The electron–phonon energy-exchange rate and the electronic Grüneisen parameter were obtained.

  20. Dynamics of an impurity in a one-dimensional lattice

    International Nuclear Information System (INIS)

    Massel, F; Kantian, A; Giamarchi, T; Daley, A J; Törmä, P

    2013-01-01

    We study the non-equilibrium dynamics of an impurity in a harmonic trap that is kicked with a well-defined quasi-momentum, and interacts with a bath of free fermions or interacting bosons in a one-dimensional lattice configuration. Using numerical and analytical techniques we investigate the full dynamics beyond linear response, which allows us to quantitatively characterize states of the impurity in the bath for different parameter regimes. These vary from a tightly bound molecular state in a strongly interacting limit to a polaron (dressed impurity) and a free particle for weak interactions, with composite behaviour in the intermediate regime. These dynamics and different parameter regimes should be readily realizable in systems of cold atoms in optical lattices. (paper)

  1. Effect of temperature and density fluctuations on the spatially heterogeneous dynamics of glass-forming Van der Waals liquids under high pressure.

    Science.gov (United States)

    Koperwas, K; Grzybowski, A; Grzybowska, K; Wojnarowska, Z; Sokolov, A P; Paluch, M

    2013-09-20

    In this Letter, we show how temperature and density fluctuations affect the spatially heterogeneous dynamics at ambient and elevated pressures. By using high-pressure experimental data for van der Waals liquids, we examine contributions of the temperature and density fluctuations to the dynamics heterogeneity. We show that the dynamic heterogeneity decreases significantly with increasing pressure at a constant structural relaxation time (isochronal condition), while the broadening of the relaxation spectrum remains constant. This observation questions the relationship between spectral broadening and dynamic heterogeneity.

  2. Rapid, dynamic segregation of core forming melts: Results from in-situ High Pressure- High Temperature X-ray Tomography

    Science.gov (United States)

    Watson, H. C.; Yu, T.; Wang, Y.

    2011-12-01

    The timing and mechanisms of core formation in the Earth, as well as in Earth-forming planetesimals is a problem of significant importance in our understanding of the early evolution of terrestrial planets . W-Hf isotopic signatures in meteorites indicate that core formation in small pre-differentiated planetesimals was relatively rapid, and occurred over the span of a few million years. This time scale is difficult to achieve by percolative flow of the metallic phase through a silicate matrix in textural equilibrium. It has been suggested that during this active time in the early solar system, dynamic processes such as impacts may have caused significant deformation in the differentiating planetesimals, which could lead to much higher permeability of the core forming melts. Here, we have measured the change in permeability of core forming melts in a silicate matrix due to deformation. Mixtures of San Carlos olivine and FeS close to the equilibrium percolation threshold (~5 vol%FeS) were pre-synthesized to achieve an equilibrium microstructure, and then loaded into the rotational Drickamer apparatus at GSE-CARS, sector 13-BMD, at the Advanced Photon Source (Argonne National Laboratory). The samples were subsequently pressed to ~2GPa, and heated to 1100°C. Alternating cycles of rotation to collect X-ray tomography images, and twisting to deform the sample were conducted until the sample had been twisted by 1080°. Qualitative and quantitative analyses were performed on the resulting 3-dimensional x-ray tomographic images to evaluate the effect of shear deformation on permeability and migration velocity. Lattice-Boltzmann simulations were conducted, and show a marked increase in the permeability with increasing deformation, which would allow for much more rapid core formation in planetesimals.

  3. A lattice with no transition and large dynamic aperture

    International Nuclear Information System (INIS)

    Guignard, G.

    1989-01-01

    In the case of a one-ring high-energy scheme for an advanced hadron facility, beam losses can be reduced if the ring lattice accomodates the beam from injection to maximum energy without crossing the transition. Since there is no synchrotron booster in such a scheme and the injection energy is relatively low, this requirement implies a negative compaction factor and an imaginary transition energy. This can be achieved by making the horizontal dispersion negative in some regions of the arcs so that the average value taken in the dipoles is globally also negative. Such a modulation of the dispersion may result in an increasing difficulty to obtain a large enough dynamic aperture in the presence of sextupoles. A careful optimization is therefore necessary and the possibility of modifying the linear lattice in order to include the requirements associated with chromaticity adjustments has to be studied. This paper summarizes the work done along this line and based on previous searches for a race track lattice that can be used in a hadron facility main ring. It describes an alternative lattice design, which tends to minimize the effects of the nonlinear aberrations introduced by sextupoles and to achieve a large dynamic aperture, keeping the betatron amplitudes as low as possible. 7 refs., 6 figs., 1 tab

  4. Dynamical Aperture Control in Accelerator Lattices With Multipole Potentials

    CERN Document Server

    Morozov, I

    2017-01-01

    We develop tools for symbolic representation of a non-linear accelerator model and analytical methods for description of non-linear dynamics. Information relevant to the dynamic aperture (DA) is then obtained from this model and can be used for indirect DA control or as a complement to direct numerical optimization. We apply two analytical methods and use multipole magnets to satisfy derived analytical constraints. The accelerator model is represented as a product of unperturbed and perturbed exponential operators with the exponent of the perturbed operator given as a power series in the perturbation parameter. Normal forms can be applied to this representation and the lattice parameters are used to control the normal form Hamiltonian and normal form transformation. Hamiltonian control is used to compute a control term or controlled operator. Lattice parameters are then fitted to satisfy the imposed control constraints. Theoretical results, as well as illustrative examples, are presented.

  5. Lattice fluid dynamics from perfect discretizations of continuum flows

    International Nuclear Information System (INIS)

    Katz, E.; Wiese, U.

    1998-01-01

    We use renormalization group methods to derive equations of motion for large scale variables in fluid dynamics. The large scale variables are averages of the underlying continuum variables over cubic volumes and naturally exist on a lattice. The resulting lattice dynamics represents a perfect discretization of continuum physics, i.e., grid artifacts are completely eliminated. Perfect equations of motion are derived for static, slow flows of incompressible, viscous fluids. For Hagen-Poiseuille flow in a channel with a square cross section the equations reduce to a perfect discretization of the Poisson equation for the velocity field with Dirichlet boundary conditions. The perfect large scale Poisson equation is used in a numerical simulation and is shown to represent the continuum flow exactly. For nonsquare cross sections one can use a numerical iterative procedure to derive flow equations that are approximately perfect. copyright 1998 The American Physical Society

  6. Single-Particle Quantum Dynamics in a Magnetic Lattice

    Energy Technology Data Exchange (ETDEWEB)

    Venturini, Marco

    2001-02-01

    We study the quantum dynamics of a spinless charged-particle propagating through a magnetic lattice in a transport line or storage ring. Starting from the Klein-Gordon equation and by applying the paraxial approximation, we derive a Schroedinger-like equation for the betatron motion. A suitable unitary transformation reduces the problem to that of a simple harmonic oscillator. As a result we are able to find an explicit expression for the particle wavefunction.

  7. Using Modelica to investigate the dynamic behaviour of the German national standard for high pressure natural gas flow metering

    International Nuclear Information System (INIS)

    Von der Heyde, M; Schmitz, G; Mickan, B

    2016-01-01

    This paper presents a computational model written in Modelica for the high pressure piston prover (HPPP) used as the national primary standard for high pressure natural gas flow metering in Germany. With a piston prover the gas flow rate is determined by measuring the time a piston needs to displace a certain volume of gas in a cylinder. Fluctuating piston velocity during measurement can be a significant source of uncertainty if not considered in an appropriate way. The model was built to investigate measures for the reduction of this uncertainty. Validation shows a good compliance of the piston velocity in the model with measured data for certain volume flow rates. Reduction of the piston weight, variation of the start valve switching time and integration of a flow straightener were found to reduce the piston velocity fluctuations in the model significantly. The fast and cost effective generation of those results shows the strength of the used modelling approach. (paper)

  8. Slow dynamics in translation-invariant quantum lattice models

    Science.gov (United States)

    Michailidis, Alexios A.; Žnidarič, Marko; Medvedyeva, Mariya; Abanin, Dmitry A.; Prosen, Tomaž; Papić, Z.

    2018-03-01

    Many-body quantum systems typically display fast dynamics and ballistic spreading of information. Here we address the open problem of how slow the dynamics can be after a generic breaking of integrability by local interactions. We develop a method based on degenerate perturbation theory that reveals slow dynamical regimes and delocalization processes in general translation invariant models, along with accurate estimates of their delocalization time scales. Our results shed light on the fundamental questions of the robustness of quantum integrable systems and the possibility of many-body localization without disorder. As an example, we construct a large class of one-dimensional lattice models where, despite the absence of asymptotic localization, the transient dynamics is exceptionally slow, i.e., the dynamics is indistinguishable from that of many-body localized systems for the system sizes and time scales accessible in experiments and numerical simulations.

  9. Topological dynamics of gyroscopic and Floquet lattices from Newton's laws

    Science.gov (United States)

    Lee, Ching Hua; Li, Guangjie; Jin, Guliuxin; Liu, Yuhan; Zhang, Xiao

    2018-02-01

    Despite intense interest in realizing topological phases across a variety of electronic, photonic, and mechanical platforms, the detailed microscopic origin of topological behavior often remains elusive. To bridge this conceptual gap, we show how hallmarks of topological modes—boundary localization and chirality—emerge from Newton's laws in mechanical topological systems. We first construct a gyroscopic lattice with analytically solvable edge modes, and show how the Lorentz and spring restoring forces conspire to support very robust "dangling bond" boundary modes. The chirality and locality of these modes intuitively emerges from microscopic balancing of restoring forces and cyclotron tendencies. Next, we introduce the highlight of this work, an experimentally realistic mechanical nonequilibrium (Floquet) Chern lattice driven by ac electromagnets. Through appropriate synchronization of the ac driving protocol, the Floquet lattice is "pushed around" by a rotating potential analogous to an object washed ashore by water waves. Besides hosting "dangling bond" chiral modes analogous to the gyroscopic boundary modes, our Floquet Chern lattice also supports peculiar half-period chiral modes with no static analog, i.e., analogs of anomalous Floquet Chern insulators edge modes. With key parameters controlled electronically, our setup has the advantage of being dynamically tunable for applications involving arbitrary Floquet modulations. The physical intuition gleaned from our two prototypical topological systems is applicable not just to arbitrarily complicated mechanical systems, but also photonic and electrical topological setups.

  10. Structure and dynamics of water confined in a graphene nanochannel under gigapascal high pressure: dependence of friction on pressure and confinement.

    Science.gov (United States)

    Yang, Lei; Guo, Yanjie; Diao, Dongfeng

    2017-05-31

    Recently, water flow confined in nanochannels has become an interesting topic due to its unique properties and potential applications in nanofluidic devices. The trapped water is predicted to experience high pressure in the gigapascal regime. Theoretical and experimental studies have reported various novel structures of the confined water under high pressure. However, the role of this high pressure on the dynamic properties of water has not been elucidated to date. In the present study, the structure evolution and interfacial friction behavior of water constrained in a graphene nanochannel were investigated via molecular dynamics simulations. Transitions of the confined water to different ice phases at room temperature were observed in the presence of lateral pressure at the gigapascal level. The friction coefficient at the water/graphene interface was found to be dependent on the lateral pressure and nanochannel height. Further theoretical analyses indicate that the pressure dependence of friction is related to the pressure-induced change in the structure of water and the confinement dependence results from the variation in the water/graphene interaction energy barrier. These findings provide a basic understanding of the dynamics of the nanoconfined water, which is crucial in both fundamental and applied science.

  11. One-loop lattice artifacts of a dynamical charm quark

    Energy Technology Data Exchange (ETDEWEB)

    Athenodorou, Andreas; Sommer, Rainer [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2011-10-15

    For a few observables in O(a) improved lattice QCD, we compute discretization effects arising from the vacuum polarization of a heavy quark at one-loop order. In particular, the force between static quarks, the running coupling in the Schroedinger functional and a related quantity, anti {upsilon}, are considered. Results show that the cutoff effects of a dynamical charm quark are typically smaller than those present in the pure gauge theory. This perturbative result is a good indication that dynamical charm quarks are feasible already now. (orig.)

  12. One-loop lattice artifacts of a dynamical charm quark

    International Nuclear Information System (INIS)

    Athenodorou, Andreas; Sommer, Rainer

    2011-10-01

    For a few observables in O(a) improved lattice QCD, we compute discretization effects arising from the vacuum polarization of a heavy quark at one-loop order. In particular, the force between static quarks, the running coupling in the Schroedinger functional and a related quantity, anti υ, are considered. Results show that the cutoff effects of a dynamical charm quark are typically smaller than those present in the pure gauge theory. This perturbative result is a good indication that dynamical charm quarks are feasible already now. (orig.)

  13. Lattice gas simulations of dynamical geometry in two dimensions.

    Science.gov (United States)

    Klales, Anna; Cianci, Donato; Needell, Zachary; Meyer, David A; Love, Peter J

    2010-10-01

    We present a hydrodynamic lattice gas model for two-dimensional flows on curved surfaces with dynamical geometry. This model is an extension to two dimensions of the dynamical geometry lattice gas model previously studied in one dimension. We expand upon a variation of the two-dimensional flat space Frisch-Hasslacher-Pomeau (FHP) model created by Frisch [Phys. Rev. Lett. 56, 1505 (1986)] and independently by Wolfram, and modified by Boghosian [Philos. Trans. R. Soc. London, Ser. A 360, 333 (2002)]. We define a hydrodynamic lattice gas model on an arbitrary triangulation whose flat space limit is the FHP model. Rules that change the geometry are constructed using the Pachner moves, which alter the triangulation but not the topology. We present results on the growth of the number of triangles as a function of time. Simulations show that the number of triangles grows with time as t(1/3), in agreement with a mean-field prediction. We also present preliminary results on the distribution of curvature for a typical triangulation in these simulations.

  14. Investigation of SSME alternate high pressure fuel turbopump lift-off seal fluid and structural dynamic interaction

    Science.gov (United States)

    Elrod, David A.

    1989-01-01

    The Space Shuttle main engine (SSME) alternate turbopump development program (ATD) high pressure fuel turbopump (HPFTP) design utilizes an innovative lift-off seal (LOS) design that is located in close proximity to the turbine end bearing. Cooling flow exiting the bearing passes through the lift-off seal during steady state operation. The potential for fluid excitation of lift-off seal structural resonances is investigated. No fluid excitation of LOS resonances is predicted. However, if predicted LOS natural frequencies are significantly lowered by the presence of the coolant, pressure oscillations caused by synchronous whirl of the HPFTP rotor may excite a resonance.

  15. Simulation of plume dynamics by the Lattice Boltzmann Method

    Science.gov (United States)

    Mora, Peter; Yuen, David A.

    2017-09-01

    The Lattice Boltzmann Method (LBM) is a semi-microscopic method to simulate fluid mechanics by modelling distributions of particles moving and colliding on a lattice. We present 2-D simulations using the LBM of a fluid in a rectangular box being heated from below, and cooled from above, with a Rayleigh of Ra = 108, similar to current estimates of the Earth's mantle, and a Prandtl number of 5000. At this Prandtl number, the flow is found to be in the non-inertial regime where the inertial terms denoted I ≪ 1. Hence, the simulations presented lie within the regime of relevance for geodynamical problems. We obtain narrow upwelling plumes with mushroom heads and chutes of downwelling fluid as expected of a flow in the non-inertial regime. The method developed demonstrates that the LBM has great potential for simulating thermal convection and plume dynamics relevant to geodynamics, albeit with some limitations.

  16. The dynamics of the Frustrated Ising Lattice Gas

    International Nuclear Information System (INIS)

    Arenzon, J.J.; Stariolo, D.A.; Ricci-Tersenghi, F.

    2000-04-01

    The dynamical properties of a three dimensional model glass, the Frustrated Ising Lattice Gas (FILG) are studied by Monte Carlo simulations. We present results of compression experiments, where the chemical potential is either slowly or abruptly changed, as well as simulations at constant density. One-time quantities like density and two-times ones as correlations, responses and mean square displacements are measured, and the departure from equilibrium clearly characterized. The aging scenario, particularly in the case of the density autocorrelations, is reminiscent of spin glass phenomenology with violations of the fluctuation-dissipation theorem, typical of systems with one replica symmetry breaking. The FILG, as a valid on-lattice model of structural glasses, can be described with tools developed in spin glass theory and, being a finite dimensional model, can open the way for a systematic study of activated processes in glasses. (author)

  17. Nucleon form factors on the lattice with light dynamical fermions

    International Nuclear Information System (INIS)

    Goeckeler, M.; Haegler, P.; Horsley, R.

    2007-09-01

    The electromagnetic form factors provide important insight into the internal structure of the nucleon and continue to be of major interest for experiment and phenomenology. For an intermediate range of momenta the form factors can be calculated on the lattice. However, the reliability of the results is limited by systematic errors mostly due to the required extrapolation to physical quark masses. Chiral effective field theories predict a rather strong quark mass dependence in a range which was yet inaccessible for lattice simulations. We give an update on recent results from the QCDSF collaboration using gauge configurations with dynamical N f =2, non-perturbatively O(a)-improved Wilson fermions at pion masses as low as 350 MeV. (orig.)

  18. Nucleon form factors on the lattice with light dynamical fermions

    Energy Technology Data Exchange (ETDEWEB)

    Goeckeler, M. [Regensburg Univ. (Germany). Inst. fuer Theoretische Physik; Haegler, P. [Technische Univ. Muenchen, Garching (Germany). Inst. fuer Theoretische Physik T39; Horsley, R. [Edinburgh Univ. (GB). School of Physics] (and others)

    2007-09-15

    The electromagnetic form factors provide important insight into the internal structure of the nucleon and continue to be of major interest for experiment and phenomenology. For an intermediate range of momenta the form factors can be calculated on the lattice. However, the reliability of the results is limited by systematic errors mostly due to the required extrapolation to physical quark masses. Chiral effective field theories predict a rather strong quark mass dependence in a range which was yet inaccessible for lattice simulations. We give an update on recent results from the QCDSF collaboration using gauge configurations with dynamical N{sub f}=2, non-perturbatively O(a)-improved Wilson fermions at pion masses as low as 350 MeV. (orig.)

  19. Finite size effects in lattice QCD with dynamical Wilson fermions

    Energy Technology Data Exchange (ETDEWEB)

    Orth, B.

    2004-06-01

    Due to limited computing resources choosing the parameters for a full lattice QCD simulation always amounts to a compromise between the competing objectives of a lattice spacing as small, quarks as light, and a volume as large as possible. Aiming at pushing unquenched simulations with the standard Wilson action towards the computationally expensive regime of small quark masses, the GRAL project addresses the question whether computing time can be saved by sticking to lattices with rather modest numbers of grid sites and extrapolating the finite-volume results to the infinite volume (prior to the usual chiral and continuum extrapolations). In this context we investigate in this work finite-size effects in simulated light hadron masses. Understanding their systematic volume dependence may not only help saving computer time in light quark simulations with the Wilson action, but also guide future simulations with dynamical chiral fermions which for a foreseeable time will be restricted to rather small lattices. We analyze data from hybrid Monte Carlo simulations with the N{sub f} = 2 Wilson action at two values of the coupling parameter, {beta} = 5.6 (lattice spacing {alpha} {approx} 0.08 fm) and {beta} = 5.32144 ({alpha} {approx} 0.13 fm). The larger {beta} corresponds to the coupling used previously by SESAM/T{chi}L. The considered hopping parameters {kappa} = 0.1575, 0.158 (at the larger {beta}) and {kappa} = 0.1665 (at the smaller {beta}) correspond to quark masses of 85, 50 and 36% of the strange quark mass, respectively. At each quark mass we study at least three different lattice extents in the range from L = 10 to L = 24 (0.85-2.04 fm). Estimates of autocorrelation times in the stochastic updating process and of the computational cost of every run are given. For each simulated sea quark mass we calculate quark propagators and hadronic correlation functions in order to extract the pion, rho and nucleon masses as well as the pion decay constant and the quark mass

  20. Moessbauer effect in lattice dynamics. Experimental techniques and applications

    International Nuclear Information System (INIS)

    Chen, Yi-Long; Yang, De-Ping

    2007-01-01

    This up-to-date review closes an important gap in the existing literature by providing a comprehensive description of the applications of Moessbauer effect in lattice dynamics, along with a collection of applications in metals, alloys, amorphous solids, molecular crystals, thin films, and nanocrystals. It is the first book to systematically compare Moessbauer spectroscopy using synchrotron radiation to conventional Moessbauer spectroscopy, discussing in detail its advantages and capabilities, backed by the latest theoretical developments and experimental examples. Intended as a self-contained volume that may be used as a complete reference or textbook, 'Moessbauer Effect in Lattice Dynamics' adopts new pedagogical approaches with several non-traditional and refreshing theoretical expositions, while all quantitative relations are derived with the necessary details so as to be easily followed by the reader. Two entire chapters are devoted to the study of the dynamics of impurity atoms in solids, while a thorough description of the Mannheim model as a theoretical method is presented and its predictions compared to experimental results. Finally, an in-depth analysis of absorption of Moessbauer radiation is presented, based on recent research by one of the authors, resulting in an exact expression of fractional absorption and a method to determine the optimal thickness of an absorber. Supplemented by elaborate appendices containing constants and parameters. (orig.)

  1. Nuclear magnetic resonance studies at high pressures

    International Nuclear Information System (INIS)

    Jonas, J.

    1980-01-01

    Recent advances in the field of NMR spectroscopy at high pressure are reviewed. After a brief discussion of two novel experimental techniques, the main focus of this review is on several specific studies which illustrate the versatility and power of this high pressure field. Experimental aspects of NMR measurements at high pressure and high temperature and the techniques for the high resolution NMR spectroscopy at high pressure are discussed. An overview of NMR studies of the dynamic structure of simple polyatomic liquids and hydrogen bonded liquids is followed by a discussion of high resolution spectroscopy at high pressure. Examples of NMR studies of disordered organic solids and polymers conclude the review. (author)

  2. Lattice dynamics of impurity clusters : application to pairs

    International Nuclear Information System (INIS)

    Chandralekha Devi, N.; Behera, S.N.

    1979-01-01

    A general solution is obtained for the lattice dynamics of a cluster of n-impurity atoms using the double-time Green's function formalism. The cluster is characterized by n-mass defect and m-force constant change parameters. It is shown that this general solution for the Green's function for the n-impurity cluster can also be expressed in terms of the Green's function for the (n-1)-impurity cluster. As an application, the cluster impurity modes for a pair are calculated using the Debye model for the host lattice dynamics. The splitting of the high frequency local modes and nearly zero frequency resonant modes due to pairs show an oscillatory behaviour on varying the distance of separation between the two impurity atoms. These oscillations are most prominent for two similar impurities and get damped for two dissimilar impurities or if one of the impurities produces a force constant change. The predictions of the calculation provide qualitative explanation of the data obtained from the infrared measurements of the resonant modes in mixed crystal system of KBrsub(1-c)Clsub(c):Lisup(+) and KBrsub(1-c)Isub(c):Lisup(+). (author)

  3. Group theoretic reduction of Laplacian dynamical problems on fractal lattices

    International Nuclear Information System (INIS)

    Schwalm, W.A.; Schwalm, M.K.; Giona, M.

    1997-01-01

    Discrete forms of the Schroedinger equation, the diffusion equation, the linearized Landau-Ginzburg equation, and discrete models for vibrations and spin dynamics belong to a class of Laplacian-based finite difference models. Real-space renormalization of such models on finitely ramified regular fractals is known to give exact recursion relations. It is shown that these recursions commute with Lie groups representing continuous symmetries of the discrete models. Each such symmetry reduces the order of the renormalization recursions by one, resulting in a system of recursions with one fewer variable. Group trajectories are obtained from inverse images of fixed and invariant sets of the recursions. A subset of the Laplacian finite difference models can be mapped by change of boundary conditions and time dependence to a diffusion problem with closed boundaries. In such cases conservation of mass simplifies the group flow and obtaining the groups becomes easier. To illustrate this, the renormalization recursions for Green functions on four standard examples are decoupled. The examples are (1) the linear chain, (2) an anisotropic version of Dhar close-quote s 3-simplex, similar to a model dealt with by Hood and Southern, (3) the fourfold coordinated Sierpiacute nski lattice of Rammal and of Domany et al., and (4) a form of the Vicsek lattice. Prospects for applying the group theoretic method to more general dynamical systems are discussed. copyright 1997 The American Physical Society

  4. High-pressure apparatus

    NARCIS (Netherlands)

    Schepdael, van L.J.M.; Bartels, P.V.; Berg, van den R.W.

    1999-01-01

    The invention relates to a high-pressure device (1) having a cylindrical high-pressure vessel (3) and prestressing means in order to exert an axial pressure on the vessel. The vessel (3) can have been formed from a number of layers of composite material, such as glass, carbon or aramide fibers which

  5. High-pressure crystallography

    Science.gov (United States)

    Katrusiak, A.

    2008-01-01

    The history and development of high-pressure crystallography are briefly described and examples of structural transformations in compressed compounds are given. The review is focused on the diamond-anvil cell, celebrating its 50th anniversary this year, the principles of its operation and the impact it has had on high-pressure X-ray diffraction.

  6. Dynamical Disentangling and Cooling of Atoms in Bilayer Optical Lattices

    Science.gov (United States)

    Kantian, A.; Langer, S.; Daley, A. J.

    2018-02-01

    We show how experimentally available bilayer lattice systems can be used to prepare quantum many-body states with exceptionally low entropy in one layer, by dynamically disentangling the two layers. This disentangling operation moves one layer—subsystem A —into a regime where excitations in A develop a single-particle gap. As a result, this operation maps directly to cooling for subsystem A , with entropy being shuttled to the other layer. For both bosonic and fermionic atoms, we study the corresponding dynamics showing that disentangling can be realized cleanly in ongoing experiments. The corresponding entanglement entropies are directly measurable with quantum gas microscopes, and, as a tool for producing lower-entropy states, this technique opens a range of applications beginning with simplifying production of magnetically ordered states of bosons and fermions.

  7. Numerical Modelling of the Compressive and Tensile Response of Glass and Ceramic under High Pressure Dynamic Loading

    Science.gov (United States)

    Clegg, Richard A.; Hayhurst, Colin J.

    1999-06-01

    Ceramic materials, including glass, are commonly used as ballistic protection materials. The response of a ceramic to impact, perforation and penetration is complex and difficult and/or expensive to instrument for obtaining detailed physical data. This paper demonstrates how a hydrocode, such as AUTODYN, can be used to aid in the understanding of the response of brittle materials to high pressure impact loading and thus promote an efficient and cost effective design process. Hydrocode simulations cannot be made without appropriate characterisation of the material. Because of the complexitiy of the response of ceramic materials this often requires a number of complex material tests. Here we present a methodology for using the results of flyer plate tests, in conjunction with numerical simulations, to derive input to the Johnson-Holmquist material model for ceramics. Most of the research effort in relation to the development of hydrocode material models for ceramics has concentrated on the material behaviour under compression and shear. While the penetration process is dominated by these aspects of the material response, the final damaged state of the material can be significantly influenced by the tensile behaviour. Modelling of the final damage state is important since this is often the only physical information which is available. In this paper we present a unique implementation, in a hydrocode, for improved modelling of brittle materials in the tensile regime. Tensile failure initiation is based on any combination of principal stress or strain while the post-failure tensile response of the material is controlled through a Rankine plasticity damaging failure surface. The tensile failure surface can be combined with any of the traditional plasticity and/or compressive damage models. Finally, the models and data are applied in both traditional grid based Lagrangian and Eulerian solution techniques and the relativley new SPH (Smooth Particle Hydrodynamics) meshless

  8. Experimental evidence of high pressure decoupling between charge transport and structural dynamics in a protic ionic glass-former.

    Science.gov (United States)

    Wojnarowska, Z; Rams-Baron, M; Knapik-Kowalczuk, J; Połatyńska, A; Pochylski, M; Gapinski, J; Patkowski, A; Wlodarczyk, P; Paluch, M

    2017-08-01

    In this paper the relaxation dynamics of ionic glass-former acebutolol hydrochloride (ACB-HCl) is studied as a function of temperature and pressure by using dynamic light scattering and broadband dielectric spectroscopy. These unique experimental data provide the first direct evidence that the decoupling between the charge transport and structural relaxation exists in proton conductors over a wide T-P thermodynamic space, with the time scale of structural relaxation being constant at the liquid-glass transition (τ α  = 1000 s). We demonstrate that the enhanced proton transport, being a combination of intermolecular H + hopping between cation and anion as well as tautomerization process within amide moiety of ACB molecule, results in a breakdown of the Stokes-Einstein relation at ambient and elevated pressure with the fractional exponent k being pressure dependent. The dT g /dP coefficient, stretching exponent β KWW and dynamic modulus E a /ΔV # were found to be the same regardless of the relaxation processes studied. This is in contrast to the apparent activation volume parameter that is different when charge transport and structural dynamics are considered. These experimental results together with theoretical considerations create new ideas to design efficient proton conductors for potential electrochemical applications.

  9. Simultaneous free-volume modeling of the self-diffusion coefficient and dynamic viscosity at high pressure

    DEFF Research Database (Denmark)

    Boned, C.; Allal, A.; Baylaucq, A.

    2004-01-01

    applied to dynamic viscosity, has been considered and generalized. In this generalized model the compound is characterized by only four parameters. But if the quadratic length is known, the number of adjustable parameters is three. The compounds considered in this work are benzene, carbon tetrachloride...

  10. High-pressure tritium

    International Nuclear Information System (INIS)

    Coffin, D.O.

    1976-01-01

    Some solutions to problems of compressing and containing tritium gas to 200 MPa at 700 0 K are discussed. The principal emphasis is on commercial compressors and high-pressure equipment that can be easily modified by the researcher for safe use with tritium. Experience with metal bellows and diaphragm compressors has been favorable. Selection of materials, fittings, and gauges for high-pressure tritium work is also reviewed briefly

  11. Lattice dynamics of α boron and of boron carbide

    International Nuclear Information System (INIS)

    Vast, N.

    1999-01-01

    The atomic structure and the lattice dynamics of α boron and of B 4 C boron carbide have been studied by Density Functional Theory (D.F.T.) and Density Functional Perturbation Theory (D.F.P.T.). The bulk moduli of the unit-cell and of the icosahedron have been investigated, and the equation of state at zero temperature has been determined. In α boron, Raman diffusion and infrared absorption have been studied under pressure, and the theoretical and experimental Grueneisen coefficients have been compared. In boron carbide, inspection of the theoretical and experimental vibrational spectra has led to the determination of the atomic structure of B 4 C. Finally, the effects of isotopic disorder have been modeled by an exact method beyond the mean-field approximation, and the effects onto the Raman lines has been investigated. The method has been applied to isotopic alloys of diamond and germanium. (author)

  12. Cooperative Dynamics in Lattice-Embedded Scale-Free Networks

    International Nuclear Information System (INIS)

    Shang Lihui; Zhang Mingji; Yang Yanqing

    2009-01-01

    We investigate cooperative behaviors of lattice-embedded scale-free networking agents in the prisoner's dilemma game model by employing two initial strategy distribution mechanisms, which are specific distribution to the most connected sites (hubs) and random distribution. Our study indicates that the game dynamics crucially depends on the underlying spatial network structure with different strategy distribution mechanism. The cooperators' specific distribution contributes to an enhanced level of cooperation in the system compared with random one, and cooperation is robust to cooperators' specific distribution but fragile to defectors' specific distribution. Especially, unlike the specific case, increasing heterogeneity of network does not always favor the emergence of cooperation under random mechanism. Furthermore, we study the geographical effects and find that the graphically constrained network structure tends to improve the evolution of cooperation in random case and in specific one for a large temptation to defect.

  13. Structure and lattice dynamics in non-centrosymmetric borates

    International Nuclear Information System (INIS)

    Stein, W.D.R.

    2007-01-01

    This thesis deals with a study of structural and lattice dynamical properties of some noncentrosymmetric borates with outstanding non-linear optical properties. The focus was on the compound bismuth triborate (BiB 3 O 6 ). The structure of the tetraborates MB 4 O 7 (M=Pb,Sr,Ba) was also investigated. The structural investigations in bismuth triborate include powder and single crystal diffraction experiments on X-ray and neutron sources. The crystal structure was under examination in the temperature range from 100 K to room temperature and the lattice constants in the temperature range from 20 K to 800 K. The lattice constants show a nearly linear dependency from temperature. Our observations are in good agreement with investigations of the thermal expansion, which shows a strong anisotropy within the layer-like structure of bismuth triborate. Within the borate layers, along the polar axis a strong positive and in the orthogonal direction a negative thermal expansion is observed. This effect can be explained by a zig-zag effect within the borate layers. The lone electron pair at the bismuth atom is discussed to be possibly the origin of the temperature dependency of the coordination environment of the bismuth atom. The influence of the lone electron pair on the crystal structure is raising by lowering the temperature. At the bismuth atom distinct anharmonic effects are observed, where the maximum points along the direction of the polar axis and therefore along the direction of the lone electron pair. The phonon dispersion of bismuth triborate has been investigated by inelastic neutron scattering. The low symmetry of the crystal structure depicts to be a special challenge. The dispersion was observed along the three reciprocal lattice constants. Along the polar axis the dispersion could be characterized to a maximum energy of 20 THz. The low energy acoustic branch along the polar axis shows a softening at the zone boundary. In the orthogonal directions the dispersion

  14. Molecular dynamics simulation of electron trapping in the sapphire lattice

    International Nuclear Information System (INIS)

    Rambaut, C.; Oh, K.H.; Fayeulle, S.; Kohanoff, J.

    1995-10-01

    Energy storage and release in dielectric materials can be described on the basis of the charge trapping mechanism. Most phenomenological aspects have been recently rationalized in terms of the space charge mode. Dynamical aspects are studied here by performing Molecular Dynamics simulations. We show that an excess electron introduced into the sapphire lattice (α -Al 2 O 3 ) can be trapped only at a limited number of sites. The energy gained by allowing the electron to localize in these sites is of the order of 4-5 eV, in good agreement with the results of the space charge model. Displacements of the neighboring ions due to the implanted charge are shown to be localized in a small region of about 5 A. Detrapping is observed at 250 K. The ionic displacements turn out to play an important role in modifying the potential landscape by lowering, in a dynamical way, the barriers that cause localization at low temperature. (author). 18 refs, 7 figs, 2 tabs

  15. Molecular-dynamic simulations of the thermophysical properties of hexanitrohexaazaisowurtzitane single crystal at high pressures and temperatures

    Science.gov (United States)

    Kozlova, S. A.; Gubin, S. A.; Maklashova, I. V.; Selezenev, A. A.

    2017-11-01

    Molecular dynamic simulations of isothermal compression parameters are performed for a hexanitrohexaazaisowurtzitane single crystal (C6H6O12N12) using a modified ReaxFF-log reactive force field. It is shown that the pressure-compression ratio curve for a single C6H6O12N12 crystal at constant temperature T = 300 K in pressure range P = 0.05-40 GPa is in satisfactory agreement with experimental compression isotherms obtained for a single C6H6O12N12 crystal. Hugoniot molecular-dynamic simulations of the shock-wave hydrostatic compression of a single C6H6O12N12 crystal are performed. Along with Hugoniot temperature-pressure curves, calculated shock-wave pressure-compression ratios for a single C6H6O12N12 crystal are obtained for a wide pressure range of P = 1-40 GPa. It is established that the percussive adiabat obtained for a single C6H6O12N12 crystal is in a good agreement with the experimental data. All calculations are performed using a LAMMPS molecular dynamics simulation software package that provides a ReaxFF-lg reactive force field to support the approach.

  16. Computer simulation at high pressure

    International Nuclear Information System (INIS)

    Alder, B.J.

    1977-11-01

    The use of either the Monte Carlo or molecular dynamics method to generate equations-of-state data for various materials at high pressure is discussed. Particular emphasis is given to phase diagrams, such as the generation of various types of critical lines for mixtures, melting, structural and electronic transitions in solids, two-phase ionic fluid systems of astrophysical interest, as well as a brief aside of possible eutectic behavior in the interior of the earth. Then the application of the molecular dynamics method to predict transport coefficients and the neutron scattering function is discussed with a view as to what special features high pressure brings out. Lastly, an analysis by these computational methods of the measured intensity and frequency spectrum of depolarized light and also of the deviation of the dielectric measurements from the constancy of the Clausius--Mosotti function is given that leads to predictions of how the electronic structure of an atom distorts with pressure

  17. Anomalous thermodynamic behaviour of novel compounds: inelastic neutron scattering and lattice dynamics studies

    International Nuclear Information System (INIS)

    Mittal, R.

    2014-01-01

    The understanding of the thermodynamic properties of solids has important applications in diverse areas like condensed matter physics, materials science, mineralogy, geophysics, etc. We have been extensively investigating anomalous thermodynamic properties of compounds using the techniques of inelastic neutron scattering and lattice dynamics. We would present some of the results from our recent studies. Studies of materials exhibiting anomalous thermal expansion are of interest due to their fundamental scientific importance and potential applications in ceramic, optical and electronic industry etc. We have studied the thermodynamic properties of negative thermal expansion (NTE) compounds ZrW 2 O 8 , HfW 2 O 8 , ZrMo 2 O 8 , ZrV 2 O 7 , HfV 2 O 7 , Zn(CN) 2 , Cu 2 O, Ag 2 O, Ag 3 Co(CN) 6 and Ag 3 Fe(CN) 6 . Our calculations predicted that large softening of the phonon spectrum involving librational and translational modes below 10 MeV would be responsible for anomalous thermal expansion behaviour. High pressure inelastic neutron scattering experiments carried by us on cubic ZrW 2 O 8 , ZrMo 2 O 8 and Zn(CN) 2 confirmed the phonon softening. Our studies indicate that unusual phonon softening of low energy modes is able to account for the thermal expansion behaviour in these compounds. Superionic conduction in fluorite-structured (anti-fluorite, Li 2 O) oxides (MO 2 , M= U, Th) have applications in energy storage, conversion and nuclear industry. The possible role of phonon in initiation of diffusion has been studied in Li 2 O. We found that in the superionic regime lithium atoms may exhibit macroscopic movement along (100) direction. The microscopic modeling or simulation is found to play a pivotal role in understanding the conduction processes at high temperatures in Li 2 O. We have also studied zircon structured compounds MSiO 4 (M=Zr, Hf, Th, U), RPO 4 , (R=rare earth atom). The compounds are known to transform to the scheelite (body centered tetragonal, I4 1 /a

  18. Dynamic Aperture Improvement of PEP-II Lattices Using Resonance Basis Lie Generators

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Yiton T

    2003-08-11

    To simplify the engineering efforts of implementing the PEP-II lattices, many modifications have been made to these lattices since the conceptual design report. During the development and evolution of the lattices, changes in a lattice would often result in a significant reduction in the dynamic aperture. At such times, we often relied on a non-linear analysis using the one-turn resonance basis Lie generator to identify the cause of the degradation. In this paper, we will present such examples to facilitate the usage of map for diagnosing the problems in lattice design.

  19. Valence force fields and the lattice dynamics of beryllium oxide

    International Nuclear Information System (INIS)

    Ramani, R.; Mani, K.K.; Singh, R.P.

    1976-01-01

    The lattice dynamics of beryllium oxide have been studied using a rigid-ion model, with short-range forces represented by a valence force field. Various existing calculations on group-IV elements using such a field have been examined as a prelude to transference of force constants from diamond to beryllium oxide. The effects of ionicity on the force constants have been included in the form of scale factors. It is shown that no satisfactory fit to the long-wavelength data on BeO can be found with transferred force constants. However, adequate least-squares fits can be found both with four- and six-parameter valence force fields, the discrepancy with experiment being large only for one optical mode at the Brillouin-zone center. Dispersion curves along Δ and Σ are presented and are in fair agreement with experiment, deviations arising essentially from the quality of the fit to the long-wavelength data. The bond-bending interactions are found to play a significant role and arguments have been presented to show that the inclusion of further angle-angle interactions would yield a very satisfactory picture of the dynamics

  20. Inelastic neutron scattering and lattice dynamics studies of AlPO4 and GaPO4

    International Nuclear Information System (INIS)

    Mittal, R.; Chaplot, S.L.; Kolesnikov, A.I.; Loong, C.-K.; Jayakumar, O.D.; Kulshreshtha, S.K.

    2006-01-01

    The compounds AlPO 4 and GaPO 4 show phase transitions at high pressure depending on the compressibility of the constituent tetrahedra. Semi-empirical interatomic potentials are available for AlPO 4 and GaPO 4 . Molecular dynamics simulations have been reported using these potentials to understand the nature of phase transitions in different polymorphs of these compounds. In order to check these potentials we have carried out lattice dynamical studies for AlPO 4 and GaPO 4 . The phonon density of states measurements from the polycrystalline samples of low-cristobalite phase of AlPO 4 and GaPO 4 are carried out using High-Resolution Medium-Energy Chopper Spectrometer at ANL in the energy transfer range 0-160 meV. The calculated phonon spectra for both the compounds using the available potentials show fair agreement with the experimental data. However, the agreement between the two is improved by including the polarizibility of the oxygen atoms in the framework of the shell model. The lattice dynamical model is used for the calculation of specific heat and thermal expansion

  1. Salt partitioning between water and high-pressure ices. Implication for the dynamics and habitability of icy moons and water-rich planetary bodies

    Science.gov (United States)

    Journaux, Baptiste; Daniel, Isabelle; Petitgirard, Sylvain; Cardon, Hervé; Perrillat, Jean-Philippe; Caracas, Razvan; Mezouar, Mohamed

    2017-04-01

    Water-rich planetary bodies including large icy moons and ocean exoplanets may host a deep liquid water ocean underlying a high-pressure icy mantle. The latter is often considered as a limitation to the habitability of the uppermost ocean because it would limit the availability of nutrients resulting from the hydrothermal alteration of the silicate mantle located beneath the deep ice layer. To assess the effects of salts on the physical properties of high-pressure ices and therefore the possible chemical exchanges and habitability inside H2O-rich planetary bodies, we measured partitioning coefficients and densities in the H2O-RbI system up to 450 K and 4 GPa; RbI standing as an experimentally amenable analog of NaCl in the H2O-salt solutions. We measured the partitioning coefficient of RbI between the aqueous fluid and ices VI and VII, using in-situ Synchrotron X-ray Fluorescence (XRF). With in-situ X-ray diffraction, we measured the unit-cell parameters and the densities of the high-pressure ice phases in equilibrium with the aqueous fluid, at pressures and temperatures relevant to the interior of planetary bodies. We conclude that RbI is strongly incompatible towards ice VI with a partitioning coefficient Kd(VI-L) = 5.0 (± 2.1) ṡ10-3 and moderately incompatible towards ice VII, Kd(VII-L) = 0.12 (± 0.05). RbI significantly increases the unit-cell volume of ice VI and VII by ca. 1%. This implies that RbI-poor ice VI is buoyant compared to H2O ice VI while RbI-enriched ice VII is denser than H2O ice VII. These new experimental results might profoundly impact the internal dynamics of water-rich planetary bodies. For instance, an icy mantle at moderate conditions of pressure and temperature will consist of buoyant ice VI with low concentration of salt, and would likely induce an upwelling current of solutes towards the above liquid ocean. In contrast, a deep and/or thick icy mantle of ice VII will be enriched in salt and hence would form a stable chemical boundary

  2. Dynamic structure factor for liquid He4 and quantum lattice model

    International Nuclear Information System (INIS)

    Lee, M.H.

    1975-01-01

    It has been realized for some time now that the quantum lattice model (or the anisotropic Heisenberg antiferromagnetic model) is a useful model for studying the properties of quantum liquids especially near the lambda transition. The static critical values calculated from the quantum lattice model are in good agreement with the observed values. Furthermore, it was shown recently that there are collective modes in the quantum lattice model which are equivalent to the plasmons. Hence, it would seem to be interesting to study the dynamic structure factor for the quantum lattice model and to make a comparison with experiment. Work on the dynamic structure factor is reported here. (Auth.)

  3. Fascination at high pressures

    International Nuclear Information System (INIS)

    Chidambaram, R.

    1992-01-01

    Research at high pressures has developed into an interdisciplinary area which has important implications for and applications in the areas of physics, chemistry, materials sciences, planetary sciences, biology, engineering sciences and technology. The state of-the-art in this field is reviewed and future directions are indicated. (M.G.B.)

  4. High Pressure Biomass Gasification

    Energy Technology Data Exchange (ETDEWEB)

    Agrawal, Pradeep K [Georgia Tech Research Corporation, Atlanta, GA (United States)

    2016-07-29

    According to the Billion Ton Report, the U.S. has a large supply of biomass available that can supplement fossil fuels for producing chemicals and transportation fuels. Agricultural waste, forest residue, and energy crops offer potential benefits: renewable feedstock, zero to low CO2 emissions depending on the specific source, and domestic supply availability. Biomass can be converted into chemicals and fuels using one of several approaches: (i) biological platform converts corn into ethanol by using depolymerization of cellulose to form sugars followed by fermentation, (ii) low-temperature pyrolysis to obtain bio-oils which must be treated to reduce oxygen content via HDO hydrodeoxygenation), and (iii) high temperature pyrolysis to produce syngas (CO + H2). This last approach consists of producing syngas using the thermal platform which can be used to produce a variety of chemicals and fuels. The goal of this project was to develop an improved understanding of the gasification of biomass at high pressure conditions and how various gasification parameters might affect the gasification behavior. Since most downstream applications of synags conversion (e.g., alcohol synthesis, Fischer-Tropsch synthesis etc) involve utilizing high pressure catalytic processes, there is an interest in carrying out the biomass gasification at high pressure which can potentially reduce the gasifier size and subsequent downstream cleaning processes. It is traditionally accepted that high pressure should increase the gasification rates (kinetic effect). There is also precedence from coal gasification literature from the 1970s that high pressure gasification would be a beneficial route to consider. Traditional approach of using thermogravimetric analyzer (TGA) or high-pressure themogravimetric analyzer (PTGA) worked well in understanding the gasification kinetics of coal gasification which was useful in designing high pressure coal gasification processes. However

  5. Improved real-time dynamics from imaginary frequency lattice simulations

    Directory of Open Access Journals (Sweden)

    Pawlowski Jan M.

    2018-01-01

    Full Text Available The computation of real-time properties, such as transport coefficients or bound state spectra of strongly interacting quantum fields in thermal equilibrium is a pressing matter. Since the sign problem prevents a direct evaluation of these quantities, lattice data needs to be analytically continued from the Euclidean domain of the simulation to Minkowski time, in general an ill-posed inverse problem. Here we report on a novel approach to improve the determination of real-time information in the form of spectral functions by setting up a simulation prescription in imaginary frequencies. By carefully distinguishing between initial conditions and quantum dynamics one obtains access to correlation functions also outside the conventional Matsubara frequencies. In particular the range between ω0 and ω1 = 2πT, which is most relevant for the inverse problem may be more highly resolved. In combination with the fact that in imaginary frequencies the kernel of the inverse problem is not an exponential but only a rational function we observe significant improvements in the reconstruction of spectral functions, demonstrated in a simple 0+1 dimensional scalar field theory toy model.

  6. Lattice dynamic studies from {sup 151}Eu-Moessbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Katada, Motomi [Tokyo Metropolitan Univ., Hachioji (Japan). Faculty of Science

    1997-03-01

    New complexes {l_brace}(Eu(napy){sub 2}(H{sub 2}O){sub 3})(Fe(CN){sub 6})4H{sub 2}O{r_brace}{sub x}, bpy({l_brace}(Eu(bpy)(H{sub 2}O){sub 4})(Fe(CN){sub 6})1.5bpy4H{sub 2}O{r_brace}{sub x}) and ({l_brace}(Eu(phen){sub 2}(H{sub 2}O){sub 2})(Fe(CN){sub 6})2phen{r_brace}{sub x}) etc were synthesized using phenanthroline and bipyridine. Lattice dynamic behaviors of Eu and Fe atom in the complexes were investigated by Moessbauer spectroscopy. By {sup 151}Eu-Moessbauer spectrum and parameters of new complexes, bpy complex showed the largest quadrupole splitting value, indicating bad symmetry of Eu ligand in the environment. Molecular structure of napy, bpy and phen complex were shown. These complexes are consisted of Eu atom coordinated with ligand and water molecule, of which (Fe(CN){sub 6}){sup 3-} ion formed one dimentional polymer chain and naphthyridines formed stacking structure. New complexes were observed by {sup 57}Fe-Moessbauer spectroscopy, too. The quadrupole splitting values were very different each other, indicating change of symmetry of Fe atom in the environment and three valence low spin state of Fe in the complex. (S.Y.)

  7. Improved real-time dynamics from imaginary frequency lattice simulations

    Science.gov (United States)

    Pawlowski, Jan M.; Rothkopf, Alexander

    2018-03-01

    The computation of real-time properties, such as transport coefficients or bound state spectra of strongly interacting quantum fields in thermal equilibrium is a pressing matter. Since the sign problem prevents a direct evaluation of these quantities, lattice data needs to be analytically continued from the Euclidean domain of the simulation to Minkowski time, in general an ill-posed inverse problem. Here we report on a novel approach to improve the determination of real-time information in the form of spectral functions by setting up a simulation prescription in imaginary frequencies. By carefully distinguishing between initial conditions and quantum dynamics one obtains access to correlation functions also outside the conventional Matsubara frequencies. In particular the range between ω0 and ω1 = 2πT, which is most relevant for the inverse problem may be more highly resolved. In combination with the fact that in imaginary frequencies the kernel of the inverse problem is not an exponential but only a rational function we observe significant improvements in the reconstruction of spectral functions, demonstrated in a simple 0+1 dimensional scalar field theory toy model.

  8. Lattice dynamics of a crystal with a molecular impurity

    International Nuclear Information System (INIS)

    Sahoo, D.; Venkataraman, G.

    1975-01-01

    The dynamics of a crystal containing a molecular impurity is discussed with allowance for the effects of internal vibrations of the molecule. Cartesian coordinates are used to describe internal vibrations, angular oscillations and centre of mass translations of the impurity, and the displacement of atoms of the host lattice. Next the Hamiltonian is set up and the equations of motion derived. In this process, use is made of Dirac brackets when dealing with vibrational coordinates (of the molecule) which have redundancy and constraints. A method of solution of the normal modes of the system is indicated by using the defect space matrixpartitioning technique. The special case of a rigid molecular impurity is then discussed along with the relevance of the present formalism in the interpretation of a recent neutron scattering experiment. It is also shown how the results of crystal-field approximation model and those of the molecular model approximation are obtained as further special cases of the present formalism. A comparison of the present work with those of others has been made. (author)

  9. Dynamic hysteresis behaviors in the kinetic Ising system on triangular lattice

    Science.gov (United States)

    Kantar, Ersin; Ertaş, Mehmet

    2018-04-01

    We studied dynamic hysteresis behaviors of the spin-1 Blume-Capel (BC) model in a triangular lattice by means of the effective-field theory (EFT) with correlations and using Glauber-type stochastic dynamics. The effects of the exchange interaction (J), crystal field (D), temperature (T) and oscillating frequency (w) on the hysteresis behaviors of the BC model in a triangular lattice are investigated in detail. Results are compared with some other dynamic studies and quantitatively good agreement is found.

  10. Probing the dynamic response of antivortex, interstitial and trapped vortex lattices on magnetic periodic pinning potentials

    International Nuclear Information System (INIS)

    Gomez, A; Gonzalez, E M; Vicent, J L; Gilbert, D A; Liu Kai; Milošević, M V

    2013-01-01

    The dynamics of the pinned vortex, antivortex and interstitial vortex have been studied in superconducting/magnetic hybrids consisting of arrays of Co/Pd multilayer nanodots embedded in Nb films. The magnetic nanodots show out-of-plane magnetization at the remanent state. This magnetic state allows for superconducting vortex lattices of different types in an applied homogeneous magnetic field. We experimentally and theoretically show three such lattices: (i) a lattice containing only antivortices; (ii) a vortex lattice entirely pinned on the dots; and (iii) a vortex lattice with pinned and interstitial vortices. Between the flux creep (low vortex velocity) and the free flux flow (high vortex velocity) regimes the interaction between the magnetic array and the vortex lattice governs the vortex dynamics, which in turn enables distinguishing experimentally the type of vortex lattice which governs the dissipation. We show that the vortex lattice with interstitial vortices has the highest onset velocity where the lattice becomes ordered, whereas the pinned vortex lattice has the smallest onset velocity. Further, for this system, we directly estimate that the external force needed to depin vortices is 60% larger than the one needed to depin antivortices; therefore we are able to decouple the antivortex–vortex motion. (paper)

  11. Transmission-lattice based geometric phase analysis for evaluating the dynamic deformation of a liquid surface.

    Science.gov (United States)

    Shi, Wenxiong; Huang, Xianfu; Liu, Zhanwei

    2014-05-05

    Quantitatively measuring a dynamic liquid surface often presents a challenge due to high transparency, fluidity and specular reflection. Here, a novel Transmission-Lattice based Geometric Phase Analysis (TLGPA) method is introduced. In this method, a special lattice is placed underneath a liquid to be tested and, when viewed from above, the phase of the transmission-lattice image is modulated by the deformation of the liquid surface. Combining this with multi-directional Newton iteration algorithms, the dynamic deformation field of the liquid surface can be calculated from the phase variation of a series of transmission-lattice images captured at different moments. The developed method has the advantage of strong self-adaption ability to initial lattice rotational errors and this is discussed in detail. Dynamic 3D ripples formation and propagation was investigated and the results obtained demonstrated the feasibility of the method.

  12. Deuterium high pressure target

    International Nuclear Information System (INIS)

    Perevozchikov, V.V.; Yukhimchuk, A.A.; Vinogradov, Yu.I.

    2001-01-01

    The design of the deuterium high-pressure target is presented. The target having volume of 76 cm 3 serves to provide the experimental research of muon catalyzed fusion reactions in ultra-pure deuterium in the temperature range 80-800 K under pressures of up to 150 MPa. The operation of the main systems of the target is described: generation and purification of deuterium gas, refrigeration, heating, evacuation, automated control system and data collection system

  13. Structures and Dynamics of Two-Dimensional Dust Lattices with and without Coulomb Molecules in Plasmas

    International Nuclear Information System (INIS)

    Huang Feng; Wang Xue-Jin; Liu Yan-Hong; Ye Mao-Fu; Wang Long

    2010-01-01

    Structures and dynamics of two-dimensional dust lattices with and without Coulomb molecules in plasmas are investigated. The experimental results show that the lattices have the crystal-like hexagonal structures, i.e. most particles have six nearest-neighboring particles. However, the lattice points can be occupied by the individual particles or by a pair of particles called Coulomb molecules. The pair correlation function is used to compare the structures between the lattices with or without the Coulomb molecules. In the experiments, the Coulomb molecules can also decompose and recombine with another individual particle to form a new molecule. (physics of gases, plasmas, and electric discharges)

  14. High-pressure phase transitions of strontianite

    Science.gov (United States)

    Speziale, S.; Biedermann, N.; Reichmann, H. J.; Koch-Mueller, M.; Heide, G.

    2015-12-01

    Strontianite (SrCO3) is isostructural to aragonite, a major high-pressure polymorph of calcite. Thus it is a material of interest to investigate the high-pressure phase behavior of aragonite-group minerals. SrCO3 is a common component of natural carbonates and knowing its physical properties at high pressures is necessary to properly model the thermodynamic properties of complex carbonates, which are major crustal minerals but are also present in the deep Earth [Brenker et al., 2007] and control carbon cycling in the Earth's mantle. The few available high-pressure studies of SrCO3 disagree regarding both pressure stability and structure of the post-aragonite phase [Lin & Liu, 1997; Ono et al., 2005; Wang et al. 2015]. To clarify such controversies we investigated the high-pressure behavior of synthetic SrCO3 by Raman spectroscopy. Using a diamond anvil cell we compressed single-crystals or powder of strontianite (synthesized at 4 GPa and 1273 K for 24h in a multi anvil apparatus), and measured Raman scattering up to 78 GPa. SrCO3 presents a complex high-pressure behavior. We observe mode softening above 20 GPa and a phase transition at 25 - 26.9 GPa, which we interpret due to the CO3 groups rotation, in agreement with Lin & Liu [1997]. The lattice modes in the high-pressure phase show dramatic changes which may indicate a change from 9-fold coordinated Sr to a 12-fold-coordination [Ono, 2007]. Our results confirm that the high-pressure phase of strontianite is compatible with Pmmn symmetry. References Brenker, F.E. et al. (2007) Earth and Planet. Sci. Lett., 260, 1; Lin, C.-C. & Liu, L.-G. (1997) J. Phys. Chem. Solids, 58, 977; Ono, S. et al. (2005) Phys. Chem. Minerals, 32, 8; Ono, S. (2007) Phys. Chem. Minerals, 34, 215; Wang, M. et al. (2015) Phys Chem Minerals 42, 517.

  15. Evolving Lattices for Analyzing Behavioral Dynamics of Characters in Literary Text

    Directory of Open Access Journals (Sweden)

    Eugene S Kitamura

    2011-10-01

    Full Text Available This paper is about an application of rough set derived lattices in order to analyze the dynamics of literary text. Due to the double approximation nature of rough set theory, a pseudo-closure obtained from two different equivalence relations allows us to form arbitrary lattices. Moreover, such double approximations with different equivalence relations permit us to obtain lattice fixed points based on two interpretations. The two interpretations used for literary text analysis are subjects and their attributes. The attributes chosen for this application are verbs. The progression of a story is defined by the sequence of verbs (or event occurrences. By fixing a window size and sliding the window down the story steps, we obtain a lattice representing the relationship between subjects and their attributes within that window frame. The resulting lattice provides information such as complementarity (lattice complement existence rate and distributivity (lattice complement possession rate. These measurements depend on the overlap and the lack of overlap among the attributes of characters. As the story develops and new character and attributes are provided as the source of lattices, one can observe its evolution. In fact, a dramatic change in the behavior dynamics in a scene is reflected in the particular shifts in the character-attribute relationship. This method lets us quantify the developments of character behavioral dynamics in a story.

  16. Digital Quantum Simulation of Z2 Lattice Gauge Theories with Dynamical Fermionic Matter

    Science.gov (United States)

    Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J. Ignacio

    2017-02-01

    We propose a scheme for digital quantum simulation of lattice gauge theories with dynamical fermions. Using a layered optical lattice with ancilla atoms that can move and interact with the other atoms (simulating the physical degrees of freedom), we obtain a stroboscopic dynamics which yields the four-body plaquette interactions, arising in models with (2 +1 ) and higher dimensions, without the use of perturbation theory. As an example we show how to simulate a Z2 model in (2 +1 ) dimensions.

  17. Microcanonical and hybrid simulations of lattice quantum chromodynamics with dynamical fermions

    International Nuclear Information System (INIS)

    Sinclair, D.K.

    1986-10-01

    Lattice QCD is simulated using Microcanonical and Hybrid (Micro-canonical/Langevin) methods to facilitate the inclusion of dynamical fermions (quarks). We report on simulations with 4 flavors of light dynamical quarks on a 10 3 x 6 lattice to study the finite temperature deconfinement/chiral transition which should be observable in relativistic heavy ion collisions, as a function of quark mass. A first order transition is observed at large mass, weakens at intermediate mass and strengthens for very small quark mass

  18. High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

    Science.gov (United States)

    Sun, Xiao-Wei; Liu, Zi-Jiang; Quan, Wei-Long; Song, Ting; Khenata, Rabah; Bin-Omran, Saad

    2018-05-01

    Using the revised Perdew-Burke-Ernzerhof generalized gradient approximation based on first-principles plane-wave pseudopotential density functional theory, the high-pressure structural phase transition of LiF is explored. From the analysis of Gibbs free energies, we find that no phase transition occurs for LiF in the presented pressure range from 0 to 1000 GPa, and this result is consistent with the theoretical prediction obtained via ab initio calculations [N.A. Smirnov, Phys. Rev. B 83 (2011) 014109]. Using the classical molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction, the melting phase diagram of LiF is determined. The obtained normalized volumes under pressure are in good agreement with our density functional theory results and the available experimental data. Meanwhile, with the help of the quasi-harmonic Debye model in which the phononic effects are considered, the thermodynamic properties of interest, including the volume thermal expansion coefficient, isothermal bulk modulus and its first and second pressure derivatives, heat capacity at constant volume, entropy, Debye temperature, and Grüneisen parameter of LiF are predicted systematically. All the properties of LiF with the stable NaCl-type structure in the temperature range of 0-4900 K and the pressure up to 1000 GPa are summarized.

  19. Towards a fully kinetic 3D electromagnetic particle-in-cell model of streamer formation and dynamics in high-pressure electronegative gases

    International Nuclear Information System (INIS)

    Rose, D. V.; Welch, D. R.; Clark, R. E.; Thoma, C.; Zimmerman, W. R.; Bruner, N.; Rambo, P. K.; Atherton, B. W.

    2011-01-01

    Streamer and leader formation in high pressure devices is dynamic process involving a broad range of physical phenomena. These include elastic and inelastic particle collisions in the gas, radiation generation, transport and absorption, and electrode interactions. Accurate modeling of these physical processes is essential for a number of applications, including high-current, laser-triggered gas switches. Towards this end, we present a new 3D implicit particle-in-cell simulation model of gas breakdown leading to streamer formation in electronegative gases. The model uses a Monte Carlo treatment for all particle interactions and includes discrete photon generation, transport, and absorption for ultra-violet and soft x-ray radiation. Central to the realization of this fully kinetic particle treatment is an algorithm that manages the total particle count by species while preserving the local momentum distribution functions and conserving charge [D. R. Welch, T. C. Genoni, R. E. Clark, and D. V. Rose, J. Comput. Phys. 227, 143 (2007)]. The simulation model is fully electromagnetic, making it capable of following, for example, the evolution of a gas switch from the point of laser-induced localized breakdown of the gas between electrodes through the successive stages of streamer propagation, initial electrode current connection, and high-current conduction channel evolution, where self-magnetic field effects are likely to be important. We describe the model details and underlying assumptions used and present sample results from 3D simulations of streamer formation and propagation in SF 6 .

  20. Towards a fully kinetic 3D electromagnetic particle-in-cell model of streamer formation and dynamics in high-pressure electronegative gases

    Science.gov (United States)

    Rose, D. V.; Welch, D. R.; Clark, R. E.; Thoma, C.; Zimmerman, W. R.; Bruner, N.; Rambo, P. K.; Atherton, B. W.

    2011-09-01

    Streamer and leader formation in high pressure devices is dynamic process involving a broad range of physical phenomena. These include elastic and inelastic particle collisions in the gas, radiation generation, transport and absorption, and electrode interactions. Accurate modeling of these physical processes is essential for a number of applications, including high-current, laser-triggered gas switches. Towards this end, we present a new 3D implicit particle-in-cell simulation model of gas breakdown leading to streamer formation in electronegative gases. The model uses a Monte Carlo treatment for all particle interactions and includes discrete photon generation, transport, and absorption for ultra-violet and soft x-ray radiation. Central to the realization of this fully kinetic particle treatment is an algorithm that manages the total particle count by species while preserving the local momentum distribution functions and conserving charge [D. R. Welch, T. C. Genoni, R. E. Clark, and D. V. Rose, J. Comput. Phys. 227, 143 (2007)]. The simulation model is fully electromagnetic, making it capable of following, for example, the evolution of a gas switch from the point of laser-induced localized breakdown of the gas between electrodes through the successive stages of streamer propagation, initial electrode current connection, and high-current conduction channel evolution, where self-magnetic field effects are likely to be important. We describe the model details and underlying assumptions used and present sample results from 3D simulations of streamer formation and propagation in SF6.

  1. Towards a fully kinetic 3D electromagnetic particle-in-cell model of streamer formation and dynamics in high-pressure electronegative gases

    Energy Technology Data Exchange (ETDEWEB)

    Rose, D. V.; Welch, D. R.; Clark, R. E.; Thoma, C.; Zimmerman, W. R.; Bruner, N. [Voss Scientific, LLC, Albuquerque, New Mexico 87108 (United States); Rambo, P. K.; Atherton, B. W. [Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

    2011-09-15

    Streamer and leader formation in high pressure devices is dynamic process involving a broad range of physical phenomena. These include elastic and inelastic particle collisions in the gas, radiation generation, transport and absorption, and electrode interactions. Accurate modeling of these physical processes is essential for a number of applications, including high-current, laser-triggered gas switches. Towards this end, we present a new 3D implicit particle-in-cell simulation model of gas breakdown leading to streamer formation in electronegative gases. The model uses a Monte Carlo treatment for all particle interactions and includes discrete photon generation, transport, and absorption for ultra-violet and soft x-ray radiation. Central to the realization of this fully kinetic particle treatment is an algorithm that manages the total particle count by species while preserving the local momentum distribution functions and conserving charge [D. R. Welch, T. C. Genoni, R. E. Clark, and D. V. Rose, J. Comput. Phys. 227, 143 (2007)]. The simulation model is fully electromagnetic, making it capable of following, for example, the evolution of a gas switch from the point of laser-induced localized breakdown of the gas between electrodes through the successive stages of streamer propagation, initial electrode current connection, and high-current conduction channel evolution, where self-magnetic field effects are likely to be important. We describe the model details and underlying assumptions used and present sample results from 3D simulations of streamer formation and propagation in SF{sub 6}.

  2. Common misconceptions about the dynamical theory of crystal lattices: Cauchy relations, lattice potentials and infinite crystals

    International Nuclear Information System (INIS)

    Elcoro, Luis; Etxebarria, Jesus

    2011-01-01

    The requirement of rotational invariance for lattice potential energies is investigated. Starting from this condition, it is shown that the Cauchy relations for the elastic constants are fulfilled if the lattice potential is built from pair interactions or when the first-neighbour approximation is adopted. This is seldom recognized in widely used solid-state textbooks. Frequently, pair interaction is even considered to be the most general situation. In addition, it is shown that the demand of rotational invariance in an infinite crystal leads to inconsistencies in the symmetry of the elastic tensor. However, for finite crystals, no problems arise, and the Huang conditions are deduced using exclusively a microscopic approach for the elasticity theory, without making any reference to macroscopic parameters. This work may be useful in both undergraduate and graduate level courses to point out the crudeness of the pair-potential interaction and to explore the limits of the infinite-crystal approximation.

  3. High pressure phase transition in Zr–Ni binary system: A first principle study

    Energy Technology Data Exchange (ETDEWEB)

    Mukherjee, Debojyoti, E-mail: debojyoti@barc.gov.in; Sahoo, B.D.; Joshi, K.D.; Gupta, Satish C.

    2015-11-05

    Total energy calculations have been performed on zirconium–nickel (with 50% nickel by atom) binary system to examine its structural stability under high pressure. The evolutionary structure search method in conjunction with density functional theory based projector augmented wave (PAW) method suggested that at zero pressure an orthorhombic phase with space group symmetry Cmcm is the lowest enthalpy structure, in agreement with the experiments. Further, it has been predicted that upon compression at ∼10 GPa, this structure will transform to a lower symmetry triclinic phase (space group P-1) which will remain stable up to ∼50 GPa, the maximum pressure of the present calculations. To support the results of our static lattice calculations, we performed lattice dynamic calculations also on Cmcm and P-1 structures. Lattice dynamic calculations correctly showed that at ambient condition the Cmcm phase is dynamically stable. Further, these calculations carried around the Cmcm to P-1 transition pressure predicted that the Cmcm phase will become unstable dynamically due to failure of acoustic zone boundary phonons, suggesting that the Cmcm to P-1 transition is phonon driven. For P-1 phase our calculations showed that this structure is dynamically stable not only at high pressures but also at ambient condition, indicating that at pressure lower than 10 GPa this phase could be a metastable structure. Further, we have calculated the elastic constants for both the phase at various pressures. - Highlights: • Pressure induced phonon driven orthorhombic to triclinic phase transformations in Zr–Ni binary system at ∼10 GPa. • Elastic and lattice dynamic stability of orthorhombic and triclinic phase. • Exploitation of evolutionary structure searching method to explore high pressure phase of Zr–Ni material.

  4. High pressure mechanical seal

    Science.gov (United States)

    Babel, Henry W. (Inventor); Anderson, Raymond H. (Inventor)

    1996-01-01

    A relatively impervious mechanical seal is formed between the outer surface of a tube and the inside surface of a mechanical fitting of a high pressure fluid or hydraulic system by applying a very thin soft metal layer onto the outer surface of the hard metal tube and/or inner surface of the hard metal fitting. The thickness of such thin metal layer is independent of the size of the tube and/or fittings. Many metals and alloys of those metals exhibit the requisite softness, including silver, gold, tin, platinum, indium, rhodium and cadmium. Suitably, the coating is about 0.0025 millimeters (0.10 mils) in thickness. After compression, the tube and fitting combination exhibits very low leak rates on the order or 10.sup.-8 cubic centimeters per second or less as measured using the Helium leak test.

  5. Temperature Dependence of Lattice Dynamics of Lithium 7

    DEFF Research Database (Denmark)

    Beg, M. M.; Nielsen, Mourits

    1976-01-01

    10% smaller than those at 100 K. Temperature dependences of selected phonons have been studied from 110 K to near the melting point. The energy shifts and phonon linewidths have been evaluated at 293, 383, and 424 K by comparing the widths and energies to those measured at 110 K. The lattice...

  6. Dynamic separation of electron excitation and lattice heating during the photoinduced melting of the periodic lattice distortion in 2H-TaSe2

    NARCIS (Netherlands)

    Zhu, Pengfei; Cao, J.; Zhu, Y.; Geck, J.; Hidaka, Y.; Pjerov, S.; Ritschel, T.; Berger, H.; Shen, Y.; Tobey, R.; Hill, J. P.; Wang, X. J.

    2013-01-01

    The photoinduced structural dynamics in 2H-TaSe2 in the charge-density wave (CDW) state is investigated using MeV ultrafast electron diffraction. By simultaneously tracking both the melting of the periodic lattice distortion (PLD) associated with the CDW and the lattice heating, following an

  7. Scalar meson in dynamical and partially quenched two-flavor QCD: Lattice results and chiral loops

    International Nuclear Information System (INIS)

    Prelovsek, S.; Dawson, C.; Izubuchi, T.; Orginos, K.; Soni, A.

    2004-01-01

    This is an exploratory study of the lightest nonsinglet scalar qq state on the lattice with two dynamical quarks. Domain wall fermions are used for both sea and valence quarks on a 16 3 x32 lattice with an inverse lattice spacing of 1.7 GeV. We extract the scalar meson mass 1.58±0.34 GeV from the exponential time dependence of the dynamical correlators with m val =m sea and N f =2. Since this statistical error bar from dynamical correlators is rather large, we analyze also the partially quenched lattice correlators with m val ≠m sea . They are positive for m val ≥m sea and negative for m val sea . In order to understand this striking effect of partial quenching, we derive the scalar correlator within the partially quenched chiral perturbation theory (ChPT) and find it describes lattice correlators well. The leading unphysical contribution in partially quenched ChPT comes from the exchange of the two pseudoscalar fields and is also positive for m val ≥m sea and negative for m val sea at large t. After the subtraction of this unphysical contribution from the partially quenched lattice correlators, the correlators are positive and exponentially falling. The resulting scalar meson mass 1.51±0.19 GeV from the partially quenched correlators is consistent with the dynamical result and has an appreciably smaller error bar

  8. Emergent dynamic structures and statistical law in spherical lattice gas automata

    Science.gov (United States)

    Yao, Zhenwei

    2017-12-01

    Various lattice gas automata have been proposed in the past decades to simulate physics and address a host of problems on collective dynamics arising in diverse fields. In this work, we employ the lattice gas model defined on the sphere to investigate the curvature-driven dynamic structures and analyze the statistical behaviors in equilibrium. Under the simple propagation and collision rules, we show that the uniform collective movement of the particles on the sphere is geometrically frustrated, leading to several nonequilibrium dynamic structures not found in the planar lattice, such as the emergent bubble and vortex structures. With the accumulation of the collision effect, the system ultimately reaches equilibrium in the sense that the distribution of the coarse-grained speed approaches the two-dimensional Maxwell-Boltzmann distribution despite the population fluctuations in the coarse-grained cells. The emergent regularity in the statistical behavior of the system is rationalized by mapping our system to a generalized random walk model. This work demonstrates the capability of the spherical lattice gas automaton in revealing the lattice-guided dynamic structures and simulating the equilibrium physics. It suggests the promising possibility of using lattice gas automata defined on various curved surfaces to explore geometrically driven nonequilibrium physics.

  9. Emergent dynamic structures and statistical law in spherical lattice gas automata.

    Science.gov (United States)

    Yao, Zhenwei

    2017-12-01

    Various lattice gas automata have been proposed in the past decades to simulate physics and address a host of problems on collective dynamics arising in diverse fields. In this work, we employ the lattice gas model defined on the sphere to investigate the curvature-driven dynamic structures and analyze the statistical behaviors in equilibrium. Under the simple propagation and collision rules, we show that the uniform collective movement of the particles on the sphere is geometrically frustrated, leading to several nonequilibrium dynamic structures not found in the planar lattice, such as the emergent bubble and vortex structures. With the accumulation of the collision effect, the system ultimately reaches equilibrium in the sense that the distribution of the coarse-grained speed approaches the two-dimensional Maxwell-Boltzmann distribution despite the population fluctuations in the coarse-grained cells. The emergent regularity in the statistical behavior of the system is rationalized by mapping our system to a generalized random walk model. This work demonstrates the capability of the spherical lattice gas automaton in revealing the lattice-guided dynamic structures and simulating the equilibrium physics. It suggests the promising possibility of using lattice gas automata defined on various curved surfaces to explore geometrically driven nonequilibrium physics.

  10. Dynamic aperture and performance of the SSC low energy booster lattice

    International Nuclear Information System (INIS)

    Pilat, F.; Bourianoff, G.; Cole, B.; Talman, R.; York, R.

    1991-05-01

    A systematic study of lattice designs proposed for the SSC Low Energy Booster has been performed, where the dynamic behavior of high transition gamma lattices is compared with that of a simpler FODO- like machine. After optimization of the transverse tunes, the dynamic aperture is determined by tracking the chromaticity corrected, ''ideal'' lattices, where the only sources on nonlinearity are the chromaticity sextupoles. The robustness of the lattices against misalignment, systematic and random errors is then evaluated and error compensation schemes worked out. The computational speed of the TEAPOT code has been greatly enhanced by porting and running its tracking core on the Intel iPSC/860 parallel computer. 7 refs., 5 figs., 3 tabs

  11. Lattice dynamics of silver and gold on Krebs's model

    International Nuclear Information System (INIS)

    Bertolo, L.A.; Shukla, M.M.

    1975-01-01

    Phonon dispersion relations along the principal symmetry directions of gold and silver have been calculated for phonons propagating at room temperature. The calculated curves are compared with the recent experimental findings. Also calculated are the lattice heat capacities of these metals at absolute zero temperature. Computed(theta - T) curves of them show good agreements with experimental results. The effect of various forms of the dielectric screening functions on the calculated phonon spectrum of gold and silver has also been investigated

  12. Detection of Damage in a Lattice Mast Excited by Wind by Dynamic Measurements

    DEFF Research Database (Denmark)

    Pedersen, Lars; Brincker, Rune

    2007-01-01

    The paper illustrates the effectiveness of monitoring the dynamic response of a system for detection of damage herein using an output-only assessment scheme. The system is a 20 m height steel lattice mass excited by wind and the mast is instrumented with accelerometers picking up dynamic response...

  13. Many-body dynamics with cold atoms and molecules in optical lattices

    International Nuclear Information System (INIS)

    Schachenmayer, J.

    2012-01-01

    Systems of cold atoms or molecules, trapped in a periodic potential formed from standing waves of laser light, provide an experimental possibility to study strongly correlated many-body lattice models, which are traditionally used in condensed matter physics. Due to the relatively weak energy scales in these ''optical lattices'' (next-neighbor tunneling energies are typically on the order of tens of Hertz), the time-scales of the dynamics in these systems is relatively slow and can be observed in experiments. Furthermore, the microscopic parameters of the models can be very well controlled by lattice laser intensities and external fields. Thus, optical lattices provide an excellent framework to study many-body quantum non-equilibrium dynamics, which on the theoretical level is the topic of this thesis. This thesis contains a study of many-body dynamics in optical lattices for both idealized isolated models and realistic models with imperfections. It is centered around four main topics: The first two topics are studies of coherent many-body dynamics. This contains explicitly: (i) an analysis of the possibility to dynamically prepare crystalline states of Rydberg atoms or polar molecules by adiabatically tuning laser parameters; and (ii) a study of the collapses and revivals of the momentum-distribution of a Bose-Einstein condensate with a fixed number of atoms, which is suddenly loaded into a deep optical lattice. The third main topic is entanglement and specifically the dynamical growth of entanglement between portions of an optical lattice in quench experiments. A method to create and measure large-scale entanglement is presented in this thesis. The fourth main topic addresses classical noise. Specifically, a system of atoms in an optical lattice, which is created from lasers with intensity fluctuations, is analyzed in this work. The noisy evolution of many-body correlation functions is studied and a method to cancel this noise in a realistic experimental setup is

  14. Dynamic colloidal sorting on a magnetic bubble lattice

    Science.gov (United States)

    Tierno, Pietro; Soba, Alejandro; Johansen, Tom H.; Sagués, Francesc

    2008-11-01

    We use a uniaxial garnet film with a magnetic bubble lattice to sort paramagnetic colloidal particles with different diameters, i.e., 1.0 and 2.8μm. We apply an external magnetic field which precesses around an axis normal to the film with a frequency Ω =62.8s-1 and intensity 3120A/m bubbles while the others are transported through the array. We complement the experimental measurements with numerical simulations to explore the sorting capability for particles with different magnetic moments.

  15. Swamp plots for dynamic aperture studies of PEP-II lattices

    International Nuclear Information System (INIS)

    Yan, Y.T.; Irwin, J.; Cai, Y.; Chen, T.; Ritson, D.

    1995-01-01

    With a newly developed algorithm using resonance basis Lie generators and their evaluation with action-angle Poisson bracket maps (nPB tracking) the authors have been able to perform fast tracking for dynamic aperture studies of PEP-II lattices as well as incorporate lattice nonlinearities in beam-beam studies. They have been able to better understand the relationship between dynamic apertures and the tune shift and resonance coefficients in the generators of the one-turn maps. To obtain swamp plots (dynamic aperture vs. working point) of the PEP-II lattices, they first compute a one-turn resonance basis map for a nominal working point and then perform nPB tracking by switching the working point while holding fixed all other terms in the map. Results have been spot-checked by comparing with element-by-element tracking

  16. Mei symmetry and conservation laws of discrete nonholonomic dynamical systems with regular and irregular lattices

    International Nuclear Information System (INIS)

    Zhao Gang-Ling; Chen Li-Qun; Fu Jing-Li; Hong Fang-Yu

    2013-01-01

    In this paper, Noether symmetry and Mei symmetry of discrete nonholonomic dynamical systems with regular and the irregular lattices are investigated. Firstly, the equations of motion of discrete nonholonomic systems are introduced for regular and irregular lattices. Secondly, for cases of the two lattices, based on the invariance of the Hamiltomian functional under the infinitesimal transformation of time and generalized coordinates, we present the quasi-extremal equation, the discrete analogues of Noether identity, Noether theorems, and the Noether conservation laws of the systems. Thirdly, in cases of the two lattices, we study the Mei symmetry in which we give the discrete analogues of the criterion, the theorem, and the conservative laws of Mei symmetry for the systems. Finally, an example is discussed for the application of the results

  17. Digital Quantum Simulation of Z_{2} Lattice Gauge Theories with Dynamical Fermionic Matter.

    Science.gov (United States)

    Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J Ignacio

    2017-02-17

    We propose a scheme for digital quantum simulation of lattice gauge theories with dynamical fermions. Using a layered optical lattice with ancilla atoms that can move and interact with the other atoms (simulating the physical degrees of freedom), we obtain a stroboscopic dynamics which yields the four-body plaquette interactions, arising in models with (2+1) and higher dimensions, without the use of perturbation theory. As an example we show how to simulate a Z_{2} model in (2+1) dimensions.

  18. Critique of the Brownian approximation to the generalized Langevin equation in lattice dynamics

    International Nuclear Information System (INIS)

    Diestler, D.J.; Riley, M.E.

    1985-01-01

    We consider the classical motion of a harmonic lattice in which only those atoms in a certain subset of the lattice (primary zone) may interact with an external force. The formally exact generalized Langevin equation (GLE) for the primary zone is an appropriate description of the dynamics. We examine a previously proposed Brownian, or frictional damping, approximation that reduces the GLE to a set of coupled ordinary Langevin equations for the primary atoms. It is shown that the solution of these equations can contain undamped motion if there is more than one atom in the primary zone. Such motion is explicitly demonstrated for a model that has been used to describe energy transfer in atom--surface collisions. The inability of the standard Brownian approximation to yield an acceptable, physically meaningful result for primary zones comprising more than one atom suggests that the Brownian approximation may introduce other spurious dynamical effects. Further work on damping of correlated motion in lattices is needed

  19. Superexchange-mediated magnetization dynamics with ultracold alkaline-earth atoms in an optical lattice

    International Nuclear Information System (INIS)

    Zhu Shaobing; Qian Jun; Wang Yuzhu

    2017-01-01

    Superexchange and inter-orbital spin-exchange interactions are key ingredients for understanding (orbital) quantum magnetism in strongly correlated systems and have been realized in ultracold atomic gases. Here we study the spin dynamics of ultracold alkaline-earth atoms in an optical lattice when the two exchange interactions coexist. In the superexchange interaction dominating regime, we find that the time-resolved spin imbalance shows a remarkable modulated oscillation, which can be attributed to the interplay between local and nonlocal quantum mechanical exchange mechanisms. Moreover, the filling of the long-lived excited atoms affects the collapse and revival of the magnetization dynamics. These observations can be realized in state-dependent optical lattices combined with the state-of-the-art advances in optical lattice clock spectroscopy. (paper)

  20. Dynamics, stability, and statistics on lattices and networks

    International Nuclear Information System (INIS)

    Livi, Roberto

    2014-01-01

    These lectures aim at surveying some dynamical models that have been widely explored in the recent scientific literature as case studies of complex dynamical evolution, emerging from the spatio-temporal organization of several coupled dynamical variables. The first message is that a suitable mathematical description of such models needs tools and concepts borrowed from the general theory of dynamical systems and from out-of-equilibrium statistical mechanics. The second message is that the overall scenario is definitely reacher than the standard problems in these fields. For instance, systems exhibiting complex unpredictable evolution do not necessarily exhibit deterministic chaotic behavior (i.e., Lyapunov chaos) as it happens for dynamical models made of a few degrees of freedom. In fact, a very large number of spatially organized dynamical variables may yield unpredictable evolution even in the absence of Lyapunov instability. Such a mechanism may emerge from the combination of spatial extension and nonlinearity. Moreover, spatial extension allows one to introduce naturally disorder, or heterogeneity of the interactions as important ingredients for complex evolution. It is worth to point out that the models discussed in these lectures share such features, despite they have been inspired by quite different physical and biological problems. Along these lectures we describe also some of the technical tools employed for the study of such models, e.g., Lyapunov stability analysis, unpredictability indicators for “stable chaos,” hydrodynamic description of transport in low spatial dimension, spectral decomposition of stochastic dynamics on directed networks, etc

  1. Nonreciprocal acoustics and dynamics in the in-plane oscillations of a geometrically nonlinear lattice.

    Science.gov (United States)

    Zhang, Zhen; Koroleva, I; Manevitch, L I; Bergman, L A; Vakakis, A F

    2016-09-01

    We study the dynamics and acoustics of a nonlinear lattice with fixed boundary conditions composed of a finite number of particles coupled by linear springs, undergoing in-plane oscillations. The source of the strongly nonlinearity of this lattice is geometric effects generated by the in-plane stretching of the coupling linear springs. It has been shown that in the limit of low energy the lattice gives rise to a strongly nonlinear acoustic vacuum, which is a medium with zero speed of sound as defined in classical acoustics. The acoustic vacuum possesses strongly nonlocal coupling effects and an orthogonal set of nonlinear standing waves [or nonlinear normal modes (NNMs)] with mode shapes identical to those of the corresponding linear lattice; in contrast to the linear case, however, all NNMs except the one with the highest wavelength are unstable. In addition, the lattice supports two types of waves, namely, nearly linear sound waves (termed "L waves") corresponding to predominantly axial oscillations of the particles and strongly nonlinear localized propagating pulses (termed "NL pulses") corresponding to predominantly transverse oscillating wave packets of the particles with localized envelopes. We show the existence of nonlinear nonreciprocity phenomena in the dynamics and acoustics of the lattice. Two opposite cases are examined in the limit of low energy. The first gives rise to nonreciprocal dynamics and corresponds to collective, spatially extended transverse loading of the lattice leading to the excitation of individual, predominantly transverse NNMs, whereas the second case gives rise to nonreciprocal acoutics by considering the response of the lattice to spatially localized, transverse impulse or displacement excitations. We demonstrate intense and recurring energy exchanges between a directly excited NNM and other NNMs with higher wave numbers, so that nonreciprocal energy exchanges from small-to-large wave numbers are established. Moreover, we show the

  2. A Dynamic Momentum Compaction Factor Lattice for Improvements to Stochastic Cooling in Storage Rings

    Energy Technology Data Exchange (ETDEWEB)

    Olivieri, David Nicholas [Massachusetts U., Amherst

    1996-01-01

    A dynamic momentum compaction factor, also referred to as a dynamic $\\Delta \\gamma \\tau$, lattice for the FNAL Antiproton Source Debuncher Storage Ring is studied, both theoretically and experimentally, for the purpose of improving stochastic precooling, and hence, improving the global antiproton production and stacking performance. A dynamic $\\Delta \\gamma \\tau$ lattice is proposed due to the competing requirements inherent within the Debuncher storage ring upon $\\gamma \\tau$· Specifically, the Debuncher storage ring performs two disparate functions, $(i)$ accepting and debunching a large number of $\\overline{p}$s/pulse at the outset of the production cycle, which would perform ideally with a large value of $\\gamma\\tau$, and $(ii)$ subsequently employing stochastic cooling throughout the remainder of the $\\overline{p}$ production cycle for improved transfer and stacking efficiency into the Accumulator, for which a small value $\\gamma \\tau$ is ideal in order to reduce the diffusive heating caused by the mixing factor. In the initial design of the Debuncher optical lattice, an intermediate value of $\\gamma \\tau$ was chosen as a compromise between the two functional requirements. The goal of the thesis is to improve stochastic precooling by changing $\\gamma \\tau$ between two desired values during each p production cycle. In particular, the dynamic $\\Delta \\gamma \\tau$ lattice accomplishes a reduction in $\\gamma \\tau$, and hence the mixing factor, through an uniform increase to the dispersion throughout the arc sections of the storage ring. Experimental measurements of cooling rates and system performance parameters, with the implementation of the dynamic $\\Delta \\gamma \\tau$ lattice, are in agreement with theoretical predictions based upon a detailed integration of the stochastic cooling Fokker Planck equations. Based upon the consistency between theory and experiment, predictions of cooling rates are presented for future operational

  3. Recent results of EPR and Moessbauer investigations on lattice dynamics in ammonium sulphate

    CERN Document Server

    Grecu, M N; Grecu, V V

    2003-01-01

    Recent results of the lattice dynamics investigation on ammonium sulfate are reported based on recent experiments carried out using using the non-destructive experimental technique of EPR and NGR. The main results confirm the presence and the contribution of a soft mode, which accompanied the paraferroelectric phase transition in the investigated crystal. (authors)

  4. Efficiencies of dynamic Monte Carlo algorithms for off-lattice particle systems with a single impurity

    KAUST Repository

    Novotny, M.A.; Watanabe, Hiroshi; Ito, Nobuyasu

    2010-01-01

    The efficiency of dynamic Monte Carlo algorithms for off-lattice systems composed of particles is studied for the case of a single impurity particle. The theoretical efficiencies of the rejection-free method and of the Monte Carlo with Absorbing

  5. Effect of three-body forces on the lattice dynamics of noble metals

    Indian Academy of Sciences (India)

    A simple method to generate an effective electron–ion interaction pseudopotential from the energy wave number characteristic obtained by first principles calculations has been suggested. This effective potential has been used, in third order perturbation, to study the effect of three-body forces on the lattice dynamics of ...

  6. Efficiencies of dynamic Monte Carlo algorithms for off-lattice particle systems with a single impurity

    KAUST Repository

    Novotny, M.A.

    2010-02-01

    The efficiency of dynamic Monte Carlo algorithms for off-lattice systems composed of particles is studied for the case of a single impurity particle. The theoretical efficiencies of the rejection-free method and of the Monte Carlo with Absorbing Markov Chains method are given. Simulation results are presented to confirm the theoretical efficiencies. © 2010.

  7. High-order dynamic lattice method for seismic simulation in anisotropic media

    Science.gov (United States)

    Hu, Xiaolin; Jia, Xiaofeng

    2018-03-01

    The discrete particle-based dynamic lattice method (DLM) offers an approach to simulate elastic wave propagation in anisotropic media by calculating the anisotropic micromechanical interactions between these particles based on the directions of the bonds that connect them in the lattice. To build such a lattice, the media are discretized into particles. This discretization inevitably leads to numerical dispersion. The basic lattice unit used in the original DLM only includes interactions between the central particle and its nearest neighbours; therefore, it represents the first-order form of a particle lattice. The first-order lattice suffers from numerical dispersion compared with other numerical methods, such as high-order finite-difference methods, in terms of seismic wave simulation. Due to its unique way of discretizing the media, the particle-based DLM no longer solves elastic wave equations; this means that one cannot build a high-order DLM by simply creating a high-order discrete operator to better approximate a partial derivative operator. To build a high-order DLM, we carry out a thorough dispersion analysis of the method and discover that by adding more neighbouring particles into the lattice unit, the DLM will yield different spatial accuracy. According to the dispersion analysis, the high-order DLM presented here can adapt the requirement of spatial accuracy for seismic wave simulations. For any given spatial accuracy, we can design a corresponding high-order lattice unit to satisfy the accuracy requirement. Numerical tests show that the high-order DLM improves the accuracy of elastic wave simulation in anisotropic media.

  8. Lattice Dynamical Properties of Ferroelectric Thin Films at the Nanoscale

    Energy Technology Data Exchange (ETDEWEB)

    Xi, Xiaoxing [Temple University

    2014-01-13

    In this project, we have successfully demonstrated atomic layer-by-layer growth by laser MBE from separate targets by depositing SrTiO3 films from SrO and TiO2 targets. The RHEED intensity oscillation was used to monitor and control the growth of each SrO and TiO2 layer. We have shown that by using separate oxide targets, laser MBE can achieve the same level of stoichiometry control as the reactive MBE. We have also studied strain relaxation in LaAlO3 films and its effect on the 2D electron gas at LaAlO3/SrTiO3 interface. We found that there are two layers of different in-plane lattice constants in the LaAlO3 films, one next to the SrTiO3 substrate nearly coherently strained, while the top part relaxed as the film thickness increases above 20 unit cells. This strain relaxation significantly affect the transport properties of the LaAlO3/SrTiO3 interface.

  9. On high-pressure melting of tantalum

    Science.gov (United States)

    Luo, Sheng-Nian; Swift, Damian C.

    2007-01-01

    The issues related to high-pressure melting of Ta are discussed within the context of diamond-anvil cell (DAC) and shock wave experiments, theoretical calculations and common melting models. The discrepancies between the extrapolations of the DAC melting curve and the melting point inferred from shock wave experiments, cannot be reconciled either by superheating or solid-solid phase transition. The failure to reproduce low-pressure DAC melting curve by melting models such as dislocation-mediated melting and the Lindemann law, and molecular dynamics and quantum mechanics-based calculations, undermines their predictions at moderate and high pressures. Despite claims to the contrary, the melting curve of Ta (as well as Mo and W) remains inconclusive at high pressures.

  10. Fundamentals of high pressure adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Y.P.; Zhou, L. [Tianjin University, Tianjin (China). High Pressure Adsorption Laboratory

    2009-12-15

    High-pressure adsorption attracts research interests following the world's attention to alternative fuels, and it exerts essential effect on the study of hydrogen/methane storage and the development of novel materials addressing to the storage. However, theoretical puzzles in high-pressure adsorption hindered the progress of application studies. Therefore, the present paper addresses the major theoretical problems that challenged researchers: i.e., how to model the isotherms with maximum observed in high-pressure adsorption; what is the adsorption mechanism at high pressures; how do we determine the quantity of absolute adsorption based on experimental data. Ideology and methods to tackle these problems are elucidated, which lead to new insights into the nature of high-pressure adsorption and progress in application studies, for example, in modeling multicomponent adsorption, hydrogen storage, natural gas storage, and coalbed methane enrichment, was achieved.

  11. Nonequilibriun Dynamic Phases of Driven Vortex Lattices in Superconductors with Periodic Pinning Arrays

    Science.gov (United States)

    Reichhardt, C.; Olson, C. J.; Nori, F.

    1998-03-01

    We present results from extensive simulations of driven vortex lattices interacting with periodic pinning arrays. Changing an applied driving force produces an exceptionally rich variety of distinct dynamic phases which include over a dozen well defined plastic flow phases. Transitions between different dynamical phases are marked by sharp jumps in the V(I) curves that coincide with distinct changes in the vortex trajectories and vortex lattice order. A series of dynamical phase diagrams are presented which outline the onset of the different dynamical phases (C. Reichhardt, C.J. Olson, and F. Nori, Phys. Rev. Lett. 78), 2648 (1997); and to be published. Videos are avaliable at http://www-personal.engin.umich.edu/ñori/. Using force balance arguments, several of the phase boundaries can be derived analyticaly.

  12. Continuous time modelling of dynamical spatial lattice data observed at sparsely distributed times

    DEFF Research Database (Denmark)

    Rasmussen, Jakob Gulddahl; Møller, Jesper

    2007-01-01

    Summary. We consider statistical and computational aspects of simulation-based Bayesian inference for a spatial-temporal model based on a multivariate point process which is only observed at sparsely distributed times. The point processes are indexed by the sites of a spatial lattice......, and they exhibit spatial interaction. For specificity we consider a particular dynamical spatial lattice data set which has previously been analysed by a discrete time model involving unknown normalizing constants. We discuss the advantages and disadvantages of using continuous time processes compared...... with discrete time processes in the setting of the present paper as well as other spatial-temporal situations....

  13. Dynamical phase transition in a fully frustrated Josephson array on a square lattice

    International Nuclear Information System (INIS)

    Fisher, K. D.; Stroud, D.; Janin, L.

    1999-01-01

    We study dynamical phase transitions at temperature T=0 in a fully frustrated square Josephson junction array subject to a driving current density, which has nonzero components i x , i y parallel to both axes of the lattice. Our numerical results show clear evidence for three dynamical phases: a pinned vortex lattice characterized by zero time-averaged voltages x > t and y > t , a ''plastic'' phase in which both x > t and y > t are nonzero, and a moving lattice phase in which only one of the time-average voltage components is nonzero. The last of these has a finite transverse critical current: if a current is applied in the x direction, a nonzero transverse current density i y is required before y > t becomes nonzero. The voltage traces in the moving lattice phase are periodic in time. By contrast, the voltages in the plastic phase have continuous power spectra that are weakly dependent on frequency. This phase diagram is found numerically to be qualitatively unchanged by the presence of weak disorder. We also describe two simple analytical models that recover some, but not all, the characteristics of the three dynamical phases, and of the phase diagram calculated numerically. (c) 1999 The American Physical Society

  14. High pressure study of high-temperature superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Souliou, Sofia-Michaela

    2014-09-29

    The current thesis studies experimentally the effect of high external pressure on high-T{sub c} superconductors. The structure and lattice dynamics of several members of the high-T{sub c} cuprate and Fe-based superconductors families were investigated by means of Raman spectroscopy and X-ray diffraction under well-controlled, hydrostatic high pressure and low temperature conditions. The lattice dynamics of the high-T{sub c} superconductor YBa{sub 2}Cu{sub 3}O{sub 6+x} have been investigated systematically by Raman spectroscopy as a function of doping (x = 0.95, 0.75, 0.60, 0.55, and 0.45) and external pressure. Under ambient pressure conditions, in addition to the Raman modes expected from group theory, we observe new Raman active phonons upon cooling the underdoped samples, at temperatures well above the superconducting transition temperature. The doping dependence and the onset temperatures of the new Raman features suggest that they are associated with the incommensurate charge density wave (CDW) state recently discovered in underdoped cuprates using synchrotron X-ray scattering techniques. Under high pressure conditions (from 2 to 12 GPa), our Raman measurements on highly ordered underdoped YBa{sub 2}Cu{sub 3}O{sub 6.55} samples do not show any of the new Raman phonons seen at ambient pressure. High pressure and low temperature Raman measurements have been performed on the underdoped superconductor YBa{sub 2}Cu{sub 4}O{sub 8}. A clear renormalization of some of the Raman phonons is seen below T{sub c} as a result of the changes in the phonon self-energy upon the opening of the superconducting gap, with the most prominent one being that of the B{sub 1g}-like buckling phonon mode. The amplitude of this renormalization strongly increases with pressure, resembling the effect of hole doping in YBa{sub 2}Cu{sub 3}O{sub 6+x}. At ∝ 10 GPa, the system undergoes a reversible pressure-induced structural phase transition to a non-centrosymmmetric structure (space group

  15. High pressure study of high-temperature superconductors

    International Nuclear Information System (INIS)

    Souliou, Sofia-Michaela

    2014-01-01

    The current thesis studies experimentally the effect of high external pressure on high-T c superconductors. The structure and lattice dynamics of several members of the high-T c cuprate and Fe-based superconductors families were investigated by means of Raman spectroscopy and X-ray diffraction under well-controlled, hydrostatic high pressure and low temperature conditions. The lattice dynamics of the high-T c superconductor YBa 2 Cu 3 O 6+x have been investigated systematically by Raman spectroscopy as a function of doping (x = 0.95, 0.75, 0.60, 0.55, and 0.45) and external pressure. Under ambient pressure conditions, in addition to the Raman modes expected from group theory, we observe new Raman active phonons upon cooling the underdoped samples, at temperatures well above the superconducting transition temperature. The doping dependence and the onset temperatures of the new Raman features suggest that they are associated with the incommensurate charge density wave (CDW) state recently discovered in underdoped cuprates using synchrotron X-ray scattering techniques. Under high pressure conditions (from 2 to 12 GPa), our Raman measurements on highly ordered underdoped YBa 2 Cu 3 O 6.55 samples do not show any of the new Raman phonons seen at ambient pressure. High pressure and low temperature Raman measurements have been performed on the underdoped superconductor YBa 2 Cu 4 O 8 . A clear renormalization of some of the Raman phonons is seen below T c as a result of the changes in the phonon self-energy upon the opening of the superconducting gap, with the most prominent one being that of the B 1g -like buckling phonon mode. The amplitude of this renormalization strongly increases with pressure, resembling the effect of hole doping in YBa 2 Cu 3 O 6+x . At ∝ 10 GPa, the system undergoes a reversible pressure-induced structural phase transition to a non-centrosymmmetric structure (space group Imm2). The structural transition is clearly reflected in the high pressure

  16. Dynamic Aperture Studies for the LHC High Luminosity Lattice

    CERN Document Server

    De Maria, R; Giovannozzi, Massimo; Mcintosh, Eric; Cai, Y; Nosochkov, Y; Wang, M H

    2015-01-01

    Since quite some time, dynamic aperture studies have been undertaken with the aim of specifying the required field quality of the new magnets that will be installed in the LHC ring in the framework of the high-luminosity upgrade. In this paper the latest results concerning the specification work will be presented, taking into account both injection and collision energies and the field quality contribution from all the magnets in the newly designed interaction regions.

  17. Systematic study of the lattice dynamics of the uranium rocksalt-structure compounds

    International Nuclear Information System (INIS)

    Jackman, J.A.; Holden, T.M.; Buyers, W.J.L.; DuPlessis, P. de V.; Vogt, O.; Genossar, J.

    1986-01-01

    The phonon-dispersion relations of USe and UTe have been determined by the inelastic scattering of thermal neutrons. All existing phonon measurements for the UX series, viz., UC, UN, UAs, USb, US, USe, and UTe, have been fitted to the rigid-ion and shell models and dispersion relations have been predicted for UP. The U-X force constants dominate the lattice dynamics and are nearly constant for the series, whereas the U-U force constants vary systematically from being large and positive for the compounds with the smallest lattice parameter to being negative for the chalcogenide series. The negative U-U force constant is identified with destabilizing f-d interactions. Elastic constants, derived from the slopes of the dispersion relations and from ultrasound velocity measurements, have been determined. The bulk modulus decreases unusually rapidly as the lattice parameter increases and is in fair agreement with band-structure calculations

  18. Dynamical barrier for the formation of solitary waves in discrete lattices

    International Nuclear Information System (INIS)

    Kevrekidis, P.G.; Espinola-Rocha, J.A.; Drossinos, Y.; Stefanov, A.

    2008-01-01

    We consider the problem of the existence of a dynamical barrier of 'mass' that needs to be excited on a lattice site to lead to the formation and subsequent persistence of localized modes for a nonlinear Schroedinger lattice. We contrast the existence of a dynamical barrier with its absence in the static theory of localized modes in one spatial dimension. We suggest an energetic criterion that provides a sufficient, but not necessary, condition on the amplitude of a single-site initial condition required to form a solitary wave. We show that this effect is not one-dimensional by considering its two-dimensional analog. The existence of a sufficient condition for the excitation of localized modes in the non-integrable, discrete, nonlinear Schroedinger equation is compared to the dynamics of excitations in the integrable, both discrete and continuum, version of the nonlinear Schroedinger equation

  19. Dynamical barrier for the formation of solitary waves in discrete lattices

    Energy Technology Data Exchange (ETDEWEB)

    Kevrekidis, P.G. [Department of Mathematics and Statistics, University of Massachusetts, Amherst, MA 01003 (United States)], E-mail: kevrekid@math.umass.edu; Espinola-Rocha, J.A. [Department of Mathematics and Statistics, University of Massachusetts, Amherst, MA 01003 (United States); Drossinos, Y. [European Commission, Joint Research Centre, I-21020 Ispra (Vatican City State, Holy See,) (Italy); School of Mechanical and Systems Engineering, University of Newcastle upon Tyne, Newcastle upon Tyne NE1 7RU (United Kingdom); Stefanov, A. [Department of Mathematics, University of Kansas, 1460 Jayhawk Blvd., Lawrence, KS 66045-7523 (United States)

    2008-03-24

    We consider the problem of the existence of a dynamical barrier of 'mass' that needs to be excited on a lattice site to lead to the formation and subsequent persistence of localized modes for a nonlinear Schroedinger lattice. We contrast the existence of a dynamical barrier with its absence in the static theory of localized modes in one spatial dimension. We suggest an energetic criterion that provides a sufficient, but not necessary, condition on the amplitude of a single-site initial condition required to form a solitary wave. We show that this effect is not one-dimensional by considering its two-dimensional analog. The existence of a sufficient condition for the excitation of localized modes in the non-integrable, discrete, nonlinear Schroedinger equation is compared to the dynamics of excitations in the integrable, both discrete and continuum, version of the nonlinear Schroedinger equation.

  20. Phonon-mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics-based Methods

    Energy Technology Data Exchange (ETDEWEB)

    Chernatynskiy, Aleksandr [Univ. of Florida, Gainesville, FL (United States); Turney, Joseph E. [Carnegie Mellon Univ., Pittsburgh, PA (United States); McGaughey, Alan J. H. [Carnegie Mellon Univ., Pittsburgh, PA (United States); Amon, Christina H. [Univ. of Toronto, ON (Canada); Phillpot, Simon R. [Univ. of Florida, Gainesville, FL (United States)

    2011-07-22

    Phonon properties predicted from lattice dynamics calculations and the Boltzmann Transport Equation (BTE) are used to elucidate the thermal-transport properties of ionic materials. It is found that a rigorous treatment of the Coulombic interactions within the harmonic analysis is needed for the analysis of the phonon structure of the solid, while a short-range approximation is sufficient for the third-order force constants. The effects on the thermal conductivity of the relaxation time approximation, the classical approximation to the phonon statistics, the direct summation method for the electrostatic interactions, and the quasi-harmonic approximation to lattice dynamics are quantified. Quantitative agreement is found between predictions from molecular dynamics simulations (a method valid at temperatures above the Debye temperature) and the BTE result within quasi-harmonic approximation over a wide temperature range.

  1. Magnetic nanoparticles in fluid environment: combining molecular dynamics and Lattice-Boltzmann

    Energy Technology Data Exchange (ETDEWEB)

    Melenev, Petr, E-mail: melenev@icmm.ru [Ural Federal University, 4, Turgeneva str., 620000 Ekaterinburg (Russian Federation); Institute of Continuous Media Mechanics, 1, Koroleva str., 614013 Perm (Russian Federation)

    2017-06-01

    Hydrodynamic interactions between magnetic nanoparticles suspended in the Newtonian liquid are accounted for using a combination of the lattice Boltzmann method and molecular dynamics simulations. Nanoparticle is modelled by the system of molecular dynamics material points (which form structure resembles raspberry) coupled to the lattice Boltzmann fluid. The hydrodynamic coupling between the colloids is studied by simulations of the thermo-induced rotational diffusion of two raspberry objects. It was found that for the considered range of model parameters the approaching of the raspberries leads to slight retard of the relaxation process. The presence of the weak magnetic dipolar interaction between the objects leads to modest decrease of the relaxation time and the extent of the acceleration of the diffusion is intensified along with magnetic forces. - Highlights: • The combination of molecular dynamics and lattice Boltzmann method is utilized for the reveal of the role of hydrodynamic interaction in rotational dynamics of colloid particles. • The verification of the model parameters is done based on the comparison with the results of Langevin dynamics. • For the task of free rotational diffusion of the pair of colloid particles the influence of the hydrodynamic interactions on the relaxation time is examined in the case of nonmagnetic particles and at the presence of weak dipolar interaction.

  2. Light hadrons from lattice QCD with light (u,d), strange and charm dynamical quarks

    Energy Technology Data Exchange (ETDEWEB)

    Baron, R. [CEA, Centre de Saclay, 91 - Gif-sur-Yvette (France). IRFU/Service de Physique Nucleaire; Boucaud, P. [CNRS et Paris-Sud 11 Univ., 91 - Orsay (France). Lab. de Physique Theorique; Carbonell, J. [Lab. de Physique Subatomique et Cosmologie, 38 - Grenoble (FR)] (and others)

    2010-04-15

    We present results of lattice QCD simulations with mass-degenerate up and down and mass-split strange and charm (N{sub f}=2+1+1) dynamical quarks using Wilson twisted mass fermions at maximal twist. The tuning of the strange and charm quark masses is performed at two values of the lattice spacing a {approx} 0:078 fm and a {approx}0.086 fm with lattice sizes ranging from L{approx}1.9 fm to L{approx}2.8 fm. We measure with high statistical precision the light pseudoscalar mass m{sub PS} and decay constant f{sub PS} in a range 270lattice spacing, several lattice sizes as well as different values of the light, strange and charm quark masses to explore the systematic effects. A first study of discretisation effects in light-quark observables and a comparison to N{sub f}=2 results are performed. (orig.)

  3. Light hadrons from lattice QCD with light (u,d), strange and charm dynamical quarks

    International Nuclear Information System (INIS)

    Baron, R.

    2010-04-01

    We present results of lattice QCD simulations with mass-degenerate up and down and mass-split strange and charm (N f =2+1+1) dynamical quarks using Wilson twisted mass fermions at maximal twist. The tuning of the strange and charm quark masses is performed at two values of the lattice spacing a ∼ 0:078 fm and a ∼0.086 fm with lattice sizes ranging from L∼1.9 fm to L∼2.8 fm. We measure with high statistical precision the light pseudoscalar mass m PS and decay constant f PS in a range 270 PS 0 and anti l 3,4 of SU(2) chiral perturbation theory. We use the two values of the lattice spacing, several lattice sizes as well as different values of the light, strange and charm quark masses to explore the systematic effects. A first study of discretisation effects in light-quark observables and a comparison to N f =2 results are performed. (orig.)

  4. High Pressure Industrial Water Facility

    Science.gov (United States)

    1992-01-01

    In conjunction with Space Shuttle Main Engine testing at Stennis, the Nordberg Water Pumps at the High Pressure Industrial Water Facility provide water for cooling the flame deflectors at the test stands during test firings.

  5. High Pressure Research on Materials

    Indian Academy of Sciences (India)

    example, represents the stress on the x plane in the y direction. There are three .... optical studies and studying compressibility of fluids. 3.2 Opposed ..... [4] G N Peggs, High Pressure Measurement Techniques, Applied Science. Publishers ...

  6. Lattice dynamics of ZnAl{sub 2}O{sub 4} and ZnGa{sub 2}O{sub 4} under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Moreno, S.; Rodriguez-Hernandez, P.; Munoz, A. [Departamento de Fisica Fundamental II, MALTA Consolider Team, Instituto de Materiales y Nanotecnologia Universidad de La Laguna, La Laguna 38205, Tenerife (Spain); Romero, A.H. [CINVESTAV-Queretaro Libramiento Norponiente No 2000 Real de Juriquilla 76230 Queretaro, Qro (Mexico); Manjon, F.J. [Instituto de Diseno para la Fabricacion y Produccion Automatizada, MALTA Consolider Team, Universitat Politecnica de Valencia, 46022 Valencia (Spain); Errandonea, D. [Fundacion General de la Universidad de Valencia ICMUV, MALTA Consolider Team, Edificio de Investigacion, C/Dr. Moliner 50, Burjassot, 46100 Valencia (Spain); Rusu, E.; Ursaki, V.V. [Institute of Applied Physics, Academy of Sciences of Moldova, 2028 Chisinau (Moldova)

    2011-01-15

    In this work we present a first-principles density functional study of the vibrational properties of ZnAl{sub 2}O{sub 4} and ZnGa{sub 2}O{sub 4} as function of hydrostatic pressure. Based on our previous structural characterization of these two compounds under pressure, herewith, we report the pressure dependence on both systems of the vibrational modes for the cubic spinel structure, for the CaFe{sub 2}O{sub 4}-type structure (Pnma) in ZnAl{sub 2}O{sub 4} and for marokite (Pbcm) ZnGa{sub 2}O{sub 4}. Additionally we report a second order phase transition in ZnGa{sub 2}O{sub 4} from the marokite towards the CaTi{sub 2}O{sub 4}-type structure (Cmcm), for which we also calculate the pressure dependence of the vibrational modes at the {gamma} point. Our calculations are complemented with Raman scattering measurements up to 12 GPa that show a good overall agreement between our calculated and measured mode frequencies. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  7. Nucleon structure in lattice QCD with dynamical domain-wall fermions quarks

    International Nuclear Information System (INIS)

    Huey-Wen Lin; Shigemi Ohta

    2006-01-01

    We report RBC and RBC/UKQCD lattice QCD numerical calculations of nucleon electroweak matrix elements with dynamical domain-wall fermions (DWF) quarks. The first, RBC, set of dynamical DWF ensembles employs two degenerate flavors of DWF quarks and the DBW2 gauge action. Three sea quark mass values of 0.04, 0.03 and 0.02 in lattice units are used with about 200 gauge configurations each. The lattice cutoff is about 1.7 GeV and the spatial volume is about (1.9 fm) 3 . Despite the small volume, the ratio of the isovector vector and axial charges g A /g V and that of structure function moments u-d / Δ u-Δ d are in agreement with experiment, and show only very mild quark mass dependence. The second, RBC/UK, set of ensembles employs one strange and two degenerate (up and down) dynamical DWF quarks and Iwasaki gauge action. The strange quark mass is set at 0.04, and three up/down mass values of 0.03, 0.02 and 0.01 in lattice units are used. The lattice cutoff is about 1.6 GeV and the spatial volume is about (3.0 fm) 3 . Even with preliminary statistics of 25-30 gauge configurations, the ratios g A /g V and u-d / Δu - Δd are consistent with experiment and show only very mild quark mass dependence. Another structure function moment, d 1 , though yet to be renormalized, appears small in both sets

  8. NUCLEON STRUCTURE IN LATTICE QCD WITH DYNAMICAL DOMAIN--WALL FERMIONS QUARKS

    International Nuclear Information System (INIS)

    LIN, H.W.; OHTA, S.

    2006-01-01

    We report RBC and RBC/UKQCD lattice QCD numerical calculations of nucleon electroweak matrix elements with dynamical domain-wall fermions (DWF) quarks. The first, RBC, set of dynamical DWF ensembles employs two degenerate flavors of DWF quarks and the DBW2 gauge action. Three sea quark mass values of 0.04, 0.03 and 0.02 in lattice units are used with 220 gauge configurations each. The lattice cutoff is a -1 ∼ 1.7GeV and the spatial volume is about (1.9fm) 3 . Despite the small volume, the ratio of the isovector vector and axial charges g A /g V and that of structure function moments u-d / Δu-Δd are in agreement with experiment, and show only very mild quark mass dependence. The second, RBC/UK, set of ensembles employs one strange and two degenerate (up and down) dynamical DWF quarks and Iwasaki gauge action. The strange quark mass is set at 0.04, and three up/down mass values of 0.03, 0.02 and 0.01 in lattice units are used. The lattice cutoff is a -1 ∼ 1.6GeV and the spatial volume is about (3.0fm) 3 . Even with preliminary statistics of 25-30 gauge configurations, the ratios g A /g V and u-d / Δu-Δd are consistent with experiment and show only very mild quark mass dependence. Another structure function moment, d 1 , though yet to be renormalized, appears small in both sets

  9. Molecular dynamics simulation of thin film interfacial strength dependency on lattice mismatch

    International Nuclear Information System (INIS)

    Yang, Zhou; Lian, Jie; Wang, Junlan

    2013-01-01

    Laser-induced thin film spallation experiments have been previously developed to characterize the intrinsic interfacial strength of thin films. In order to gain insights of atomic level thin film debonding processes and the interfacial strength dependence on film/substrate lattice structures, in this study, molecular dynamics simulations of thin film interfacial failure under laser-induced stress waves were performed. Various loading amplitudes and pulse durations were employed to identify the optimum simulation condition. Stress propagation as a function of time was revealed in conjunction with the interface structures. Parametric studies confirmed that while the interfacial strength between a thin film and a substrate does not depend on the film thickness and the duration of the laser pulse, a thicker film and a shorter duration do provide advantage to effectively load the interface to failure. With the optimized simulation condition, further studies were focused on bulk Au/Au bi-crystals with mismatched orientations, and Ni/Al, Cu/Al, Cu/Ag and Cu/Au bi-crystals with mismatched lattices. The interfacial strength was found to decrease with increasing orientation mismatch and lattice mismatch but more significantly dominated by the bonding elements' atomic structure and valence electron occupancy. - Highlights: • Molecular dynamics simulation was done on stress wave induced thin film spallation. • Atomic structure was found to be a primary strength determining factor. • Lattice mismatch was found to be a secondary strength determining factor

  10. On the use of distorted fcc structures for describing high-pressure phases

    International Nuclear Information System (INIS)

    Gerward, L.; Staun Olsen, J.; Benedict, U.

    1986-01-01

    The paper describes distorted lattices that can be derived from the face-centred cubic Bravais lattice. Crystallographic principles are outlined and it is discussed how various lattices can be identified from the observed splitting of X-ray powder diffraction lines. Examples are taken from recent high-pressure studies of actinide rocksalt structure compounds and cerium metal. (orig.)

  11. Dielectric functions, pseudopotentials and applications to lattice dynamics

    International Nuclear Information System (INIS)

    Sinha, S.K.

    1975-01-01

    An attempt has been made to review the method of calculating the phonon spectra of crystals in terms of the basic electronic structure. Solids with defects, disordered solids and anharmonic effects have been excluded. The most general technique, viz. the Born-Oppenheimer perturbation theory has been discussed. The structure of the dynamic matrix has been discussed and the manifestations of the Fermi surface in the phonon spectrum explained. A pseudopotential concept for the free electron like metals has been justified and a brief account of these potentials from the point of view of the OPW method as well as from that of the phase shift analysis is included. The formalism of the basic results of the phenomenological dipolar models and their recent generalizations have been reviewed. It has pointed out that this could be derived from the microscopic theory by factorization approximation for the dielectric matrix, and the same method could lead even to more general models and the dielectric properties of the crystal could be obtained from such a microscopic theory. It is expected that the results may be applied to optical properties of the crystal. (K.B.)

  12. Inelastic neutron scattering and lattice dynamics of GaPO4

    International Nuclear Information System (INIS)

    Mittal, R.; Chaplot, S.L.; Kolesnikov, A.I.; Loong, C.K.; Jayakumar, O.D.; Kulshreshtha, S.K.

    2004-01-01

    We report here measurements of phonon spectrum and lattice dynamical calculations for GaPO 4 . The measurements in low-cristobalite phase of GaPO 4 are carried out using high-resolution medium-energy chopper spectrometer at ANL, USA in the energy transfer range 0-160 MeV. Semiempirical interatomic potential in GaPO 4 , previously determined using ab-initio calculations have been widely used in studying the phase transitions among various polymorphs. The calculated phonon spectrum using the available potential show fair agreement with the experimental data. However, the agreement between the two is improved by including the polarisability of the oxygen atoms in the framework of the shell model. The lattice dynamical models are also exploited for calculations of various thermodynamic properties of GaPO 4 . (author)

  13. Spatiotemporal dynamics of Bose-Einstein condensates in linear- and circular-chain optical lattices

    International Nuclear Information System (INIS)

    Tsukada, N.

    2002-01-01

    We investigate the spatiotemporal dynamics of Bose-Einstein condensates in optical lattices that have a linear-or a circular-chain configuration with the tunneling couplings between nearest-neighbor lattice sites. A discrete nonlinear Schroedinger equation has been solved for various initial conditions and for a definite range of repulsive and attractive interatomic interactions. It is shown that the diversity of the spatiotemporal dynamics of the atomic population distribution such as a macroscopic self-trapping, bright and dark solitons, and symmetry breaking is derived from the positive and negative interatomic interactions. For the circular-chain configuration, two types of rotational modes are obtained as we introduce a definite relation for the initial phase conditions

  14. Simple Navier’s slip boundary condition for the non-Newtonian Lattice Boltzmann fluid dynamics solver

    DEFF Research Database (Denmark)

    Svec, Oldrich; Skoček, Jan

    2013-01-01

    The ability of the Lattice Boltzmann method, as the fluid dynamics solver, to properly simulate macroscopic Navier’s slip boundary condition is investigated. An approximate equation relating the Lattice Boltzmann variable slip boundary condition with the macroscopic Navier’s slip boundary condition...

  15. Dynamically adaptive Lattice Boltzmann simulation of shallow water flows with the Peano framework

    KAUST Repository

    Neumann, Philipp

    2015-09-01

    © 2014 Elsevier Inc. All rights reserved. We present a dynamically adaptive Lattice Boltzmann (LB) implementation for solving the shallow water equations (SWEs). Our implementation extends an existing LB component of the Peano framework. We revise the modular design with respect to the incorporation of new simulation aspects and LB models. The basic SWE-LB implementation is validated in different breaking dam scenarios. We further provide a numerical study on stability of the MRT collision operator used in our simulations.

  16. Lattice dynamics and electronic properties of superconducting Nbsub(x)Vsub(1-x)N compounds

    International Nuclear Information System (INIS)

    Geibel, C.; Rietschel, H.; Pelizzone, M.; Junod, A.; Muller, J.

    1982-01-01

    The Nbsub(x)Vsub(1-x)N-system presents a pronounced minimum in Tsub(c) at the composition Nbsub(0.5)Vsub(0.5)N. We investigated the structural, the electronic properties and the lattice dynamics of these compounds to study whether this minimum is induced by structural defects, a decrease of the electron-phonon-coupling or by spin fluctuations. (orig.)

  17. High pressure orthorhombic structure of CuInSe2

    International Nuclear Information System (INIS)

    Bovornratanaraks, T; Saengsuwan, V; Yoodee, K; McMahon, M I; Hejny, C; Ruffolo, D

    2010-01-01

    The structural behaviour of CuInSe 2 under high pressure has been studied up to 53 GPa using angle-dispersive x-ray powder diffraction techniques. The previously reported structural phase transition from its ambient pressure tetragonal structure to a high pressure phase with a NaCl-like cubic structure at 7.6 GPa has been confirmed. On further compression, another structural phase transition is observed at 39 GPa. A full structural study of this high pressure phase has been carried out and the high pressure structure has been identified as orthorhombic with space group Cmcm and lattice parameters a = 4.867(8) A, b = 5.023(8) A and c = 4.980(3) A at 53.2(2) GPa. This phase transition behaviour is similar to those of analogous binary and trinary semiconductors, where the orthorhombic Cmcm structure can also be viewed as a distortion of the cubic NaCl-type structure.

  18. An adaptive immune optimization algorithm with dynamic lattice searching operation for fast optimization of atomic clusters

    International Nuclear Information System (INIS)

    Wu, Xia; Wu, Genhua

    2014-01-01

    Highlights: • A high efficient method for optimization of atomic clusters is developed. • Its performance is studied by optimizing Lennard-Jones clusters and Ag clusters. • The method is proved to be quite efficient. • A new Ag 61 cluster with stacking-fault face-centered cubic motif is found. - Abstract: Geometrical optimization of atomic clusters is performed by a development of adaptive immune optimization algorithm (AIOA) with dynamic lattice searching (DLS) operation (AIOA-DLS method). By a cycle of construction and searching of the dynamic lattice (DL), DLS algorithm rapidly makes the clusters more regular and greatly reduces the potential energy. DLS can thus be used as an operation acting on the new individuals after mutation operation in AIOA to improve the performance of the AIOA. The AIOA-DLS method combines the merit of evolutionary algorithm and idea of dynamic lattice. The performance of the proposed method is investigated in the optimization of Lennard-Jones clusters within 250 atoms and silver clusters described by many-body Gupta potential within 150 atoms. Results reported in the literature are reproduced, and the motif of Ag 61 cluster is found to be stacking-fault face-centered cubic, whose energy is lower than that of previously obtained icosahedron

  19. Dynamic phase transitions and dynamic phase diagrams of the Ising model on the Shastry-Sutherland lattice

    Energy Technology Data Exchange (ETDEWEB)

    Deviren, Şeyma Akkaya, E-mail: sadeviren@nevsehir.edu.tr [Department of Science Education, Education Faculty, Nevsehir Hacı Bektaş Veli University, 50300 Nevşehir (Turkey); Deviren, Bayram [Department of Physics, Nevsehir Hacı Bektaş Veli University, 50300 Nevsehir (Turkey)

    2016-03-15

    The dynamic phase transitions and dynamic phase diagrams are studied, within a mean-field approach, in the kinetic Ising model on the Shastry-Sutherland lattice under the presence of a time varying (sinusoidal) magnetic field by using the Glauber-type stochastic dynamics. The time-dependence behavior of order parameters and the behavior of average order parameters in a period, which is also called the dynamic order parameters, as a function of temperature, are investigated. Temperature dependence of the dynamic magnetizations, hysteresis loop areas and correlations are investigated in order to characterize the nature (first- or second-order) of the dynamic phase transitions as well as to obtain the dynamic phase transition temperatures. We present the dynamic phase diagrams in the magnetic field amplitude and temperature plane. The phase diagrams exhibit a dynamic tricritical point and reentrant phenomena. The phase diagrams also contain paramagnetic (P), Néel (N), Collinear (C) phases, two coexistence or mixed regions, (N+C) and (N+P), which strongly depend on interaction parameters. - Highlights: • Dynamic magnetization properties of spin-1/2 Ising model on SSL are investigated. • Dynamic magnetization, hysteresis loop area, and correlation have been calculated. • The dynamic phase diagrams are constructed in (T/|J|, h/|J|) plane. • The phase diagrams exhibit a dynamic tricritical point and reentrant phenomena.

  20. Lattice dynamics and substrate-dependent transport properties of (In, Yb)-doped CoSb3 skutterudite thin films

    KAUST Repository

    Sarath Kumar, S. R.; Cha, Dong Kyu; Alshareef, Husam N.

    2011-01-01

    Lattice dynamics, low-temperature electrical transport, and high-temperature thermoelectric properties of (In, Yb)-doped CoSb3thin films on different substrates are reported. Pulsed laser deposition under optimized conditions yielded single

  1. Real-Time Dynamics in U(1 Lattice Gauge Theories with Tensor Networks

    Directory of Open Access Journals (Sweden)

    T. Pichler

    2016-03-01

    Full Text Available Tensor network algorithms provide a suitable route for tackling real-time-dependent problems in lattice gauge theories, enabling the investigation of out-of-equilibrium dynamics. We analyze a U(1 lattice gauge theory in (1+1 dimensions in the presence of dynamical matter for different mass and electric-field couplings, a theory akin to quantum electrodynamics in one dimension, which displays string breaking: The confining string between charges can spontaneously break during quench experiments, giving rise to charge-anticharge pairs according to the Schwinger mechanism. We study the real-time spreading of excitations in the system by means of electric-field and particle fluctuations. We determine a dynamical state diagram for string breaking and quantitatively evaluate the time scales for mass production. We also show that the time evolution of the quantum correlations can be detected via bipartite von Neumann entropies, thus demonstrating that the Schwinger mechanism is tightly linked to entanglement spreading. To present a variety of possible applications of this simulation platform, we show how one could follow the real-time scattering processes between mesons and the creation of entanglement during scattering processes. Finally, we test the quality of quantum simulations of these dynamics, quantifying the role of possible imperfections in cold atoms, trapped ions, and superconducting circuit systems. Our results demonstrate how entanglement properties can be used to deepen our understanding of basic phenomena in the real-time dynamics of gauge theories such as string breaking and collisions.

  2. Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

    Energy Technology Data Exchange (ETDEWEB)

    Costandy, Joseph; Michalis, Vasileios K.; Economou, Ioannis G., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Tsimpanogiannis, Ioannis N., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” 15310 Aghia Paraskevi, Attikis (Greece); Stubos, Athanassios K. [Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” 15310 Aghia Paraskevi, Attikis (Greece)

    2016-03-28

    We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

  3. High-pressure sodium lamp

    NARCIS (Netherlands)

    1996-01-01

    A high pressure sodium lamp of the invention is provided with a discharge vessel (20) which is enclosed with intervening space (1) by an outer bulb (10), which space contains a gas-fill with at least 70 mol. % nitrogen gas. Electrodes (30a, 30b) are positioned in the discharge vessel (20) and are

  4. Intermolecular Interactions at high pressure

    DEFF Research Database (Denmark)

    Eikeland, Espen Zink

    2016-01-01

    In this project high-pressure single crystal X-ray diffraction has been combined with quantitative energy calculations to probe the energy landscape of three hydroquinone clathrates enclosing different guest molecules. The simplicity of the hydroquinone clathrate structures together with their st...

  5. High-pressure water facility

    Science.gov (United States)

    2006-01-01

    NASA Test Operations Group employees, from left, Todd Pearson, Tim Delcuze and Rodney Wilkinson maintain a water pump in Stennis Space Center's high-pressure water facility. The three were part of a group of employees who rode out Hurricane Katrina at the facility and helped protect NASA's rocket engine test complex.

  6. Magnon and phonon dispersion, lifetime, and thermal conductivity of iron from spin-lattice dynamics simulations

    Science.gov (United States)

    Wu, Xufei; Liu, Zeyu; Luo, Tengfei

    2018-02-01

    In recent years, the fundamental physics of spin-lattice (e.g., magnon-phonon) interaction has attracted significant experimental and theoretical interests given its potential paradigm-shifting impacts in areas like spin-thermoelectrics, spin-caloritronics, and spintronics. Modelling studies of the transport of magnons and phonons in magnetic crystals are very rare. In this paper, we use spin-lattice dynamics (SLD) simulations to model ferromagnetic crystalline iron, where the spin and lattice systems are coupled through the atomic position-dependent exchange function, and thus the interaction between magnons and phonons is naturally considered. We then present a method combining SLD simulations with spectral energy analysis to calculate the magnon and phonon harmonic (e.g., dispersion, specific heat, and group velocity) and anharmonic (e.g., scattering rate) properties, based on which their thermal conductivity values are calculated. This work represents an example of using SLD simulations to understand the transport properties involving coupled magnon and phonon dynamics.

  7. High pressure phase transformations revisited.

    Science.gov (United States)

    Levitas, Valery I

    2018-04-25

    High pressure phase transformations play an important role in the search for new materials and material synthesis, as well as in geophysics. However, they are poorly characterized, and phase transformation pressure and pressure hysteresis vary drastically in experiments of different researchers, with different pressure transmitting media, and with different material suppliers. Here we review the current state, challenges in studying phase transformations under high pressure, and the possible ways in overcoming the challenges. This field is critically compared with fields of phase transformations under normal pressure in steels and shape memory alloys, as well as plastic deformation of materials. The main reason for the above mentioned discrepancy is the lack of understanding that there is a fundamental difference between pressure-induced transformations under hydrostatic conditions, stress-induced transformations under nonhydrostatic conditions below yield, and strain-induced transformations during plastic flow. Each of these types of transformations has different mechanisms and requires a completely different thermodynamic and kinetic description and experimental characterization. In comparison with other fields the following challenges are indicated for high pressure phase transformation: (a) initial and evolving microstructure is not included in characterization of transformations; (b) continuum theory is poorly developed; (c) heterogeneous stress and strain fields in experiments are not determined, which leads to confusing material transformational properties with a system behavior. Some ways to advance the field of high pressure phase transformations are suggested. The key points are: (a) to take into account plastic deformations and microstructure evolution during transformations; (b) to formulate phase transformation criteria and kinetic equations in terms of stress and plastic strain tensors (instead of pressure alone); (c) to develop multiscale continuum

  8. High pressure phase transformations revisited

    Science.gov (United States)

    Levitas, Valery I.

    2018-04-01

    High pressure phase transformations play an important role in the search for new materials and material synthesis, as well as in geophysics. However, they are poorly characterized, and phase transformation pressure and pressure hysteresis vary drastically in experiments of different researchers, with different pressure transmitting media, and with different material suppliers. Here we review the current state, challenges in studying phase transformations under high pressure, and the possible ways in overcoming the challenges. This field is critically compared with fields of phase transformations under normal pressure in steels and shape memory alloys, as well as plastic deformation of materials. The main reason for the above mentioned discrepancy is the lack of understanding that there is a fundamental difference between pressure-induced transformations under hydrostatic conditions, stress-induced transformations under nonhydrostatic conditions below yield, and strain-induced transformations during plastic flow. Each of these types of transformations has different mechanisms and requires a completely different thermodynamic and kinetic description and experimental characterization. In comparison with other fields the following challenges are indicated for high pressure phase transformation: (a) initial and evolving microstructure is not included in characterization of transformations; (b) continuum theory is poorly developed; (c) heterogeneous stress and strain fields in experiments are not determined, which leads to confusing material transformational properties with a system behavior. Some ways to advance the field of high pressure phase transformations are suggested. The key points are: (a) to take into account plastic deformations and microstructure evolution during transformations; (b) to formulate phase transformation criteria and kinetic equations in terms of stress and plastic strain tensors (instead of pressure alone); (c) to develop multiscale continuum

  9. Quantum many-body dynamics of ultracold atoms in optical lattices

    Energy Technology Data Exchange (ETDEWEB)

    Kessler, Stefan

    2014-04-15

    Ultracold atoms can be trapped in periodic intensity patterns of light created by counterpropagating laser beams, so-called optical lattices. In contrast to its natural counterpart, electrons in a solid state crystal, this man-made setup is very clean and highly isolated from environmental degrees of freedom. Moreover, to a large extent, the experimenter has dynamical control over the relevant system parameters: the interaction between atoms, the tunneling amplitude between lattice sites, and even the dimensionality of the lattice. These advantages render this system a unique platform for the simulation of quantum many-body dynamics for various lattice Hamiltonians as has been demonstrated in several experiments by now. The most significant step in recent times has arguably been the introduction of single-site detection of individual atoms in optical lattices. This technique, based on fluorescence microscopy, opens a new doorway for the study of quantum many-body states: the detection of the microscopic atom configuration. In this thesis, we theoretically explore the dynamics of ultracold atoms in optical lattices for various setups realized in present-day experiments. Our main focus lies on aspects that become experimentally accessible by (realistic extensions of) the novel single-site measurement technique. The first part deals with the expansion of initially confined atoms in a homogeneous lattice, which is one way to create atomic motion in experiments. We analyze the buildup of spatial correlations during the expansion of a finitely extended band insulating state in one dimension. The numerical simulation reveals the creation of remote spin-entangled fermions in the strongly interacting regime. We discuss the experimental observation of such spin-entangled pairs by means of a single-site measurement. Furthermore, we suggest studying the impact of observations on the expansion dynamics for the extreme case of a projective measurement in the spatial occupation

  10. Quantum many-body dynamics of ultracold atoms in optical lattices

    International Nuclear Information System (INIS)

    Kessler, Stefan

    2014-01-01

    Ultracold atoms can be trapped in periodic intensity patterns of light created by counterpropagating laser beams, so-called optical lattices. In contrast to its natural counterpart, electrons in a solid state crystal, this man-made setup is very clean and highly isolated from environmental degrees of freedom. Moreover, to a large extent, the experimenter has dynamical control over the relevant system parameters: the interaction between atoms, the tunneling amplitude between lattice sites, and even the dimensionality of the lattice. These advantages render this system a unique platform for the simulation of quantum many-body dynamics for various lattice Hamiltonians as has been demonstrated in several experiments by now. The most significant step in recent times has arguably been the introduction of single-site detection of individual atoms in optical lattices. This technique, based on fluorescence microscopy, opens a new doorway for the study of quantum many-body states: the detection of the microscopic atom configuration. In this thesis, we theoretically explore the dynamics of ultracold atoms in optical lattices for various setups realized in present-day experiments. Our main focus lies on aspects that become experimentally accessible by (realistic extensions of) the novel single-site measurement technique. The first part deals with the expansion of initially confined atoms in a homogeneous lattice, which is one way to create atomic motion in experiments. We analyze the buildup of spatial correlations during the expansion of a finitely extended band insulating state in one dimension. The numerical simulation reveals the creation of remote spin-entangled fermions in the strongly interacting regime. We discuss the experimental observation of such spin-entangled pairs by means of a single-site measurement. Furthermore, we suggest studying the impact of observations on the expansion dynamics for the extreme case of a projective measurement in the spatial occupation

  11. The lattice dynamical studies of rare earth compounds: electron-phonon interactions

    International Nuclear Information System (INIS)

    Jha, Prafulla K.; Sanyal, Sankar P.; Singh, R.K.

    2002-01-01

    During the last two decades chalcogenides and pnictides of rare earth (RE) atoms have drawn considerable attention of the solid state physicists because of their peculiar electronic, magnetic, optical and phonon properties. Some of these compounds e.g. sulphides and selenides of cerium (Ce), samarium (Sm), yttrium (Y), ytterbium (Yb), europium (Eu) and thulium (Tm) and their alloys show nonintegral valence (between 2 and 3), arising due to f-d electron hybridization at ambient temperature and pressure. The rare earth mixed valence compounds (MVC) reviewed in this article crystallize in simple cubic structure. Most of these compounds show the existence of strong electron-phonon coupling at half way to the zone boundary. This fact manifests itself through softening of the longitudinal acoustic mode, negative value of elastic constant C 12 etc. The purpose of this contribution is to review some of the recent activities in the fields of lattice dynamics and allied properties of rare earth compounds. The present article is primarily devoted to review the effect of electron-phonon interactions on the dynamical properties of rare earth compounds by using the lattice dynamical model theories based on charged density deformations and long-range many body forces. While the long range charge transfer effect arises due to f-d hybridization of nearly degenerate 4f-5d bands of rare earth ions, the density deformation comes into the picture of breathing motion of electron shells. These effects of charge transfer and charge density deformation when considered in the lattice dynamical models namely the three body force rigid ion model (TRM) and breathing shell model (BSM) are quite successful in explaining the phonon anomalies in these compounds and undoubtedly unraveled many important physical process governing the phonon anomalies in rare earth compounds

  12. Dynamics of Rydberg atom lattices in the presence of noise and dissipation

    International Nuclear Information System (INIS)

    Abdussalam, Wildan

    2017-01-01

    The work presented in this dissertation concerns dynamics of Rydberg atom lattices in the presence of noise and dissipation. Rydberg atoms possess a number of exaggerated properties, such as a strong van der Waals interaction. The interplay of that interaction, coherent driving and decoherence leads to intriguing non-equilibrium phenomena. Here, we study the non-equilibrium physics of driven atom lattices in the presence of decoherence caused by either laser phase noise or strong decay. In the first case, we compare between global and local noise and explore their effect on the number of excitations and the full counting statistics. We find that both types of noise give rise to a characteristic distribution of the Rydberg excitation number. The main method employed is the Langevin equation but for the sake of efficiency in certain regimes, we use a Markovian master equation and Monte Carlo rate equations, respectively. In the second case, we consider dissipative systems with more general power-law interactions. We determine the phase diagram in the steady state and analyse its generation dynamics using Monte Carlo rate equations. In contrast to nearest-neighbour models, there is no transition to long-range-ordered phases for realistic interactions and resonant driving. Yet, for finite laser detunings, we show that Rydberg atom lattices can undergo a dissipative phase transition to a long-range-ordered antiferromagnetic phase. We identify the advantages of Monte Carlo rate equations over mean field predictions. Having studied the dynamics of Rydberg atom lattices, we study an application of the strong interactions in such systems for quantum information processing. We investigate the coherent exchange of a single photon between a superconducting microwave cavity and a lattice of strongly interacting Rydberg atoms in the presence of local electric field fluctuations plaguing the cavity surface. We show that despite the increased sensitivity of Rydberg states to

  13. Dynamics of Rydberg atom lattices in the presence of noise and dissipation

    Energy Technology Data Exchange (ETDEWEB)

    Abdussalam, Wildan

    2017-08-07

    The work presented in this dissertation concerns dynamics of Rydberg atom lattices in the presence of noise and dissipation. Rydberg atoms possess a number of exaggerated properties, such as a strong van der Waals interaction. The interplay of that interaction, coherent driving and decoherence leads to intriguing non-equilibrium phenomena. Here, we study the non-equilibrium physics of driven atom lattices in the presence of decoherence caused by either laser phase noise or strong decay. In the first case, we compare between global and local noise and explore their effect on the number of excitations and the full counting statistics. We find that both types of noise give rise to a characteristic distribution of the Rydberg excitation number. The main method employed is the Langevin equation but for the sake of efficiency in certain regimes, we use a Markovian master equation and Monte Carlo rate equations, respectively. In the second case, we consider dissipative systems with more general power-law interactions. We determine the phase diagram in the steady state and analyse its generation dynamics using Monte Carlo rate equations. In contrast to nearest-neighbour models, there is no transition to long-range-ordered phases for realistic interactions and resonant driving. Yet, for finite laser detunings, we show that Rydberg atom lattices can undergo a dissipative phase transition to a long-range-ordered antiferromagnetic phase. We identify the advantages of Monte Carlo rate equations over mean field predictions. Having studied the dynamics of Rydberg atom lattices, we study an application of the strong interactions in such systems for quantum information processing. We investigate the coherent exchange of a single photon between a superconducting microwave cavity and a lattice of strongly interacting Rydberg atoms in the presence of local electric field fluctuations plaguing the cavity surface. We show that despite the increased sensitivity of Rydberg states to

  14. Control dynamics of interaction quenched ultracold bosons in periodically driven lattices

    Science.gov (United States)

    Mistakidis, Simeon; Schmelcher, Peter; Group of Fundamental Processes in Quantum Physics Team

    2016-05-01

    The out-of-equilibrium dynamics of ultracold bosons following an interaction quench upon a periodically driven optical lattice is investigated. It is shown that an interaction quench triggers the inter-well tunneling dynamics, while for the intra-well dynamics breathing and cradle-like processes can be generated. In particular, the occurrence of a resonance between the cradle and tunneling modes is revealed. On the other hand, the employed periodic driving enforces the bosons in the mirror wells to oscillate out-of-phase and to exhibit a dipole mode, while in the central well the cloud experiences a breathing mode. The dynamical behaviour of the system is investigated with respect to the driving frequency revealing a resonant behaviour of the intra-well dynamics. To drive the system in a highly non-equilibrium state an interaction quench upon the driving is performed giving rise to admixtures of excitations in the outer wells, an enhanced breathing in the center and an amplification of the tunneling dynamics. As a result of the quench the system experiences multiple resonances between the inter- and intra-well dynamics at different quench amplitudes. Deutsche Forschungsgemeinschaft, SFB 925 ``Light induced dynamics and control of correlated quantum systems''.

  15. Terbium oxide at high pressures

    International Nuclear Information System (INIS)

    Dogra, Sugandha; Sharma, Nita Dilawar; Singh, Jasveer; Bandhyopadhyay, A.K.

    2011-01-01

    In this work we report the behaviour of terbium oxide at high pressures. The as received sample was characterized at ambient by X-ray diffraction and Raman spectroscopy. The X-ray diffraction showed the sample to be predominantly cubic Tb 4 O 7 , although a few peaks also match closely with Tb 2 O 3 . In fact in a recent study done on the same sample, the sample has been shown to be a mixture of Tb 4 O 7 and Tb 2 O 3 . The sample was subjected to high pressures using a Mao-Bell type diamond anvil cell upto a pressure of about 42 GPa with ruby as pressure monitor

  16. High-Pressure Polymorphism in Orthoamphiboles

    Science.gov (United States)

    Finkelstein, G. J.; Zhang, D.; Shelton, H.; Dera, P.

    2017-12-01

    Amphiboles are double-chain silicate minerals that are the structurally hydrated counterpart to single-chain, anhydrous pyroxenes. They may play an important role in the earth as a carrier for volatiles in subduction zones, as well as a generator for seismic anisotropy in the upper mantle. Recent work has described previously unrecognized high-pressure polymorphism at low temperatures in a variety of pyroxene minerals, which may be relevant for the structure and dynamics of thick, cold, subducted slabs. However, high-pressure polymorphism in amphiboles above a few GPa in pressure has not been well explored, and if similar polymorphism to pyroxenes exists in this mineral family, it may affect the extent and depth of volatile transport in amphiboles, as well as their rheological properties. At low temperatures and high pressures, orthopyroxenes undergo crystal structure transitions at lower pressures than clinopyroxenes (10-30 GPa vs. > 50 GPa), so for this study we have investigated polymorphism in the anthophyllite-gedrite (Al-free and Al rich) orthoamphibole solid solution series. Using neon gas-loaded diamond anvil cells, we compressed both phases to a maximum pressure of 31 GPa, and observed transitions to new monoclinic structures in both endmembers. In this presentation, we will discuss the details of these transitions and implications for the earth's interior.

  17. Cryogenic, Absolute, High Pressure Sensor

    Science.gov (United States)

    Chapman, John J. (Inventor); Shams. Qamar A. (Inventor); Powers, William T. (Inventor)

    2001-01-01

    A pressure sensor is provided for cryogenic, high pressure applications. A highly doped silicon piezoresistive pressure sensor is bonded to a silicon substrate in an absolute pressure sensing configuration. The absolute pressure sensor is bonded to an aluminum nitride substrate. Aluminum nitride has appropriate coefficient of thermal expansion for use with highly doped silicon at cryogenic temperatures. A group of sensors, either two sensors on two substrates or four sensors on a single substrate are packaged in a pressure vessel.

  18. Cryogenic High Pressure Sensor Module

    Science.gov (United States)

    Chapman, John J. (Inventor); Shams, Qamar A. (Inventor); Powers, William T. (Inventor)

    1999-01-01

    A pressure sensor is provided for cryogenic, high pressure applications. A highly doped silicon piezoresistive pressure sensor is bonded to a silicon substrate in an absolute pressure sensing configuration. The absolute pressure sensor is bonded to an aluminum nitride substrate. Aluminum nitride has appropriate coefficient of thermal expansion for use with highly doped silicon at cryogenic temperatures. A group of sensors, either two sensors on two substrates or four sensors on a single substrate are packaged in a pressure vessel.

  19. Brillouin scattering at high pressures

    International Nuclear Information System (INIS)

    Grimsditch, M.; Polian, A.

    1988-02-01

    Technical advances which have made Brillouin scattering a useful tool in high pressure diamond anvil cell (DAC) studies, viz. multipassing and tandem operation of Fabry-Perot interferometers, are reviewed. Experimental aspects, such as allowed scattering geometries, are outlined and the data analysis required to transform Brillouin spectra into sound velocities and elastic constants is presented. Experimental results on H 2 , N 2 , Ar, and He are presented, and the close relationship between the Brillouin scattering results and equations of state is highlighted

  20. Slow quench dynamics of a one-dimensional Bose gas confined to an optical lattice.

    Science.gov (United States)

    Bernier, Jean-Sébastien; Roux, Guillaume; Kollath, Corinna

    2011-05-20

    We analyze the effect of a linear time variation of the interaction strength on a trapped one-dimensional Bose gas confined to an optical lattice. The evolution of different observables such as the experimentally accessible on site particle distribution are studied as a function of the ramp time by using time-dependent numerical techniques. We find that the dynamics of a trapped system typically displays two regimes: For long ramp times, the dynamics is governed by density redistribution, while at short ramp times, local dynamics dominates as the evolution is identical to that of an homogeneous system. In the homogeneous limit, we also discuss the nontrivial scaling of the energy absorbed with the ramp time.

  1. Electronic, Optical, and Lattice Dynamical Properties of Tetracalcium Trialuminate (Ca4Al6O13

    Directory of Open Access Journals (Sweden)

    Huayue Mei

    2018-03-01

    Full Text Available The electronic, optical, and lattice dynamical properties of tetracalcium trialuminate (Ca4Al6O13 with a special sodalite cage structure were calculated based on the density functional theory. Theoretical results show that Ca4Al6O13 is ductile and weakly anisotropic. The calculated Young’s modulus and Poisson ratio are 34.18 GPa and 0.32, respectively. Ca4Al6O13 is an indirect-gap semiconductor with a band gap of 5.41 eV. The top of the valence band derives from O 2p states, and the bottom of conduction band consists of Ca 3d states. Transitions from O 2p, 2s states to empty Ca 4s, 3d and Al 3s, 3p states constitute the major peaks of the imaginary part of the dielectric function. Ca4Al6O13 is a good UV absorber for photoelectric devices due to the high absorption coefficient and low reflectivity. The lattice vibration analysis reveals that O atoms contribute to the high-frequency portions of the phonon spectra, while Ca and Al atoms make important contributions to the middle- and low-frequency portions. At the center of the first Brillouin zone, lattice vibrations include the Raman active modes (E, A1, infrared active mode (T2, and silentmodes (T1, A2. Typical atomic displacement patterns were also investigated to understand the vibration modes more intuitively.

  2. Nonlinear stochastic interacting dynamics and complexity of financial gasket fractal-like lattice percolation

    Science.gov (United States)

    Zhang, Wei; Wang, Jun

    2018-05-01

    A novel nonlinear stochastic interacting price dynamics is proposed and investigated by the bond percolation on Sierpinski gasket fractal-like lattice, aim to make a new approach to reproduce and study the complexity dynamics of real security markets. Fractal-like lattices correspond to finite graphs with vertices and edges, which are similar to fractals, and Sierpinski gasket is a well-known example of fractals. Fractional ordinal array entropy and fractional ordinal array complexity are introduced to analyze the complexity behaviors of financial signals. To deeper comprehend the fluctuation characteristics of the stochastic price evolution, the complexity analysis of random logarithmic returns and volatility are preformed, including power-law distribution, fractional sample entropy and fractional ordinal array complexity. For further verifying the rationality and validity of the developed stochastic price evolution, the actual security market dataset are also studied with the same statistical methods for comparison. The empirical results show that this stochastic price dynamics can reconstruct complexity behaviors of the actual security markets to some extent.

  3. RVB signatures in the spin dynamics of the square-lattice Heisenberg antiferromagnet

    Science.gov (United States)

    Ghioldi, E. A.; Gonzalez, M. G.; Manuel, L. O.; Trumper, A. E.

    2016-03-01

    We investigate the spin dynamics of the square-lattice spin-\\frac{1}{2} Heisenberg antiferromagnet by means of an improved mean-field Schwinger boson calculation. By identifying both, the long-range Néel and the RVB-like components of the ground state, we propose an educated guess for the mean-field magnetic excitation consisting on a linear combination of local and bond spin flips to compute the dynamical structure factor. Our main result is that when this magnetic excitation is optimized in such a way that the corresponding sum rule is fulfilled, we recover the low- and high-energy spectral weight features of the experimental spectrum. In particular, the anomalous spectral weight depletion at (π,0) found in recent inelastic neutron scattering experiments can be attributed to the interference of the triplet bond excitations of the RVB component of the ground state. We conclude that the Schwinger boson theory seems to be a good candidate to adequately interpret the dynamic properties of the square-lattice Heisenberg antiferromagnet.

  4. On the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics perspective and a diffusion Monte Carlo study

    International Nuclear Information System (INIS)

    Chen, Ji; Ren, Xinguo; Li, Xin-Zheng; Alfè, Dario; Wang, Enge

    2014-01-01

    The finite-temperature phase diagram of hydrogen in the region of phase IV and its neighborhood was studied using the ab initio molecular dynamics (MD) and the ab initio path-integral molecular dynamics (PIMD). The electronic structures were analyzed using the density-functional theory (DFT), the random-phase approximation, and the diffusion Monte Carlo (DMC) methods. Taking the state-of-the-art DMC results as benchmark, comparisons of the energy differences between structures generated from the MD and PIMD simulations, with molecular and dissociated hydrogens, respectively, in the weak molecular layers of phase IV, indicate that standard functionals in DFT tend to underestimate the dissociation barrier of the weak molecular layers in this mixed phase. Because of this underestimation, inclusion of the quantum nuclear effects (QNEs) in PIMD using electronic structures generated with these functionals leads to artificially dissociated hydrogen layers in phase IV and an error compensation between the neglect of QNEs and the deficiencies of these functionals in standard ab initio MD simulations exists. This analysis partly rationalizes why earlier ab initio MD simulations complement so well the experimental observations. The temperature and pressure dependencies for the stability of phase IV were also studied in the end and compared with earlier results

  5. Lattice dynamics study of low energy guest–host coupling in clathrate hydrate

    International Nuclear Information System (INIS)

    Yang Yuehai; Dong Shunle; Wang Lin

    2008-01-01

    Our lattice dynamics simulation of Xe-hydrate with four-site TIP4P oxygen-shell model can accurately reproduce each peak position in the inelastic incoherent neutron scattering spectrum at the acoustic band (below 15meV) and yield correct relative intensity. Based on the results, the uncertain profile at ∼6 meV is assigned to anharmonic guest modes coupled strongly to small cages. Blue shift is proposed in phonon dispersion sheet in the case of anticrossing and found to be an evident signal for guest-host coupling that explains the anomalous thermal conductivity of clathrate hydrate

  6. Renormalisation constants of quark bilinears in lattice QCD with four dynamical Wilson quarks

    International Nuclear Information System (INIS)

    Blossier, Benoit; Brinet, Mariane; Carrasco, Nuria

    2011-12-01

    We present preliminary results of the non-perturbative computation of the RI-MOM renormalization constants in a mass-independent scheme for the action with Iwasaki glue and four dynamical Wilson quarks employed by ETMC. Our project requires dedicated gauge ensembles with four degenerate sea quark flavours at three lattice spacings and at several values of the standard and twisted quark mass parameters. The RI-MOM renormalization constants are obtained from appropriate O(a) improved estimators extrapolated to the chiral limit. (orig.)

  7. Renormalisation constants of quark bilinears in lattice QCD with four dynamical Wilson quarks

    Energy Technology Data Exchange (ETDEWEB)

    Blossier, Benoit [CNRS et Paris-Sud 11 Univ., Orsay (France). Lab. de Physique Theorique; Brinet, Mariane [CNRS/IN2P3/UJF, Grenoble (France). Lab. de Physique Subatomique et de Cosmologie; Carrasco, Nuria [Valencia Univ., Burjassot (ES). Dept. de Fisica Teorica and IFC] (and others)

    2011-12-15

    We present preliminary results of the non-perturbative computation of the RI-MOM renormalization constants in a mass-independent scheme for the action with Iwasaki glue and four dynamical Wilson quarks employed by ETMC. Our project requires dedicated gauge ensembles with four degenerate sea quark flavours at three lattice spacings and at several values of the standard and twisted quark mass parameters. The RI-MOM renormalization constants are obtained from appropriate O(a) improved estimators extrapolated to the chiral limit. (orig.)

  8. Factorization of the hypergeometric-type difference equation on non-uniform lattices: dynamical algebra

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez-Nodarse, R [Departamento de Analisis Matematico, Universidad de Sevilla, Apdo. 1160, E-41080 Sevilla (Spain); Atakishiyev, N M [Instituto de Matematicas, UNAM, Apartado Postal 273-3, CP 62210 Cuernavaca, Morelos, Mexico (Germany); Costas-Santos, R S [Departamento de Matematicas, EPS, Universidad Carlos III de Madrid, Ave. Universidad 30, E-28911, Leganes, Madrid (Spain)

    2005-01-07

    We argue that one can factorize the difference equation of hypergeometric type on non-uniform lattices in the general case. It is shown that in the most cases of q-linear spectrum of the eigenvalues, this directly leads to the dynamical symmetry algebra su{sub q}(1, 1), whose generators are explicitly constructed in terms of the difference operators, obtained in the process of factorization. Thus all models with the q-linear spectrum (some of them, but not all, previously considered in a number of publications) can be treated in a unified form.

  9. Partially quenched lattice QCD with two degenerate dynamical light Wilson quarks

    International Nuclear Information System (INIS)

    De, Asit K.; Harindranath, A.; Maiti, Jyotirmoy

    2006-01-01

    We present our results of numerical studies of partially quenched latticed QCD with two degenerate flavors of dynamical quarks. Gauge configurations are generated with Wilson gauge action and tadpole improved Wilson fermions at β = 5.6 and K sea = 0.155, 0.156, 0.157 and 0.158. Suitably smeared gauge configurations are used to calculate the static interquark potential in order to set the physical scale. Mesonic propagators are calculated at above mentioned four different values of K val for each K sea . We present results for pion and rho masses. (author)

  10. Ultrafast lattice dynamics in photoexcited nanostructures. Femtosecond X-ray diffraction with optimized evaluation schemes

    International Nuclear Information System (INIS)

    Schick, Daniel

    2013-01-01

    Within the course of this thesis, I have investigated the complex interplay between electron and lattice dynamics in nanostructures of perovskite oxides. Femtosecond hard X-ray pulses were utilized to probe the evolution of atomic rearrangement directly, which is driven by ultrafast optical excitation of electrons. The physics of complex materials with a large number of degrees of freedom can be interpreted once the exact fingerprint of ultrafast lattice dynamics in time-resolved X-ray diffraction experiments for a simple model system is well known. The motion of atoms in a crystal can be probed directly and in real-time by femtosecond pulses of hard X-ray radiation in a pump-probe scheme. In order to provide such ultrashort X-ray pulses, I have built up a laser-driven plasma X-ray source. The setup was extended by a stable goniometer, a two-dimensional X-ray detector and a cryogen-free cryostat. The data acquisition routines of the diffractometer for these ultrafast X-ray diffraction experiments were further improved in terms of signal-to-noise ratio and angular resolution. The implementation of a high-speed reciprocal-space mapping technique allowed for a two-dimensional structural analysis with femtosecond temporal resolution. I have studied the ultrafast lattice dynamics, namely the excitation and propagation of coherent phonons, in photoexcited thin films and superlattice structures of the metallic perovskite SrRuO 3 . Due to the quasi-instantaneous coupling of the lattice to the optically excited electrons in this material a spatially and temporally well-defined thermal stress profile is generated in SrRuO 3 . This enables understanding the effect of the resulting coherent lattice dynamics in time-resolved X-ray diffraction data in great detail, e.g. the appearance of a transient Bragg peak splitting in both thin films and superlattice structures of SrRuO 3 . In addition, a comprehensive simulation toolbox to calculate the ultrafast lattice dynamics and the

  11. Lattice dynamics of intercalation and layer compounds by 119Sn Moessbauer effect spectroscopy

    International Nuclear Information System (INIS)

    Herber, R.H.; Davis, R.F.

    1976-01-01

    Gamma ray resonance spectroscopy using the 28-keV radiation from 119 Sn was employed to study the lattice dynamics of layer compounds and their metal atom intercalates. It was found that in solids in which the ( 119 Sn) Moessbauer atom is held either as an ion or as an isolated atom in the structure, both the characteristic lattice temperature (THETA/sub M/) value calculated from the temperature dependence of the recoil-free fraction (evaluated in the high temperature limit where T is greater than THETA/2 and in the absence of significant anharmonic effects) and characteristic temperature (THETA/sub CT/) value calculated by the Craig-Taylor procedure give internally consistent values for the lattice temperature of the solid as probed by the Moessbauer atom. In cases where this probe atom is part of a covalently bonded structure, as for example in the extended polymeric SnS 2 , SnSe 2 and related solids, the difference between THETA/sub M/ and THETA/sub CT/ will be significant, and this difference should be useful in the elucidation of the intermolecular and bonding forces in such solids and their relationship to the solid state properties of these materials. It is noted that the experimental determination of a unique lattice temperature by Moessbauer spectroscopic methods provides the solid state physicist with an additional parameter which should be useful in the characterization of solids, and, more importantly, may serve as a diagnostic tool in the assessment of the effects of systematic changes (such as, for example, compositional variations, radiation damage effects, implantation, and intercalation consequences) brought about in such materials

  12. Ground-State Structures of Ice at High-Pressures

    OpenAIRE

    McMahon, Jeffrey M.

    2011-01-01

    \\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three novel crystal phases. The underlying sub-lattice of O atoms remains similar among them, and the transitions can be characterized by reorganizations of the hydrogen bonds. The symmetric hydrogen bonds of ice X and $Pbcm$ are initially lost as ice transforms to s...

  13. High pressure study of water-salt systems, phase equilibria, partitioning, thermodynic properties and implication for large icy worlds hydrospheres.

    Science.gov (United States)

    Journaux, B.; Brown, J. M.; Abramson, E.; Petitgirard, S.; Pakhomova, A.; Boffa Ballaran, T.; Collings, I.

    2017-12-01

    Water salt systems are predicted to be present in deep hydrosphere inside water-rich planetary bodies, following water/rock chemical interaction during early differentiation stages or later hydrothermal activity. Unfortunately the current knowledge of the thermodynamic and physical properties of aqueous salt mixtures at high pressure and high temperature is still insufficient to allow realistic modeling of the chemical or dynamic of thick planetary hydrospheres. Recent experimental results have shown that the presence of solutes, and more particularly salts, in equilibrium with high pressure ices have large effects on the stability fields, buoyancy and chemistry of all the phases present at these extreme conditions. Effects currently being investigated by our research group also covers ice melting curve depressions that depend on the salt species and incorporation of solutes inside the crystallographic lattice of high pressure ices. Both of these could have very important implication at the planetary scale, enabling thicker/deeper liquid oceans, and allowing chemical transportation through the high pressure ice layer in large icy worlds. We will present the latest results obtained in-situ using diamond anvil cell, coupled with Synchrotron X-Ray diffraction, Raman Spectroscopy and optical observations, allowing to probe the crystallographic structure, equations of state, partitioning and phase boundary of high pressure ice VI and VII in equilibrium with Na-Mg-SO4-Cl ionic species at high pressures (1-10 GPa). The difference in melting behavior depending on the dissolved salt species was characterized, suggesting differences in ionic speciation at liquidus conditions. The solidus P-T conditions were also measured as well as an increase of lattice volumes interpreted as an outcome of ionic incorporation in HP ice during incongruent crystallization. The measured phase diagrams, lattice volumes and important salt incorporations suggest a more complex picture of the

  14. High pressure phase transition in Pr-monopnictides

    Energy Technology Data Exchange (ETDEWEB)

    Raypuria, Gajendra Singh, E-mail: sosfizix@gmail.com, E-mail: gsraypuria@gmail.com; Gupta, Dinesh Chandra [Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior - 474011 (India); Department of Physics, Govt. K.R.G. P.G. Autonomous College, Gwalior - 474001 (India)

    2015-06-24

    The Praseodymium-monopnictides compounds have been found to undergo transition from their initial NaCl-type structure to high pressure body centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm) using CTIP model. The calculated values of cohesive energy, lattice constant, phase transition pressure, relative volume collapse agree well with the available measured data and better than those computed by earlier workers.

  15. Phase transition of La- chalcogenides under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Dinesh Chandra [Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior - 474 011 (India); Raypuria, Gajendra Singh, E-mail: gsraypuria@gmail.com [Department of Physics, Govt. K.R.G. P.G. Autonomous College, Gwalior - 474 001 (India)

    2014-04-24

    The lanthanum compounds have been found to undergo transition from their initial NaCl-type structure to high pressure body centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm) using CTIP model. The calculated values of cohesive energy, lattice constant, phase transition pressure, relative volume collapse agree well with the available measured data and better than those computed by earlier workers.

  16. High pressure experimental water loop

    International Nuclear Information System (INIS)

    Grenon, M.

    1958-01-01

    A high pressure experimental water loop has been made for studying the detection and evolution of cladding failure in a pressurized reactor. The loop has been designed for a maximum temperature of 360 deg. C, a maximum of 160 kg/cm 2 and flow rates up to 5 m 3 /h. The entire loop consists of several parts: a main circuit with a canned rotor circulation pump, steam pressurizer, heating tubes, two hydro-cyclones (one de-gasser and one decanter) and one tubular heat exchanger; a continuous purification loop, connected in parallel, comprising pressure reducing valves and resin pots which also allow studies of the stability of resins under pressure, temperature and radiation; following the gas separator is a gas loop for studying the recombination of the radiolytic gases in the steam phase. The preceding circuits, as well as others, return to a low pressure storage circuit. The cold water of the low pressure storage flask is continuously reintroduced into the high pressure main circuit by means of a return pump at a maximum head of 160 kg /cm 2 , and adjusted to the pressurizer level. This loop is also a testing bench for the tight high pressure apparatus. The circulating pump and the connecting flanges (Oak Ridge type) are water-tight. The feed pump and the pressure reducing valves are not; the un-tight ones have a system of leak recovery. To permanently check the tightness the circuit has been fitted with a leak detection system (similar to the HRT one). (author) [fr

  17. Fast optimization of binary clusters using a novel dynamic lattice searching method

    International Nuclear Information System (INIS)

    Wu, Xia; Cheng, Wen

    2014-01-01

    Global optimization of binary clusters has been a difficult task despite of much effort and many efficient methods. Directing toward two types of elements (i.e., homotop problem) in binary clusters, two classes of virtual dynamic lattices are constructed and a modified dynamic lattice searching (DLS) method, i.e., binary DLS (BDLS) method, is developed. However, it was found that the BDLS can only be utilized for the optimization of binary clusters with small sizes because homotop problem is hard to be solved without atomic exchange operation. Therefore, the iterated local search (ILS) method is adopted to solve homotop problem and an efficient method based on the BDLS method and ILS, named as BDLS-ILS, is presented for global optimization of binary clusters. In order to assess the efficiency of the proposed method, binary Lennard-Jones clusters with up to 100 atoms are investigated. Results show that the method is proved to be efficient. Furthermore, the BDLS-ILS method is also adopted to study the geometrical structures of (AuPd) 79 clusters with DFT-fit parameters of Gupta potential

  18. Structural and lattice dynamics studies of microcrystals by means of the Moessbauer effect spectroscopy

    International Nuclear Information System (INIS)

    Pasternak, M.

    1978-05-01

    Moessbauer studies on 129 I, 57 Fe and 119 Sn were conducted in several disordered and microscopic systems in order to investigate properties of lattice dynamics, chemical bonding and phase transitions. The project included the following studies: (1) Granular crystals of Sn embedded in tin-oxide matrix; the nature of the superconductivity transition of very small grains of tin was investigated. (2) Lattice dynamics and characterization of amorphous tin oxide obtained by condensing atoms of Sn and O 2 gas on a 77 K substrate. The hyperfine interaction and the temperature dependence of the Debye-Waller factor were essential to determine the structure of the amorphous tin oxide. (3) The nature of the chemical bond of the alkaly halides ionic crystals and molecules; molecules of Li, Na, K, Rb and Cs iodides were trapped in agron matrices, and the isomer-shift values were obtained from absorption spectra. (4) Binding of single iron and tin atoms to CH 4 , NH 3 , H 2 and C 6 H 6 molecules, with samples at low temperatures between 2 and 77 K; conclusions were derived regarding the cryochemistry of these systems, as related to fundamental problems of catalysis, chemisorption and ''cracking'' of organic molecules

  19. A dynamic mesh refinement technique for Lattice Boltzmann simulations on octree-like grids

    KAUST Repository

    Neumann, Philipp

    2012-04-27

    In this contribution, we present our new adaptive Lattice Boltzmann implementation within the Peano framework, with special focus on nanoscale particle transport problems. With the continuum hypothesis not holding anymore on these small scales, new physical effects - such as Brownian fluctuations - need to be incorporated. We explain the overall layout of the application, including memory layout and access, and shortly review the adaptive algorithm. The scheme is validated by different benchmark computations in two and three dimensions. An extension to dynamically changing grids and a spatially adaptive approach to fluctuating hydrodynamics, allowing for the thermalisation of the fluid in particular regions of interest, is proposed. Both dynamic adaptivity and adaptive fluctuating hydrodynamics are validated separately in simulations of particle transport problems. The application of this scheme to an oscillating particle in a nanopore illustrates the importance of Brownian fluctuations in such setups. © 2012 Springer-Verlag.

  20. Spin-lattice dynamics simulation of external field effect on magnetic order of ferromagnetic iron

    Directory of Open Access Journals (Sweden)

    C. P. Chui

    2014-03-01

    Full Text Available Modeling of field-induced magnetization in ferromagnetic materials has been an active topic in the last dozen years, yet a dynamic treatment of distance-dependent exchange integral has been lacking. In view of that, we employ spin-lattice dynamics (SLD simulations to study the external field effect on magnetic order of ferromagnetic iron. Our results show that an external field can increase the inflection point of the temperature. Also the model provides a better description of the effect of spin correlation in response to an external field than the mean-field theory. An external field has a more prominent effect on the long range magnetic order than on the short range counterpart. Furthermore, an external field allows the magnon dispersion curves and the uniform precession modes to exhibit magnetic order variation from their temperature dependence.

  1. Lattice dynamics of Ru2FeX (X = Si, Ge) Full Heusler alloys

    Science.gov (United States)

    Rizwan, M.; Afaq, A.; Aneeza, A.

    2018-05-01

    In present work, the lattice dynamics of Ru2FeX (X = Si, Ge) full Heusler alloys are investigated using density functional theory (DFT) within generalized gradient approximation (GGA) in a plane wave basis, with norm-conserving pseudopotentials. Phonon dispersion curves and phonon density of states are obtained using first-principles linear response approach of density functional perturbation theory (DFPT) as implemented in Quantum ESPRESSO code. Phonon dispersion curves indicates for both Heusler alloys that there is no imaginary phonon in whole Brillouin zone, confirming dynamical stability of these alloys in L21 type structure. There is a considerable overlapping between acoustic and optical phonon modes predicting no phonon band gap exists in dispersion curves of alloys. The same result is shown by phonon density of states curves for both Heusler alloys. Reststrahlen band for Ru2FeSi is found smaller than Ru2FeGe.

  2. Ab initio study of the lattice dynamics of CsNiF3

    International Nuclear Information System (INIS)

    Legut, Dominik; Wdowik, Urszula D

    2010-01-01

    Lattice dynamics of the quasi-one-dimensional ferromagnetic chain-like structure of CsNiF 3 has been studied using density functional theory and the direct method. Investigations were limited to the harmonic approximation. Antiferromagnetic and ferromagnetic spin orderings on Ni atoms were considered. It is found that phonons remain practically insensitive to the type of magnetic arrangement. The difference in the calculated Helmholtz free energies between antiferro- and ferromagnetic ordering is too small to provide sufficient information on the preference of the type of magnetic ordering in CsNiF 3 . Calculated acoustic phonons agree very well with the inelastic neutron scattering experiments, while the optical phonons remain in an acceptable agreement with Raman and infrared measurements. Comparison of the experimental heat capacity and the calculated lattice contribution to the heat capacity shows that the magnetic contribution is negligible above 20-30 K. Thermal motions of particular atoms in CsNiF 3 crystals are highly anisotropic with surprisingly high mean-squared vibrations of Cs ions which exceed thermal vibrations of very light F ions. Such a behavior could be explained by the difference of the force constants between the Cs and F sites which overcomes the effect associated with the difference between masses of Cs and F ions. Nickel cations reveal very high on-site force constants, i.e. very low amplitudes of thermal vibrations, as they form some kind of rigid rods in the CsNiF 3 lattice. Calculated elastic constants indicate CsNiF 3 to be rather a soft material.

  3. N = 1 SU(2) supersymmetric Yang-Mills theory on the lattice with light dynamical Wilson gluinos

    International Nuclear Information System (INIS)

    Demmouche, Kamel

    2009-01-01

    The supersymmetric Yang-Mills (SYM) theory with one supercharge (N=1) and one additional Majorana matter-field represents the simplest model of supersymmetric gauge theory. Similarly to QCD, this model includes gauge fields, gluons, with color gauge group SU(N c ) and fermion fields, describing the gluinos. The non-perturbative dynamical features of strongly coupled supersymmetric theories are of great physical interest. For this reason, many efforts are dedicated to their formulation on the lattice. The lattice regularization provides a powerful tool to investigate non-perturbatively the phenomena occurring in SYM such as confinement and chiral symmetry breaking. In this work we perform numerical simulations of the pure SU(2) SYM theory on large lattices with small Majorana gluino masses down to about m g approx 115 MeV with lattice spacing up to a ≅0.1 fm. The gluino dynamics is simulated by the Two-Step Multi-Boson (TSMB) and the Two-Step Polynomial Hybrid Monte Carlo (TS-PHMC) algorithms. Supersymmetry (SUSY) is broken explicitly by the lattice and the Wilson term and softly by the presence of a non-vanishing gluino mass m g ≠0. However, the recovery of SUSY is expected in the infinite volume continuum limit by tuning the bare parameters to the SUSY point in the parameter space. This scenario is studied by the determination of the low-energy mass spectrum and by means of lattice SUSY Ward-Identities (WIs). (orig.)

  4. Experimentally observed evolution between dynamic patterns and intrinsic localized modes in a driven nonlinear electrical cyclic lattice

    Science.gov (United States)

    Shige, S.; Miyasaka, K.; Shi, W.; Soga, Y.; Sato, M.; Sievers, A. J.

    2018-02-01

    Locked intrinsic localized modes (ILMs) and large amplitude lattice spatial modes (LSMs) have been experimentally measured for a driven 1-D nonlinear cyclic electric transmission line, where the nonlinear element is a saturable capacitor. Depending on the number of cells and electrical lattice damping an LSM of fixed shape can be tuned across the modal spectrum. Interestingly, by tuning the driver frequency away from this spectrum the LSM can be continuously converted into ILMs and vice versa. The differences in pattern formation between simulations and experimental findings are due to a low concentration of impurities. Through this novel nonlinear excitation and switching channel in cyclic lattices either energy balanced or unbalanced LSMs and ILMs may occur. Because of the general nature of these dynamical results for nonintegrable lattices applications are to be expected. The ultimate stability of driven aero machinery containing nonlinear periodic structures may be one example.

  5. Dynamic Phases in Driven Vortex Lattices in Superconductors with Periodic Pinning Arrays.

    Science.gov (United States)

    Reichhardt, C.; Olson, C. J.; Nori, F.

    1997-03-01

    In an extensive series of simulations of driven vortices interacting with periodic pinning arrays, an extremely rich variety of novel plastic flow phases, very distinct from those observed in random arrays, are found as a function of applied driving force. We show that signatures of the transitions between these different dynamical phases appear as pronounced jumps and dips in the I-V curves, coinciding with marked changes in the microscopic structure and flow behavior of the vortex lattice. When the number of vortices is greater than the number of pinning sites, we observe up to six distinct dynamical phases, including a pinned phase, a flow of interstitial vortices between pinned vortices, a disordered flow, a 1D flow along the pinning rows, and a homogeneous flow. By varying a wide range of microscopic pinning parameters, including pinning strength, size, density, and degree of ordering, as well as varying temperature and commensurability, we obtain a series of dynamic phase diagrams. nori>A short video will also be presented to highlight these different dynamic phases.

  6. Phase controllable dynamical localization of a quantum particle in a driven optical lattice

    International Nuclear Information System (INIS)

    Singh, Navinder

    2012-01-01

    The Dunlap–Kenkre (DK) result states that dynamical localization of a driven quantum particle in a periodic lattice happens when the ratio of the field magnitude to the field frequency of the diagonal drive is a root of the ordinary Bessel function of order 0. This has been experimentally verified. A generalization of the DK result is presented here. The hitherto considered DK model contains only the diagonal forcing. In the present extended version of the DK model we consider both off-diagonal and diagonal driving fields with different frequencies and a definite relative phase between them. We analytically show that new dynamical localizations conditions exist where an important role is played by the relative phase. In appropriate limits our results reduce to DK result. -- Highlights: ► We give a generalization of the Dunlap–Kenkre result on dynamical localization. ► We consider the case of both off-diagonal and diagonal fields with a relative phase. ► We show that new dynamical localizations conditions exist. ► An important role is played by the hitherto neglected relative phase.

  7. Lattice Boltzmann simulations for wall-flow dynamics in porous ceramic diesel particulate filters

    Science.gov (United States)

    Lee, Da Young; Lee, Gi Wook; Yoon, Kyu; Chun, Byoungjin; Jung, Hyun Wook

    2018-01-01

    Flows through porous filter walls of wall-flow diesel particulate filter are investigated using the lattice Boltzmann method (LBM). The microscopic model of the realistic filter wall is represented by randomly overlapped arrays of solid spheres. The LB simulation results are first validated by comparison to those from previous hydrodynamic theories and constitutive models for flows in porous media with simple regular and random solid-wall configurations. We demonstrate that the newly designed randomly overlapped array structures of porous walls allow reliable and accurate simulations for the porous wall-flow dynamics in a wide range of solid volume fractions from 0.01 to about 0.8, which is beyond the maximum random packing limit of 0.625. The permeable performance of porous media is scrutinized by changing the solid volume fraction and particle Reynolds number using Darcy's law and Forchheimer's extension in the laminar flow region.

  8. A dynamic lattice searching method with rotation operation for optimization of large clusters

    International Nuclear Information System (INIS)

    Wu Xia; Cai Wensheng; Shao Xueguang

    2009-01-01

    Global optimization of large clusters has been a difficult task, though much effort has been paid and many efficient methods have been proposed. During our works, a rotation operation (RO) is designed to realize the structural transformation from decahedra to icosahedra for the optimization of large clusters, by rotating the atoms below the center atom with a definite degree around the fivefold axis. Based on the RO, a development of the previous dynamic lattice searching with constructed core (DLSc), named as DLSc-RO, is presented. With an investigation of the method for the optimization of Lennard-Jones (LJ) clusters, i.e., LJ 500 , LJ 561 , LJ 600 , LJ 665-667 , LJ 670 , LJ 685 , and LJ 923 , Morse clusters, silver clusters by Gupta potential, and aluminum clusters by NP-B potential, it was found that both the global minima with icosahedral and decahedral motifs can be obtained, and the method is proved to be efficient and universal.

  9. Lattice dynamics of alkali hydrides and deuterides with the NaCl type structure

    International Nuclear Information System (INIS)

    Dyck, W.; Jex, H.

    1981-01-01

    The deformation dipole model, the shell model, and also extended versions of these models have been investigated for the lattice dynamics of LiH and LiD. A deformation dipole model with 13 adjustable parameters gave the best fit to the phonon dispersion of LiD known from neutron and Raman experiments. The model has been used to compute elastic and dielectric constants, Szigeti effective charges, phonon densities of states, Debye temperatures and second-order Raman spectra of LiD and LiH. Good agreement with the experimental data was obtained. The contributions of short-range three- and four-body forces to the model force constants are discussed. First calculations of the phonon dispersion curves of the hydrides and deuterides of Na, K, Rb and Cs, which are based on shell models, are presented. (author)

  10. Static and dynamical anomalies caused by chiral soliton lattice in molecular-based chiral magnets

    International Nuclear Information System (INIS)

    Kishine, Jun-ichiro; Inoue, Katsuya; Kikuchi, Koichi

    2007-01-01

    Interplay of crystallographic chirality and magnetic chirality has been of great interest in both chemist's and physicist's viewpoints. Crystals belonging to chiral space groups are eligible to stabilize macroscopic chiral magnetic order. This class of magnetic order is described by the chiral XY model, where the transverse magnetic field perpendicular to the chiral axis causes the chiral soliton lattice (CSL) formation. As a clear evidence of the chiral magnetic order, the temperature dependence of the transverse magnetization exhibits sharp cusp just below the mean field ferrimagnetic transition temperature, indicating the formation of the CSL. In addition to the static anomaly, we expect the CSL formation also causes dynamical anomalies such as induction of the spin supercurrent

  11. Quadrupole splitting and Eu partial lattice dynamics in europium orthophosphate EuPO {sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Klobes, B., E-mail: b.klobes@fz-juelich.de [JARA-FIT - Forschungszentrum Jülich GmbH, Jülich Centre for Neutron Science JCNS and Peter Grünberg Institute PGI (Germany); Arinicheva, Y., E-mail: y.arinicheva@fz-juelich.de; Neumeier, S., E-mail: s.neumeier@fz-juelich.de [Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research (IEK-6) Nuclear Waste Management and Reactor Safety (Germany); Simon, R. E., E-mail: r.simon@fz-juelich.de; Jafari, A., E-mail: a.jafari@fz-juelich.de [JARA-FIT - Forschungszentrum Jülich GmbH, Jülich Centre for Neutron Science JCNS and Peter Grünberg Institute PGI (Germany); Bosbach, D., E-mail: d.bosbach@fz-juelich.de [Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research (IEK-6) Nuclear Waste Management and Reactor Safety (Germany); Hermann, R. P., E-mail: hermannrp@ornl.gov [JARA-FIT - Forschungszentrum Jülich GmbH, Jülich Centre for Neutron Science JCNS and Peter Grünberg Institute PGI (Germany)

    2016-12-15

    Hyperfine interactions in europium orthophosphate EuPO{sub 4} were investigated using {sup 151}Eu Mössbauer spectroscopy from 6 to 300 K. The value of the quadrupole splitting and the asymmetry parameter were refined and further substantiated by nuclear forward scattering data obtained at room temperature. The temperature dependence of the relative absorption was modeled with an Eu specific Debye temperature of 221(1) K. Eu partial lattice dynamics were probed by means of nuclear inelastic scattering and the mean force constant, the Lamb-Mössbauer factor, the internal energy, the vibrational entropy, the average phonon group velocity were calculated using the extracted density of phonon states. In general, Eu specific vibrations are characterized by rather small phonon energies and contribute strongly to the total entropy of the system. Although there is no classical Debye like behavior at low vibrational energies, the average phonon group velocity can be reasonably approximated using a linear fit.

  12. Structure and lattice dynamics in non-centrosymmetric borates; Struktur und Gitterdynamik in azentrischen Boraten

    Energy Technology Data Exchange (ETDEWEB)

    Stein, W.D.R.

    2007-04-23

    This thesis deals with a study of structural and lattice dynamical properties of some noncentrosymmetric borates with outstanding non-linear optical properties. The focus was on the compound bismuth triborate (BiB{sub 3}O{sub 6}). The structure of the tetraborates MB{sub 4}O{sub 7} (M=Pb,Sr,Ba) was also investigated. The structural investigations in bismuth triborate include powder and single crystal diffraction experiments on X-ray and neutron sources. The crystal structure was under examination in the temperature range from 100 K to room temperature and the lattice constants in the temperature range from 20 K to 800 K. The lattice constants show a nearly linear dependency from temperature. Our observations are in good agreement with investigations of the thermal expansion, which shows a strong anisotropy within the layer-like structure of bismuth triborate. Within the borate layers, along the polar axis a strong positive and in the orthogonal direction a negative thermal expansion is observed. This effect can be explained by a zig-zag effect within the borate layers. The lone electron pair at the bismuth atom is discussed to be possibly the origin of the temperature dependency of the coordination environment of the bismuth atom. The influence of the lone electron pair on the crystal structure is raising by lowering the temperature. At the bismuth atom distinct anharmonic effects are observed, where the maximum points along the direction of the polar axis and therefore along the direction of the lone electron pair. The phonon dispersion of bismuth triborate has been investigated by inelastic neutron scattering. The low symmetry of the crystal structure depicts to be a special challenge. The dispersion was observed along the three reciprocal lattice constants. Along the polar axis the dispersion could be characterized to a maximum energy of 20 THz. The low energy acoustic branch along the polar axis shows a softening at the zone boundary. In the orthogonal

  13. Dynamical Behavior of Multi-Robot Systems Using Lattice Gas Automata

    Energy Technology Data Exchange (ETDEWEB)

    Cameron, S.M.; Robinett, R.; Stantz, K.M.; Trahan, M.W.; Wagner, J.S.

    1999-03-11

    Recent attention has been given to the deployment of an adaptable sensor array realized by multi-robotic systems. Our group has been studying the collective behavior of autonomous, multi-agent systems and their applications in the area of remote-sensing and emerging threats. To accomplish such tasks, an interdisciplinary research effort at Sandia National Laboratories are conducting tests in the fields of sensor technology, robotics, and multi-robotic and multi-agents architectures. Our goal is to coordinate a constellation of point sensors that optimizes spatial coverage and multivariate signal analysis using unmanned robotic vehicles (e.g., RATLERs, Robotic All-ten-sin Lunar Exploration Rover-class vehicles). Overall design methodology is to evolve complex collective behaviors realized through simple interaction (kinetic) physics and artificial intelligence to enable real-time operational responses to emerging threats. This paper focuses on our recent work understanding the dynamics of many-body systems using the physics-based hydrodynamic model of lattice gas automata. Three design features are investigated. One, for single-speed robots, a hexagonal nearest-neighbor interaction topology is necessary to preserve standard hydrodynamic flow. Two, adaptability, defined by the swarm's deformation rate, can be controlled through the hydrodynamic viscosity term, which, in turn, is defined by the local robotic interaction rules. Three, due to the inherent non-linearity of the dynamical equations describing large ensembles, development of stability criteria ensuring convergence to equilibrium states is developed by scaling information flow rates relative to a swarm's hydrodynamic flow rate. An initial test case simulates a swarm of twenty-five robots that maneuvers past an obstacle while following a moving target. A genetic algorithm optimizes applied nearest-neighbor forces in each of five spatial regions distributed over the simulation domain. Armed with

  14. Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure

    Science.gov (United States)

    Lyu, Dandan; Li, Shaofan

    2017-10-01

    Crystal defects have microstructure, and this microstructure should be related to the microstructure of the original crystal. Hence each type of crystals may have similar defects due to the same failure mechanism originated from the same microstructure, if they are under the same loading conditions. In this work, we propose a multiscale crystal defect dynamics (MCDD) model that models defects by considering its intrinsic microstructure derived from the microstructure or material genome of the original perfect crystal. The main novelties of present work are: (1) the discrete exterior calculus and algebraic topology theory are used to construct a scale-up (coarse-grained) dual lattice model for crystal defects, which may represent all possible defect modes inside a crystal; (2) a higher order Cauchy-Born rule (up to the fourth order) is adopted to construct atomistic-informed constitutive relations for various defect process zones, and (3) an hierarchical strain gradient theory based finite element formulation is developed to support an hierarchical multiscale cohesive (process) zone model for various defects in a unified formulation. The efficiency of MCDD computational algorithm allows us to simulate dynamic defect evolution at large scale while taking into account atomistic interaction. The MCDD model has been validated by comparing of the results of MCDD simulations with that of molecular dynamics (MD) in the cases of nanoindentation and uniaxial tension. Numerical simulations have shown that MCDD model can predict dislocation nucleation induced instability and inelastic deformation, and thus it may provide an alternative solution to study crystal plasticity.

  15. Spatiotemporal dynamics of a digital phase-locked loop based coupled map lattice system

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, Tanmoy, E-mail: tbanerjee@phys.buruniv.ac.in; Paul, Bishwajit; Sarkar, B. C. [Department of Physics, University of Burdwan, Burdwan, West Bengal 713 104 (India)

    2014-03-15

    We explore the spatiotemporal dynamics of a coupled map lattice (CML) system, which is realized with a one dimensional array of locally coupled digital phase-locked loops (DPLLs). DPLL is a nonlinear feedback-controlled system widely used as an important building block of electronic communication systems. We derive the phase-error equation of the spatially extended system of coupled DPLLs, which resembles a form of the equation of a CML system. We carry out stability analysis for the synchronized homogeneous solutions using the circulant matrix formalism. It is shown through extensive numerical simulations that with the variation of nonlinearity parameter and coupling strength the system shows transitions among several generic features of spatiotemporal dynamics, viz., synchronized fixed point solution, frozen random pattern, pattern selection, spatiotemporal intermittency, and fully developed spatiotemporal chaos. We quantify the spatiotemporal dynamics using quantitative measures like average quadratic deviation and spatial correlation function. We emphasize that instead of using an idealized model of CML, which is usually employed to observe the spatiotemporal behaviors, we consider a real world physical system and establish the existence of spatiotemporal chaos and other patterns in this system. We also discuss the importance of the present study in engineering application like removal of clock-skew in parallel processors.

  16. Electronic structure and lattice dynamics of rhombohedral BiAlO_3 from first-principles

    International Nuclear Information System (INIS)

    Kaczkowski, J.

    2016-01-01

    The structural, elastic, electronic, dynamical (zone-center phonon modes and Born effective charge tensors), and ferroelectric properties of the rhombohedral BiAlO_3 were calculated within various exchange-correlation functionals. The standard local-density (LDA) and generalized gradient (GGA) approximations, and nonlocal hybrid Heyd-Scuseria-Ernzerhof (HSE) were used. We have also performed the electronic structure calculations with meta-GGA Tran-Blaha functional. BiAlO_3 is indirect band gap semiconductor with the value of band gap: 2.87 eV (GGA), 4.14 eV (HSE), and 3.78 eV (TB-mBJ). The calculated spontaneous polarization is 81 μC/cm"2 (87 μC/cm"2) for GGA (HSE). The vibrational spectrum including LO-TO splitting was calculated within GGA. The zone-center phonon modes with LO-TO splitting for BiAlO_3 were compared with those in isostructural BiFeO_3. - Highlights: • Electronic structure of the rhombohedral phase of BiAlO_3 were calculated. • Structural, elastic, dynamical, and ferroelectric properties were investigated. • Calculations were done within GGA, hybrid HSE, and TB-mBJ functionals. • The lattice dynamics with LO-TO splitting were investigated within GGA functional.

  17. High pressure research at CHESS

    International Nuclear Information System (INIS)

    Brister, K.

    1992-01-01

    Since February 1990 there has been a dedicated high pressure line at the Cornell High Energy Synchrotron Source (CHESS). This facility provides X-ray instrumentation for energy dispersive X-ray diffraction and Laue diffraction using diamond anvil cells. Both hard-bend magnet and wiggler radiation are available as well as focused monochromatic radiation. In addition, support instrumentation is also available; a ruby system, laser heating, sample loading, and data analysis software. Experienced users need only to bring their diamond anvil cells and samples and can leave with the initial data analysis finished. Research using diamond anvil cells will be introduced and the facility will be described. Some of the diamond anvil cell research done at CHESS will be reviewed, including crystalline to amorphous transitions (R.R. Winters et al., Chem. Phys, in press), properties of C 6 0 under stress (S.J. Duclos et al., Nature 351 (1991) 380), deep earthquakes (T.C. Wu et al., submitted to J. Geophys. Res.)l, and reaching pressures of the center of Earth (A.L. Ruoff et al., Rev. Sci. Instr. 61 (1990) 3830). (orig.)

  18. High Pressure Electrolyzer System Evaluation

    Science.gov (United States)

    Prokopius, Kevin; Coloza, Anthony

    2010-01-01

    This report documents the continuing efforts to evaluate the operational state of a high pressure PEM based electrolyzer located at the NASA Glenn Research Center. This electrolyzer is a prototype system built by General Electric and refurbished by Hamilton Standard (now named Hamilton Sunstrand). It is capable of producing hydrogen and oxygen at an output pressure of 3000 psi. The electrolyzer has been in storage for a number of years. Evaluation and testing was performed to determine the state of the electrolyzer and provide an estimate of the cost for refurbishment. Pressure testing was performed using nitrogen gas through the oxygen ports to ascertain the status of the internal membranes and seals. It was determined that the integrity of the electrolyzer stack was good as there were no appreciable leaks in the membranes or seals within the stack. In addition to the integrity testing, an itemized list and part cost estimate was produced for the components of the electrolyzer system. An evaluation of the system s present state and an estimate of the cost to bring it back to operational status was also produced.

  19. Computer simulations of high pressure systems

    International Nuclear Information System (INIS)

    Wilkins, M.L.

    1977-01-01

    Numerical methods are capable of solving very difficult problems in solid mechanics and gas dynamics. In the design of engineering structures, critical decisions are possible if the behavior of materials is correctly described in the calculation. Problems of current interest require accurate analysis of stress-strain fields that range from very small elastic displacement to very large plastic deformation. A finite difference program is described that solves problems over this range and in two and three space-dimensions and time. A series of experiments and calculations serve to establish confidence in the plasticity formulation. The program can be used to design high pressure systems where plastic flow occurs. The purpose is to identify material properties, strength and elongation, that meet the operating requirements. An objective is to be able to perform destructive testing on a computer rather than on the engineering structure. Examples of topical interest are given

  20. Phase transitions in solids under high pressure

    CERN Document Server

    Blank, Vladimir Davydovich

    2013-01-01

    Phase equilibria and kinetics of phase transformations under high pressureEquipment and methods for the study of phase transformations in solids at high pressuresPhase transformations of carbon and boron nitride at high pressure and deformation under pressurePhase transitions in Si and Ge at high pressure and deformation under pressurePolymorphic α-ω transformation in titanium, zirconium and zirconium-titanium alloys Phase transformations in iron and its alloys at high pressure Phase transformations in gallium and ceriumOn the possible polymorphic transformations in transition metals under pressurePressure-induced polymorphic transformations in АIBVII compoundsPhase transformations in AIIBVI and AIIIBV semiconductor compoundsEffect of pressure on the kinetics of phase transformations in iron alloysTransformations during deformation at high pressure Effects due to phase transformations at high pressureKinetics and hysteresis in high-temperature polymorphic transformations under pressureHysteresis and kineti...

  1. Real-time dynamics of lattice gauge theories with a few-qubit quantum computer

    Science.gov (United States)

    Martinez, Esteban A.; Muschik, Christine A.; Schindler, Philipp; Nigg, Daniel; Erhard, Alexander; Heyl, Markus; Hauke, Philipp; Dalmonte, Marcello; Monz, Thomas; Zoller, Peter; Blatt, Rainer

    2016-06-01

    Gauge theories are fundamental to our understanding of interactions between the elementary constituents of matter as mediated by gauge bosons. However, computing the real-time dynamics in gauge theories is a notorious challenge for classical computational methods. This has recently stimulated theoretical effort, using Feynman’s idea of a quantum simulator, to devise schemes for simulating such theories on engineered quantum-mechanical devices, with the difficulty that gauge invariance and the associated local conservation laws (Gauss laws) need to be implemented. Here we report the experimental demonstration of a digital quantum simulation of a lattice gauge theory, by realizing (1 + 1)-dimensional quantum electrodynamics (the Schwinger model) on a few-qubit trapped-ion quantum computer. We are interested in the real-time evolution of the Schwinger mechanism, describing the instability of the bare vacuum due to quantum fluctuations, which manifests itself in the spontaneous creation of electron-positron pairs. To make efficient use of our quantum resources, we map the original problem to a spin model by eliminating the gauge fields in favour of exotic long-range interactions, which can be directly and efficiently implemented on an ion trap architecture. We explore the Schwinger mechanism of particle-antiparticle generation by monitoring the mass production and the vacuum persistence amplitude. Moreover, we track the real-time evolution of entanglement in the system, which illustrates how particle creation and entanglement generation are directly related. Our work represents a first step towards quantum simulation of high-energy theories using atomic physics experiments—the long-term intention is to extend this approach to real-time quantum simulations of non-Abelian lattice gauge theories.

  2. Modelling and investigation of partial wetting surfaces for drop dynamics using lattice Boltzmann method

    Science.gov (United States)

    Pravinraj, T.; Patrikar, Rajendra

    2017-07-01

    Partial wetting surfaces and its influence on the droplet movement of micro and nano scale being contemplated for many useful applications. The dynamics of the droplet usually analyzed with a multiphase lattice Boltzmann method (LBM). In this paper, the influence of partial wetting surface on the dynamics of droplet is systematically analyzed for various cases. Splitting of droplets due to chemical gradient of the surface is studied and analyses of splitting time for various widths of the strips for different Weber numbers are computed. With the proposed model one can tune the splitting volume and time by carefully choosing a strip width and droplet position. The droplet spreading on chemically heterogeneous surfaces shows that the spreading can be controlled not only by parameters of Weber number but also by tuning strip width ratio. The transportation of the droplet from hydrophobic surface to hydrophilic surface due to chemical gradient is simulated and analyzed using our hybrid thermodynamic-image processing technique. The results prove that with the progress of time the surface free energy decreases with increase in spreading area. Finally, the transportation of a droplet on microstructure gradient is demonstrated. The model explains the temporal behaviour of droplet during the spreading, recoiling and translation along with tracking of contact angle hysteresis phenomenon.

  3. Probing the Chaotic Dynamics of Fluids using Insights from Coupled Map Lattices

    Science.gov (United States)

    Barbish, Johnathon; Xu, Mu; Paul, Mark

    2017-11-01

    Many difficult fluid challenges exhibit high-dimensional spatiotemporal chaos. Natural examples include the dynamics of the atmosphere and oceans. New insights have been gained by studying canonical fluid problems such as Rayleigh-Bénard convection where significant progress has been made using large-scale computations of the partial differential equations that describe the fluid flow. However, these computations remain very expensive which makes it difficult, if not currently impossible, to explore new ideas that require large sample sets, vast sweeps of parameter space, and long-time statistics. We study these questions using coupled map lattices (CML) in one and two dimensions. We compute the covariant Lyapunov vectors to probe fundamental features of the CML's including the Lyapunov spectrum, fractal dimension, and the principal angle between the stable and unstable manifolds. We are particularly interested in the role of a conservation law on the chaotic dynamics, the use of ideas from equilibrium thermodynamics to yield a coarse-grained representation, and in the development of reduced order models. This work is supported by NSF DMS-1622299.

  4. A method of recovering the initial vectors of globally coupled map lattices based on symbolic dynamics

    International Nuclear Information System (INIS)

    Sun Li-Sha; Kang Xiao-Yun; Zhang Qiong; Lin Lan-Xin

    2011-01-01

    Based on symbolic dynamics, a novel computationally efficient algorithm is proposed to estimate the unknown initial vectors of globally coupled map lattices (CMLs). It is proved that not all inverse chaotic mapping functions are satisfied for contraction mapping. It is found that the values in phase space do not always converge on their initial values with respect to sufficient backward iteration of the symbolic vectors in terms of global convergence or divergence (CD). Both CD property and the coupling strength are directly related to the mapping function of the existing CML. Furthermore, the CD properties of Logistic, Bernoulli, and Tent chaotic mapping functions are investigated and compared. Various simulation results and the performances of the initial vector estimation with different signal-to-noise ratios (SNRs) are also provided to confirm the proposed algorithm. Finally, based on the spatiotemporal chaotic characteristics of the CML, the conditions of estimating the initial vectors using symbolic dynamics are discussed. The presented method provides both theoretical and experimental results for better understanding and characterizing the behaviours of spatiotemporal chaotic systems. (general)

  5. A method of recovering the initial vectors of globally coupled map lattices based on symbolic dynamics

    Science.gov (United States)

    Sun, Li-Sha; Kang, Xiao-Yun; Zhang, Qiong; Lin, Lan-Xin

    2011-12-01

    Based on symbolic dynamics, a novel computationally efficient algorithm is proposed to estimate the unknown initial vectors of globally coupled map lattices (CMLs). It is proved that not all inverse chaotic mapping functions are satisfied for contraction mapping. It is found that the values in phase space do not always converge on their initial values with respect to sufficient backward iteration of the symbolic vectors in terms of global convergence or divergence (CD). Both CD property and the coupling strength are directly related to the mapping function of the existing CML. Furthermore, the CD properties of Logistic, Bernoulli, and Tent chaotic mapping functions are investigated and compared. Various simulation results and the performances of the initial vector estimation with different signal-to-noise ratios (SNRs) are also provided to confirm the proposed algorithm. Finally, based on the spatiotemporal chaotic characteristics of the CML, the conditions of estimating the initial vectors using symbolic dynamics are discussed. The presented method provides both theoretical and experimental results for better understanding and characterizing the behaviours of spatiotemporal chaotic systems.

  6. Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

    Energy Technology Data Exchange (ETDEWEB)

    Lee, W.S.; Kung, Y.F.; Moritz, B.; Coslovich, G.; Kaindl, R.A.; Chuang, Y.D.; Moore, R.G.; Lu, D.H.; Kirchmann, P.S.; Robinson, J.S.; Minitti, M.P.; Dakovski, G.; Schlotter, W.F.; Turner, J.J.; Gerber, S.; Sasagawa, T.; Hussain, Z.; Shen, Z.X.; Devereaux, T.P.

    2017-03-13

    We investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4 , using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

  7. Cobalt ferrite nanoparticles under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Saccone, F. D.; Ferrari, S.; Grinblat, F.; Bilovol, V. [Instituto de Tecnologías y Ciencias de la Ingeniería, “Ing. H. Fernández Long,” Av. Paseo Colón 850 (1063), Buenos Aires (Argentina); Errandonea, D., E-mail: daniel.errandonea@uv.es [Departamento de Fisica Aplicada, Institut Universitari de Ciència dels Materials, Universitat de Valencia, c/ Doctor Moliner 50, E-46100 Burjassot, Valencia (Spain); Agouram, S. [Departamento de Física Aplicada y Electromagnetismo, Universitat de València, 46100 Burjassot, Valencia (Spain)

    2015-08-21

    We report by the first time a high pressure X-ray diffraction and Raman spectroscopy study of cobalt ferrite (CoFe{sub 2}O{sub 4}) nanoparticles carried out at room temperature up to 17 GPa. In contrast with previous studies of nanoparticles, which proposed the transition pressure to be reduced from 20–27 GPa to 7.5–12.5 GPa (depending on particle size), we found that cobalt ferrite nanoparticles remain in the spinel structure up to the highest pressure covered by our experiments. In addition, we report the pressure dependence of the unit-cell parameter and Raman modes of the studied sample. We found that under quasi-hydrostatic conditions, the bulk modulus of the nanoparticles (B{sub 0} = 204 GPa) is considerably larger than the value previously reported for bulk CoFe{sub 2}O{sub 4} (B{sub 0} = 172 GPa). In addition, when the pressure medium becomes non-hydrostatic and deviatoric stresses affect the experiments, there is a noticeable decrease of the compressibility of the studied sample (B{sub 0} = 284 GPa). After decompression, the cobalt ferrite lattice parameter does not revert to its initial value, evidencing a unit cell contraction after pressure was removed. Finally, Raman spectroscopy provides information on the pressure dependence of all Raman-active modes and evidences that cation inversion is enhanced by pressure under non-hydrostatic conditions, being this effect not fully reversible.

  8. High-pressure Raman investigation of the semiconductor antimony oxide

    Energy Technology Data Exchange (ETDEWEB)

    Geng, Aihui; Cao, Lihua [State Key Lab on High Power Semiconductor Laser, Changchun University of Science and Technology, 130022 Changchun (China); Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, 130012 Changchun (China); Wan, Chunming [State Key Lab on High Power Semiconductor Laser, Changchun University of Science and Technology, 130022 Changchun (China); Ma, Yanmei [Department of Agronomy, Jilin University, 130062 Changchun (China)

    2011-05-15

    The in situ high-pressure behavior of the semiconductor antimony trioxide (Sb{sub 2}O{sub 3}) has been investigated by Raman spectroscopy techniques in a diamond anvil cell up to 20 GPa at room temperature. New peaks in the external lattice mode range emerged at a pressure above 8.6-15 GPa, suggesting that the structural phase transition occurred. The pressure dependence of Raman frequencies was obtained. The band at 139 cm{sup -1} (assigned to group mode) has a pressure dependence of -0.475 cm{sup -1}/GPa and reveals significant softening at high pressure. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. Modelling and investigation of partial wetting surfaces for drop dynamics using lattice Boltzmann method

    Energy Technology Data Exchange (ETDEWEB)

    Pravinraj, T., E-mail: pravinraj1711@gmail.com; Patrikar, Rajendra

    2017-07-01

    Highlights: • A LBM model on partial wetting surface for droplet dynamics is presented by introducing a simple initial partial wetting boundary condition in SC model. • With our approach one can tune the splitting volume and time by carefully choosing strip width and position. • It is shown that the droplet spreading on chemically heterogeneous surfaces can be controlled not only by Weber number but also by tuning strip width ratio. • The directional transportation of a droplet due to chemical wetting gradient is simulated and analyzed using hybrid thermodynamic-image processing technique. • Microstructure surface and its influence on the directional wetting based transportation of droplet are demonstrated. - Abstract: Partial wetting surfaces and its influence on the droplet movement of micro and nano scale being contemplated for many useful applications. The dynamics of the droplet usually analyzed with a multiphase lattice Boltzmann method (LBM). In this paper, the influence of partial wetting surface on the dynamics of droplet is systematically analyzed for various cases. Splitting of droplets due to chemical gradient of the surface is studied and analyses of splitting time for various widths of the strips for different Weber numbers are computed. With the proposed model one can tune the splitting volume and time by carefully choosing a strip width and droplet position. The droplet spreading on chemically heterogeneous surfaces shows that the spreading can be controlled not only by parameters of Weber number but also by tuning strip width ratio. The transportation of the droplet from hydrophobic surface to hydrophilic surface due to chemical gradient is simulated and analyzed using our hybrid thermodynamic-image processing technique. The results prove that with the progress of time the surface free energy decreases with increase in spreading area. Finally, the transportation of a droplet on microstructure gradient is demonstrated. The model explains

  10. Dynamics of surface solitons at the edge of chirped optical lattices

    International Nuclear Information System (INIS)

    Kartashov, Yaroslav V.; Torner, Lluis; Vysloukh, Victor A.

    2007-01-01

    We address soliton formation at the edge of chirped optical lattices imprinted in Kerr-type nonlinear media. We find families of power thresholdless surface waves that do not exist at other types of lattice interfaces. Such solitons form due to combined action of internal reflection at the interface, distributed Bragg-type reflection, and focusing nonlinearity. Remarkably, we discover that surfaces of chirped lattices are soliton attractors: Below an energy threshold, solitons launched well within the lattice self-bend toward the interface, and then stick to it

  11. High-Pressure Lightweight Thrusters

    Science.gov (United States)

    Holmes, Richard; McKechnie, Timothy; Shchetkovskiy, Anatoliy; Smirnov, Alexander

    2013-01-01

    Returning samples of Martian soil and rock to Earth is of great interest to scientists. There were numerous studies to evaluate Mars Sample Return (MSR) mission architectures, technology needs, development plans, and requirements. The largest propulsion risk element of the MSR mission is the Mars Ascent Vehicle (MAV). Along with the baseline solid-propellant vehicle, liquid propellants have been considered. Similar requirements apply to other lander ascent engines and reaction control systems. The performance of current state-ofthe- art liquid propellant engines can be significantly improved by increasing both combustion temperature and pressure. Pump-fed propulsion is suggested for a single-stage bipropellant MAV. Achieving a 90-percent stage propellant fraction is thought to be possible on a 100-kg scale, including sufficient thrust for lifting off Mars. To increase the performance of storable bipropellant rocket engines, a high-pressure, lightweight combustion chamber was designed. Iridium liner electrodeposition was investigated on complex-shaped thrust chamber mandrels. Dense, uniform iridium liners were produced on chamber and cylindrical mandrels. Carbon/carbon composite (C/C) structures were braided over iridium-lined mandrels and densified by chemical vapor infiltration. Niobium deposition was evaluated for forming a metallic attachment flange on the carbon/ carbon structure. The new thrust chamber was designed to exceed state-of-the-art performance, and was manufactured with an 83-percent weight savings. High-performance C/Cs possess a unique set of properties that make them desirable materials for high-temperature structures used in rocket propulsion components, hypersonic vehicles, and aircraft brakes. In particular, more attention is focused on 3D braided C/Cs due to their mesh-work structure. Research on the properties of C/Cs has shown that the strength of composites is strongly affected by the fiber-matrix interfacial bonding, and that weakening

  12. High-pressure-high-temperature treatment of natural diamonds

    CERN Document Server

    Royen, J V

    2002-01-01

    The results are reported of high-pressure-high-temperature (HPHT) treatment experiments on natural diamonds of different origins and with different impurity contents. The diamonds are annealed in a temperature range up to 2000 sup o C at stabilizing pressures up to 7 GPa. The evolution is studied of different defects in the diamond crystal lattice. The influence of substitutional nitrogen atoms, plastic deformation and the combination of these is discussed. Diamonds are characterized at room and liquid nitrogen temperature using UV-visible spectrophotometry, Fourier transform infrared spectrophotometry and photoluminescence spectrometry. The economic implications of diamond HPHT treatments are discussed.

  13. Lattice overview

    International Nuclear Information System (INIS)

    Creutz, M.

    1984-01-01

    After reviewing some recent developments in supercomputer access, the author discusses a few areas where perturbation theory and lattice gauge simulations make contact. The author concludes with a brief discussion of a deterministic dynamics for the Ising model. This may be useful for numerical studies of nonequilibrium phenomena. 13 references

  14. Ground state structure of U2Mo: static and lattice dynamics study

    International Nuclear Information System (INIS)

    Mukherjee, D.; Sahoo, B.D.; Joshi, K.D.; Kaushik, T.C.

    2016-01-01

    According to experimental reports, the ground state stable structure of U 2 Mo is tetragonal. However, various theoretical studies performed in past do not get tetragonal phase as the stable structure at ambient conditions. Therefore, the ground state structure of U 2 Mo is still unresolved. In an attempt to understand the ground state properties of this system, we have carried out first principle electronic band structure calculations. The structural stability analysis carried out using evolutionary structure search algorithm in conjunction with ab-inito method shows that a hexagonal structure (space group P6/mmm) is the lowest enthalpy structure at ambient condition and remains stable upto 200 GPa. The elastic and lattice dynamical stability further supports the stability of this phase at ambient condition. Further, using the 0 K calculations in conjunction with finite temperature corrections, we have derived the isotherm and shock adiabat (Hugoniot) of this material. Various equilibrium properties such as ambient pressure volume, bulk modulus, pressure derivative of bulk modulus etc. are derived from equation of state. (author)

  15. Topological dynamics and current-induced motion in a skyrmion lattice

    Science.gov (United States)

    Martinez, J. C.; Jalil, M. B. A.

    2016-03-01

    We study the Thiele equation for current-induced motion in a skyrmion lattice through two soluble models of the pinning potential. Comprised by a Magnus term, a dissipative term and a pinning force, Thiele’s equation resembles Newton’s law but in virtue of the topological character to the first, it differs significantly from Newtonian mechanics and because the Magnus force is dominant, unlike its mechanical counterpart—the Coriolis force—skyrmion trajectories do not necessarily have mechanical counterparts. This is important if we are to understand skyrmion dynamics and tap into its potential for data-storage technology. We identify a pinning threshold velocity for the one-dimensional pinning potential and for a two-dimensional attractive potential we find a pinning point and the skyrmion trajectories toward that point are spirals whose frequency (compare Kepler’s second law) and amplitude-decay depend only on the Gilbert constant and potential at the pinning point. Other scenarios, e.g. other choices of initial spin velocity, a repulsive potential, etc are also investigated.

  16. Topological dynamics and current-induced motion in a skyrmion lattice

    International Nuclear Information System (INIS)

    Martinez, J C; Jalil, M B A

    2016-01-01

    We study the Thiele equation for current-induced motion in a skyrmion lattice through two soluble models of the pinning potential. Comprised by a Magnus term, a dissipative term and a pinning force, Thiele’s equation resembles Newton’s law but in virtue of the topological character to the first, it differs significantly from Newtonian mechanics and because the Magnus force is dominant, unlike its mechanical counterpart—the Coriolis force—skyrmion trajectories do not necessarily have mechanical counterparts. This is important if we are to understand skyrmion dynamics and tap into its potential for data-storage technology. We identify a pinning threshold velocity for the one-dimensional pinning potential and for a two-dimensional attractive potential we find a pinning point and the skyrmion trajectories toward that point are spirals whose frequency (compare Kepler’s second law) and amplitude-decay depend only on the Gilbert constant and potential at the pinning point. Other scenarios, e.g. other choices of initial spin velocity, a repulsive potential, etc are also investigated. (paper)

  17. Simulation of regimes of convection and plume dynamics by the thermal Lattice Boltzmann Method

    Science.gov (United States)

    Mora, Peter; Yuen, David A.

    2018-02-01

    We present 2D simulations using the Lattice Boltzmann Method (LBM) of a fluid in a rectangular box being heated from below, and cooled from above. We observe plumes, hot narrow upwellings from the base, and down-going cold chutes from the top. We have varied both the Rayleigh numbers and the Prandtl numbers respectively from Ra = 1000 to Ra =1010 , and Pr = 1 through Pr = 5 ×104 , leading to Rayleigh-Bénard convection cells at low Rayleigh numbers through to vigorous convection and unstable plumes with pronounced vortices and eddies at high Rayleigh numbers. We conduct simulations with high Prandtl numbers up to Pr = 50, 000 to simulate in the inertial regime. We find for cases when Pr ⩾ 100 that we obtain a series of narrow plumes of upwelling fluid with mushroom heads and chutes of downwelling fluid. We also present simulations at a Prandtl number of 0.7 for Rayleigh numbers varying from Ra =104 through Ra =107.5 . We demonstrate that the Nusselt number follows power law scaling of form Nu ∼Raγ where γ = 0.279 ± 0.002 , which is consistent with published results of γ = 0.281 in the literature. These results show that the LBM is capable of reproducing results obtained with classical macroscopic methods such as spectral methods, and demonstrate the great potential of the LBM for studying thermal convection and plume dynamics relevant to geodynamics.

  18. Ultrafast electron-lattice coupling dynamics in VO2 and V2O3 thin films

    Science.gov (United States)

    Abreu, Elsa; Gilbert Corder, Stephanie N.; Yun, Sun Jin; Wang, Siming; Ramírez, Juan Gabriel; West, Kevin; Zhang, Jingdi; Kittiwatanakul, Salinporn; Schuller, Ivan K.; Lu, Jiwei; Wolf, Stuart A.; Kim, Hyun-Tak; Liu, Mengkun; Averitt, Richard D.

    2017-09-01

    Ultrafast optical pump-optical probe and optical pump-terahertz probe spectroscopy were performed on vanadium dioxide (VO2) and vanadium sesquioxide (V2O3 ) thin films over a wide temperature range. A comparison of the experimental data from these two different techniques and two different vanadium oxides, in particular a comparison of the spectral weight oscillations generated by the photoinduced longitudinal acoustic modulation, reveals the strong electron-phonon coupling that exists in both materials. The low-energy Drude response of V2O3 appears more amenable than VO2 to ultrafast strain control. Additionally, our results provide a measurement of the temperature dependence of the sound velocity in both systems, revealing a four- to fivefold increase in VO2 and a three- to fivefold increase in V2O3 across the insulator-to-metal phase transition. Our data also confirm observations of strong damping and phonon anharmonicity in the metallic phase of VO2, and suggest that a similar phenomenon might be at play in the metallic phase of V2O3 . More generally, our simple table-top approach provides relevant and detailed information about dynamical lattice properties of vanadium oxides, paving the way to similar studies in other complex materials.

  19. Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys

    Science.gov (United States)

    Al, Selgin; Arikan, Nihat; Demir, Süleyman; Iyigör, Ahmet

    2018-02-01

    The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional theory (DFT) scheme within a generalized gradient approximation (GGA). Computed lattice constants, bulk modulus and elastic constants were compared. Rh2YAl exhibited higher ability to resist volume change than Rh2FeAl. The elastic constants, shear modulus, Young modulus, Poisson's ratio, B/G ratio electronic band structure, total and partial density of states, and total magnetic moment of alloys were also presented. Rh2FeAl showed spin up and spin down states whereas Rh2YAl showed none due to being non-magnetic. The calculated total densities of states for both materials suggest that both alloys are metallic in nature. Full phonon spectra of Rh2FeAl and Rh2YA1 alloys in the L21 phase were collected using the ab-initio linear response method. The obtained phonon frequencies were in the positive region indicating that both alloys are dynamically stable.

  20. Stable biexcitons in two-dimensional metal-halide perovskites with strong dynamic lattice disorder

    Science.gov (United States)

    Thouin, Félix; Neutzner, Stefanie; Cortecchia, Daniele; Dragomir, Vlad Alexandru; Soci, Cesare; Salim, Teddy; Lam, Yeng Ming; Leonelli, Richard; Petrozza, Annamaria; Kandada, Ajay Ram Srimath; Silva, Carlos

    2018-03-01

    With strongly bound and stable excitons at room temperature, single-layer, two-dimensional organic-inorganic hybrid perovskites are viable semiconductors for light-emitting quantum optoelectronics applications. In such a technological context, it is imperative to comprehensively explore all the factors—chemical, electronic, and structural—that govern strong multiexciton correlations. Here, by means of two-dimensional coherent spectroscopy, we examine excitonic many-body effects in pure, single-layer (PEA) 2PbI4 (PEA = phenylethylammonium). We determine the binding energy of biexcitons—correlated two-electron, two-hole quasiparticles—to be 44 ±5 meV at room temperature. The extraordinarily high values are similar to those reported in other strongly excitonic two-dimensional materials such as transition-metal dichalcogenides. Importantly, we show that this binding energy increases by ˜25 % upon cooling to 5 K. Our work highlights the importance of multiexciton correlations in this class of technologically promising, solution-processable materials, in spite of the strong effects of lattice fluctuations and dynamic disorder.

  1. Dynamics of interacting fermions under spin-orbit coupling in an optical lattice clock

    Science.gov (United States)

    Bromley, S. L.; Kolkowitz, S.; Bothwell, T.; Kedar, D.; Safavi-Naini, A.; Wall, M. L.; Salomon, C.; Rey, A. M.; Ye, J.

    2018-04-01

    Quantum statistics and symmetrization dictate that identical fermions do not interact via s-wave collisions. However, in the presence of spin-orbit coupling (SOC), fermions prepared in identical internal states with distinct momenta become distinguishable. The resulting strongly interacting system can exhibit exotic topological and pairing behaviours, many of which are yet to be observed in condensed matter systems. Ultracold atomic gases offer a promising pathway for simulating these rich phenomena, but until recently have been hindered by heating and losses. Here we enter a new regime of many-body interacting SOC in a fermionic optical lattice clock (OLC), where the long-lived electronic clock states mitigate unwanted dissipation. Using clock spectroscopy, we observe the precession of the collective magnetization and the emergence of spin-locking effects arising from an interplay between p-wave and SOC-induced exchange interactions. The many-body dynamics are well captured by a collective XXZ spin model, which describes a broad class of condensed matter systems ranging from superconductors to quantum magnets. Furthermore, our work will aid in the design of next-generation OLCs by offering a route for avoiding the observed large density shifts caused by SOC-induced exchange interactions.

  2. Dynamic Spin-Lattice Coupling and Nematic Fluctuations in NaFeAs

    Directory of Open Access Journals (Sweden)

    Yu Li

    2018-06-01

    Full Text Available We use inelastic neutron scattering to study acoustic phonons and spin excitations in single crystals of NaFeAs, a parent compound of iron-pnictide superconductors. NaFeAs exhibits a tetragonal-to-orthorhombic structural transition at T_{s}≈58  K and a collinear antiferromagnetic order at T_{N}≈45  K. While longitudinal and out-of-plane transverse acoustic phonons behave as expected, the in-plane transverse acoustic phonons reveal considerable softening on cooling to T_{s} and then harden on approaching T_{N} before saturating below T_{N}. In addition, we find that spin-spin correlation lengths of low-energy magnetic excitations within the FeAs layer and along the c axis increase dramatically below T_{s} and show a weak anomaly across T_{N}. These results suggest that the electronic nematic phase present in the paramagnetic tetragonal phase is closely associated with dynamic spin-lattice coupling, possibly arising from the one-phonon–two-magnon mechanism.

  3. First principles analysis of lattice dynamics for Fe-based superconductors and entropically-stabilized phases

    Energy Technology Data Exchange (ETDEWEB)

    Hahn, Steven [Iowa State Univ., Ames, IA (United States)

    2012-01-01

    Modern calculations are becoming an essential, complementary tool to inelastic x-ray scattering studies, where x-rays are scattered inelastically to resolve meV phonons. Calculations of the inelastic structure factor for any value of Q assist in both planning the experiment and analyzing the results. Moreover, differences between the measured data and theoretical calculations help identify important new physics driving the properties of novel correlated systems. We have used such calculations to better and more e ciently measure the phonon dispersion and elastic constants of several iron pnictide superconductors. This dissertation describes calculations and measurements at room temperature in the tetragonal phase of CaFe{sub 2}As{sub 2} and LaFeAsO. In both cases, spin-polarized calculations imposing the antiferromagnetic order present in the low-temperature orthorhombic phase dramatically improves the agreement between theory and experiment. This is discussed in terms of the strong antiferromagnetic correlations that are known to persist in the tetragonal phase. In addition, we discuss a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD), which goes beyond the harmonic approximation to include phonon-phonon interactions and produce a temperature-dependent phonon dispersion. We used this technique to study the HCP to BCC transition in beryllium.

  4. Constraints on СS and Їј ¯ from lattice quantum chromo- dynamics

    Indian Academy of Sciences (India)

    Relevance of these results to estimates of б. ' /б is discussed. Keywords. Lattice QCD ... Their values depend on the QCD renormalization scale, and three quantitative approaches have been used to .... Numerical results show that, for a fixed value of the lattice scale, increasing N increases the coupling g¾ through vacuum ...

  5. First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

    International Nuclear Information System (INIS)

    Zhang Xiao-Lin; Wu Yuan-Yuan; Shao Xiao-Hong; Lu Yong; Zhang Ping

    2016-01-01

    The high pressure behaviors of Th 4 H 15 and ThH 2 are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy–volume relations, the bct phase of ThH 2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH 2 and bcc Th 4 H 15 phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH 2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th 4 H 15 and bct ThH 2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH 2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th 4 H 15 and ThH 2 . (paper)

  6. First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

    Science.gov (United States)

    Xiao-Lin, Zhang; Yuan-Yuan, Wu; Xiao-Hong, Shao; Yong, Lu; Ping, Zhang

    2016-05-01

    The high pressure behaviors of Th4H15 and ThH2 are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy-volume relations, the bct phase of ThH2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH2 and bcc Th4H15 phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th4H15 and bct ThH2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th4H15 and ThH2. Project supported by the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China.

  7. High-pressure cell for simultaneous dielectric and neutron spectroscopy

    DEFF Research Database (Denmark)

    Sanz, Alejandro; Hansen, Henriette Wase; Jakobsen, Bo

    2018-01-01

    In this article, we report on the design, manufacture, and testing of a high-pressure cell for simultaneous dielectric and neutron spectroscopy. This cell is a unique tool for studying dynamics on different time scales, from kilo- to picoseconds, covering universal features such as the α relaxation......, a cylindrical capacitor is positioned within the bore of the high-pressure container. The capacitor consists of two concentric electrodes separated by insulating spacers. The performance of this setup has been successfully verified by collecting simultaneous dielectric and neutron spectroscopy data...

  8. High pressure synthesis of ThB/sub 12/ and HfB/sub 12/

    Energy Technology Data Exchange (ETDEWEB)

    Cannon, J F; Farnsworth, P B [Brigham Young Univ., Provo, UT (USA). Dept. of Chemistry

    1938-08-01

    High pressure synthesis techniques were used to prepare ThB/sub 12/ and HfB/sub 12/. These compounds have the cubic UB/sub 12/-type structure with lattice parameters 7.612(1) A and 7.377(2) A respectively. The relationship between the lattice parameter for UB/sub 12/-type dodecaborides and the coordination number 12 radius of the metal atom differs for lanthanide, actinide and transition metal atoms. The prediction is made that it is possible to prepare AmB/sub 12/ at high pressures.

  9. High pressure effects on fruits and vegetables

    NARCIS (Netherlands)

    Timmermans, R.A.H.; Matser, A.M.

    2016-01-01

    The chapter provides an overview on different high pressure based treatments (high pressure pasteurization, blanching, pressure-assisted thermal processing, pressure-shift freezing and thawing) available for the preservation of fruits and vegetable products and extending their shelf life. Pressure

  10. Thermal conductivity prediction of nanoscale phononic crystal slabs using a hybrid lattice dynamics-continuum mechanics technique

    Directory of Open Access Journals (Sweden)

    Charles M. Reinke

    2011-12-01

    Full Text Available Recent work has demonstrated that nanostructuring of a semiconductor material to form a phononic crystal (PnC can significantly reduce its thermal conductivity. In this paper, we present a classical method that combines atomic-level information with the application of Bloch theory at the continuum level for the prediction of the thermal conductivity of finite-thickness PnCs with unit cells sized in the micron scale. Lattice dynamics calculations are done at the bulk material level, and the plane-wave expansion method is implemented at the macrosale PnC unit cell level. The combination of the lattice dynamics-based and continuum mechanics-based dispersion information is then used in the Callaway-Holland model to calculate the thermal transport properties of the PnC. We demonstrate that this hybrid approach provides both accurate and efficient predictions of the thermal conductivity.

  11. Lattice dynamics of Ba1-xKxBiO3 as studied by neutron scattering and computer simulation

    International Nuclear Information System (INIS)

    Belushkin, A.V.; Vagov, A.V.; Zemlyanov, M.G.; Parshin, P.P.

    1991-01-01

    A time-of-flight neutron inelastic scattering study of the lattice dynamics of Ba 1-x K x BiO 3 for x=0.0 and x=0.4 has been performed for the temperatures 10 K, 80 K and 290 K. No temperature effects were found for the generalized phonon density of states. The phonon spectrum of a superconducting sample reveals less in number van Hove singularities and softens in comparison with that of the nonsuperconducting one. On the basis of the simple model for interatomic potential the lattice dynamics of this system was calculated. Some features of the structural phase diagram and the optical spectroscopy data were explained using this model. The calculated phonon density of states was found to be in good agreement with experiment. 36 refs.; 3 figs

  12. Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol.

    Science.gov (United States)

    Hoser, Anna A; Madsen, Anders Ø

    2017-03-01

    In the first paper of this series [Hoser & Madsen (2016). Acta Cryst. A72, 206-214], a new approach was introduced which enables the refinement of frequencies of normal modes obtained from ab initio periodic computations against single-crystal diffraction data. In this contribution, the performance of this approach is tested by refinement against data in the temperature range from 23 to 205 K on the molecular crystals of L-alanine, naphthalene and xylitol. The models, which are lattice-dynamical models derived at the Γ point of the Brillouin zone, are able to describe the atomic vibrations of L-alanine and naphthalene to a level where the residual densities are similar to those obtained from the independent atom model. For the more flexible molecule xylitol, larger deviations are found. Hydrogen ADPs (anisotropic displacement parameters) derived from the models are in similar or better agreement with neutron diffraction results than ADPs obtained by other procedures. The heat capacity calculated after normal mode refinement for naphthalene is in reasonable agreement with the heat capacity obtained from calorimetric measurements (to less than 1 cal mol -1  K -1 below 300 K), with deviations at higher temperatures indicating anharmonicity. Standard uncertainties and correlation of the refined parameters have been derived based on a Monte Carlo procedure. The uncertainties are quite small and probably underestimated.

  13. Lattice dynamics and domain wall oscillations of morphotropic Pb(Zr,Ti)O.sub.3./sub. ceramics

    Czech Academy of Sciences Publication Activity Database

    Buixaderas, Elena; Bovtun, Viktor; Kempa, Martin; Nuzhnyy, Dmitry; Savinov, Maxim; Vaněk, Přemysl; Gregora, Ivan; Malic, B.

    2016-01-01

    Roč. 94, č. 5 (2016), 1-10, č. článku 054315. ISSN 1098-0121 R&D Projects: GA ČR(CZ) GA14-25639S; GA MŠk(CZ) LD15014 Institutional support: RVO:68378271 Keywords : PZT * phonon * lattice dynamics * dielectric response * Raman * infrared spectroscopy * broad-band spectroscopy * piezoelectrics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  14. All optical detection of picosecond spin-wave dynamics in 2D annular antidot lattice

    Science.gov (United States)

    Porwal, Nikita; Mondal, Sucheta; Choudhury, Samiran; De, Anulekha; Sinha, Jaivardhan; Barman, Anjan; Datta, Prasanta Kumar

    2018-02-01

    Novel magnetic structures with precisely controlled dimensions and shapes at the nanoscale have potential applications in spin logic, spintronics and other spin-based communication devices. We report the fabrication of 2D bi-structure magnonic crystal in the form of embedded nanodots in a periodic Ni80Fe20 antidot lattice structure (annular antidot) by focused ion-beam lithography. The spin-wave spectra of the annular antidot sample, studied for the first time by a time-resolved magneto-optic Kerr effect microscopy show a remarkable variation with bias field, which is important for the above device applications. The optically induced spin-wave spectra show multiple modes in the frequency range 14.7 GHz-3.5 GHz due to collective interactions between the dots and antidots as well as the annular elements within the whole array. Numerical simulations qualitatively reproduce the experimental results, and simulated mode profiles reveal the spatial distribution of the spin-wave modes and internal magnetic fields responsible for these observations. It is observed that the internal field strength increases by about 200 Oe inside each dot embedded within the hole of annular antidot lattice as compared to pure antidot lattice and pure dot lattice. The stray field for the annular antidot lattice is found to be significant (0.8 kOe) as opposed to the negligible values of the same for the pure dot lattice and pure antidot lattice. Our findings open up new possibilities for development of novel artificial crystals.

  15. Energetic and dynamical instability of spin-orbit coupled Bose-Einstein condensate in a deep optical lattice

    Science.gov (United States)

    Yu, Zi-Fa; Chai, Xu-Dan; Xue, Ju-Kui

    2018-05-01

    We investigate the energetic and dynamical instability of spin-orbit coupled Bose-Einstein condensate in a deep optical lattice via a tight-binding model. The stability phase diagram is completely revealed in full parameter space, while the dependence of superfluidity on the dispersion relation is illustrated explicitly. In the absence of spin-orbit coupling, the superfluidity only exists in the center of the Brillouin zone. However, the combination of spin-orbit coupling, Zeeman field, nonlinearity and optical lattice potential can modify the dispersion relation of the system, and change the position of Brillouin zone for generating the superfluidity. Thus, the superfluidity can appear in either the center or the other position of the Brillouin zone. Namely, in the center of the Brillouin zone, the system is either superfluid or Landau unstable, which depends on the momentum of the lowest energy. Therefore, the superfluidity can occur at optional position of the Brillouin zone by elaborating spin-orbit coupling, Zeeman splitting, nonlinearity and optical lattice potential. For the linear case, the system is always dynamically stable, however, the nonlinearity can induce the dynamical instability, and also expand the superfluid region. These predicted results can provide a theoretical evidence for exploring the superfluidity of the system experimentally.

  16. The pion form factor from lattice QCD with two dynamical flavours

    Energy Technology Data Exchange (ETDEWEB)

    Broemmel, D. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Gruppe Theorie]|[Regensburg Univ. (Germany). Inst. fuer Physik 1 - Theoretische Physik; Diehl, M. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Gruppe Theorie; Goeckeler, M. [Regensburg Univ. (DE). Inst. fuer Physik 1 - Theoretische Physik] (and others)

    2006-08-15

    We compute the electromagnetic form factor of the pion using non-perturbatively O(a) improved Wilson fermions. The calculations are done for pion masses down to 400 MeV and for lattice spacings of 0.07-0.11 fm. We check for finite size effects by repeating some of the measurements on smaller lattices. The large number of lattice parameters we use allows us to extrapolate to the physical point. For the square of the charge radius we find left angle r{sup 2} right angle =0.440(19) fm{sup 2}, in good agreement with experiment. (orig.)

  17. Subnanosecond breakdown in high-pressure gases

    Science.gov (United States)

    Naidis, George V.; Tarasenko, Victor F.; Babaeva, Natalia Yu; Lomaev, Mikhail I.

    2018-01-01

    Pulsed discharges in high-pressure gases are of considerable interest as sources of nonequilibrium plasma for various technological applications: pollution control, pumping of laser media, plasma-assisted combustion, etc. Recently, attention has been attracted to the use of subnanosecond voltage fronts, producing diffuse discharges with radii of several millimeters. Such plasma structures, similar to pulsed glow discharges, are of special interest for applications due to quasi-uniformity of plasma parameters in relatively large gas volumes. This review presents the results of experimental and computational study of subnanosecond diffuse discharge formation. A description of generators of short high-voltage pulses with subnanosecond fronts and of discharge setups is given. Diagnostic methods for the measurement of various discharge parameters with high temporal and spatial resolution are described. Obtained experimental data on plasma properties for a wide range of governing factors are discussed. A review of various theoretical approaches used for computational study of the dynamics and structure of fast ionization waves is given; the applicability of conventional fluid streamer models for simulation of subnanosecond ionization waves is discussed. Calculated spatial-temporal profiles of plasma parameters during streamer propagation are presented. The efficiency of subnanosecond discharges for the production of reactive species is evaluated. On the basis of the comparison of simulation results and experimental data the effects of various factors (voltage rise time, polarity, etc.) on discharge characteristics are revealed. The major physical phenomena governing the properties of subnanosecond breakdown are analyzed.

  18. First-principles study of lattice dynamics, structural phase transition, and thermodynamic properties of barium titanate

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Huai-Yong; Zhao, Ying-Qin; Lu, Qing [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Zeng, Zhao-Yi [Chongqing Normal Univ. (China). College of Physics and Electronic Engineering; Chinese Academy of Engineering Physics, Mianyang (China). National Key Laboratory for Shock Wave and Detonation Physics Research; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Sichuan Univ., Chengdu (China). Key Laboratory of High Energy Density Physics and Technology of Ministry of Education

    2016-11-01

    Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO{sub 3}) are investigated by using first-principles calculations within the density functional theory (DFT). It is found that the GGA-WC exchange-correlation functional can produce better results. The imaginary frequencies that indicate structural instability are observed for the cubic, tetragonal, and orthorhombic phases of BaTiO{sub 3} and no imaginary frequencies emerge in the rhombohedral phase. By examining the partial phonon density of states (PDOSs), we find that the main contribution to the imaginary frequencies is the distortions of the perovskite cage (Ti-O). On the basis of the site-symmetry consideration and group theory, we give the comparative phonon symmetry analysis in four phases, which is useful to analyze the role of different atomic displacements in the vibrational modes of different symmetry. The calculated optical phonon frequencies at Γ point for the four phases are in good agreement with other theoretical and experimental data. The pressure-induced phase transition of BaTiO{sub 3} among four phases and the thermodynamic properties of BaTiO{sub 3} in rhombohedral phase have been investigated within the quasi-harmonic approximation (QHA). The sequence of the pressure-induced phase transition is rhombohedral → orthorhombic → tetragonal → cubic, and the corresponding transition pressure is 5.17, 5.92, 6.65 GPa, respectively. At zero pressure, the thermal expansion coefficient α{sub V}, heat capacity C{sub V}, Grueneisen parameter γ, and bulk modulus B of the rhombohedral phase BaTiO{sub 3} are estimated from 0 K to 200 K.

  19. Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

    Science.gov (United States)

    Liang, Ting; Chen, Wen-Qi; Hu, Cui-E.; Chen, Xiang-Rong; Chen, Qi-Feng

    2018-04-01

    The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.

  20. Dynamical control of matter-wave splitting using time-dependent optical lattices

    DEFF Research Database (Denmark)

    Park, Sung Jong; Andersen, Henrik Kjær; Mai, Sune

    2012-01-01

    We report on measurements of splitting Bose-Einstein condensates (BEC) by using a time-dependent optical lattice potential. First, we demonstrate the division of a BEC into a set of equally populated components by means of time-dependent control of Landau-Zener tunneling in a vertical lattice....... Finally, a combination of multiple Bragg reflections and Landau-Zener tunneling allows for the generation of macroscopic arrays of condensates with potential applications in atom optics and atom interferometry....

  1. Efficiency of rejection-free methods for dynamic Monte Carlo studies of off-lattice interacting particles

    KAUST Repository

    Guerra, Marta L.; Novotny, M. A.; Watanabe, Hiroshi; Ito, Nobuyasu

    2009-01-01

    We calculate the efficiency of a rejection-free dynamic Monte Carlo method for d -dimensional off-lattice homogeneous particles interacting through a repulsive power-law potential r-p. Theoretically we find the algorithmic efficiency in the limit of low temperatures and/or high densities is asymptotically proportional to ρ (p+2) /2 T-d/2 with the particle density ρ and the temperature T. Dynamic Monte Carlo simulations are performed in one-, two-, and three-dimensional systems with different powers p, and the results agree with the theoretical predictions. © 2009 The American Physical Society.

  2. Efficiency of rejection-free methods for dynamic Monte Carlo studies of off-lattice interacting particles

    KAUST Repository

    Guerra, Marta L.

    2009-02-23

    We calculate the efficiency of a rejection-free dynamic Monte Carlo method for d -dimensional off-lattice homogeneous particles interacting through a repulsive power-law potential r-p. Theoretically we find the algorithmic efficiency in the limit of low temperatures and/or high densities is asymptotically proportional to ρ (p+2) /2 T-d/2 with the particle density ρ and the temperature T. Dynamic Monte Carlo simulations are performed in one-, two-, and three-dimensional systems with different powers p, and the results agree with the theoretical predictions. © 2009 The American Physical Society.

  3. Soft mode characteristics of up-up-down-down spin chains: The role of exchange interactions on lattice dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Y. J. [School of Physics and Electronic Engineering, Jiangsu Second Normal University, Nanjing 210013 (China); Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Gao, Y. J.; Ge, C. N [School of Physics and Electronic Engineering, Jiangsu Second Normal University, Nanjing 210013 (China); Guo, Y. Y. [College of Electronic Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210003 (China); Yan, Z. B.; Liu, J.-M., E-mail: liujm@nju.edu.cn [Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China)

    2015-05-07

    In this work, the dynamics of a diatomic chain is investigated with ↑↑↓↓ spin order in which the dispersion relation characterizes the effect of magnetic interactions on the lattice dynamics. The optical or acoustic mode softening in the center or boundary of the Brillouin zone can be observed, indicating the transitions of ferroelectric state, antiferromagnetic state, or ferroelastic state. The coexistence of the multiferroic orders related to the ↑↑↓↓ spin order represents a type of intrinsic multiferroic with strong ferroelectric order and different microscopic mechanisms.

  4. Sound waves and dynamics of superfluid Fermi gases in optical lattices

    International Nuclear Information System (INIS)

    Zhang Aixia; Xue Jukui

    2009-01-01

    The sound waves, the stability of Bloch waves, the Bloch oscillation, and the self-trapping phenomenon in interacting two-component Fermi gases throughout the BEC-BCS crossover in one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) optical lattices are discussed in detail. Within the hydrodynamical theory and by using the perturbative and tight-binding approximation, sound speed in both weak and tight 1D, 2D, 3D optical lattices, and the criteria for occurrences of instability of Bloch waves and self-trapping of Fermi gases along the whole BEC-BCS crossover in tight 1D, 2D, 3D optical lattices are obtained analytically. The results show that the sound speed, the criteria for occurrences of instability of Bloch waves and self-trapping, and the destruction of Bloch oscillation are modified dramatically by the lattice parameters (lattice dimension and lattice strength), the atom density or atom number, and the atom interaction.

  5. Application of High Pressure in Food Processing

    Directory of Open Access Journals (Sweden)

    Herceg, Z.

    2011-01-01

    Full Text Available In high pressure processing, foods are subjected to pressures generally in the range of 100 – 800 (1200 MPa. The processing temperature during pressure treatments can be adjusted from below 0 °C to above 100 °C, with exposure times ranging from a few seconds to 20 minutes and even longer, depending on process conditions. The effects of high pressure are system volume reduction and acceleration of reactions that lead to volume reduction. The main areas of interest regarding high-pressure processing of food include: inactivation of microorganisms, modification of biopolymers, quality retention (especially in terms of flavour and colour, and changes in product functionality. Food components responsible for the nutritive value and sensory properties of food remain unaffected by high pressure. Based on the theoretical background of high-pressure processing and taking into account its advantages and limitations, this paper aims to show its possible application in food processing. The paper gives an outline of the special equipment used in highpressure processing. Typical high pressure equipment in which pressure can be generated either by direct or indirect compression are presented together with three major types of high pressure food processing: the conventional (batch system, semicontinuous and continuous systems. In addition to looking at this technology’s ability to inactivate microorganisms at room temperature, which makes it the ultimate alternative to thermal treatments, this paper also explores its application in dairy, meat, fruit and vegetable processing. Here presented are the effects of high-pressure treatment in milk and dairy processing on the inactivation of microorganisms and the modification of milk protein, which has a major impact on rennet coagulation and curd formation properties of treated milk. The possible application of this treatment in controlling cheese manufacture, ripening and safety is discussed. The opportunities

  6. Direct measurements of multi-photon induced nonlinear lattice dynamics in semiconductors via time-resolved x-ray scattering.

    Science.gov (United States)

    Williams, G Jackson; Lee, Sooheyong; Walko, Donald A; Watson, Michael A; Jo, Wonhuyk; Lee, Dong Ryeol; Landahl, Eric C

    2016-12-22

    Nonlinear optical phenomena in semiconductors present several fundamental problems in modern optics that are of great importance for the development of optoelectronic devices. In particular, the details of photo-induced lattice dynamics at early time-scales prior to carrier recombination remain poorly understood. We demonstrate the first integrated measurements of both optical and structural, material-dependent quantities while also inferring the bulk impulsive strain profile by using high spatial-resolution time-resolved x-ray scattering (TRXS) on bulk crystalline gallium arsenide. Our findings reveal distinctive laser-fluence dependent crystal lattice responses, which are not described by previous TRXS experiments or models. The initial linear expansion of the crystal upon laser excitation stagnates at a laser fluence corresponding to the saturation of the free carrier density before resuming expansion in a third regime at higher fluences where two-photon absorption becomes dominant. Our interpretations of the lattice dynamics as nonlinear optical effects are confirmed by numerical simulations and by additional measurements in an n-type semiconductor that allows higher-order nonlinear optical processes to be directly observed as modulations of x-ray diffraction lineshapes.

  7. Modeling High Pressure Micro Hollow Cathode Discharges

    National Research Council Canada - National Science Library

    Boeuf, Jean-Pierre; Pitchford, Leanne

    2004-01-01

    This report results from a contract tasking CPAT as follows: The Grantee will perform theoretical modeling of point, surface, and volume high-pressure plasmas created using Micro Hollow Cathode Discharge sources...

  8. High Pressure EVA Glove (HPEG), Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Final Frontier Design's (FFD) High Pressure EVA Glove (HPEG) is a game changing technology enabling future exploration class space missions. The high operating...

  9. High-pressure portable pneumatic drive unit.

    Science.gov (United States)

    Hete, B F; Savage, M; Batur, C; Smith, W A; Golding, L A; Nosé, Y

    1989-12-01

    The left ventricular assist device (LVAD) of the Cleveland Clinic Foundation (CCF) is a single-chamber assist pump, driven by a high-pressure pneumatic cylinder. A low-cost, portable driver that will allow cardiac care patients, with a high-pressure pneumatic ventricle assist, more freedom of movement has been developed. The compact and light-weight configuration can provide periods of 2 h of freedom from a fixed position driver and does not use exotic technology.

  10. High pressure effects on fruits and vegetables

    OpenAIRE

    Timmermans, R.A.H.; Matser, A.M.

    2016-01-01

    The chapter provides an overview on different high pressure based treatments (high pressure pasteurization, blanching, pressure-assisted thermal processing, pressure-shift freezing and thawing) available for the preservation of fruits and vegetable products and extending their shelf life. Pressure treatment can be used for product modification through pressure gelatinization of starch and pressure denaturation of proteins. Key pressure–thermal treatment effects on vitamin, enzymes, flavor, co...

  11. Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

    Science.gov (United States)

    Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki; Tsuda, Koji; Chaput, Laurent; Tanaka, Isao

    2015-11-01

    Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within a limited exploration space. Here, we report the virtual screening of a library containing 54 779 compounds. Our strategy is to search the library through Bayesian optimization using for the initial data the LTC obtained from first-principles anharmonic lattice-dynamics calculations for a set of 101 compounds. We discovered 221 materials with very low LTC. Two of them even have an electronic band gap <1 eV , which makes them exceptional candidates for thermoelectric applications. In addition to those newly discovered thermoelectric materials, the present strategy is believed to be powerful for many other applications in which the chemistry of materials is required to be optimized.

  12. High pressure behaviour of uranium dicarbide (UC{sub 2}): Ab-initio study

    Energy Technology Data Exchange (ETDEWEB)

    Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Mukherjee, D.; Joshi, K. D.; Kaushik, T. C. [Applied Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

    2016-08-28

    The structural stability of uranium dicarbide has been examined under hydrostatic compression employing evolutionary structure search algorithm implemented in the universal structure predictor: evolutionary Xtallography (USPEX) code in conjunction with ab-initio electronic band structure calculation method. The ab-initio total energy calculations involved for this purpose have been carried out within both generalized gradient approximations (GGA) and GGA + U approximations. Our calculations under GGA approximation predict the high pressure structural sequence of tetragonal → monoclinic → orthorhombic for this material with transition pressures of ∼8 GPa and 42 GPa, respectively. The same transition sequence is predicted by calculations within GGA + U also with transition pressures placed at ∼24 GPa and ∼50 GPa, respectively. Further, on the basis of comparison of zero pressure equilibrium volume and equation of state with available experimental data, we find that GGA + U approximation with U = 2.5 eV describes this material better than the simple GGA approximation. The theoretically predicted high pressure structural phase transitions are in disagreement with the only high experimental study by Dancausse et al. [J. Alloys. Compd. 191, 309 (1993)] on this compound which reports a tetragonal to hexagonal phase transition at a pressure of ∼17.6 GPa. Interestingly, during lowest enthalpy structure search using USPEX, we do not see any hexagonal phase to be closer to the predicted monoclinic phase even within 0.2 eV/f. unit. More experiments with varying carbon contents in UC{sub 2} sample are required to resolve this discrepancy. The existence of these high pressure phases predicted by static lattice calculations has been further substantiated by analyzing the elastic and lattice dynamic stability of these structures in the pressure regimes of their structural stability. Additionally, various thermo-physical quantities such as

  13. Superplasticity of Inconel 718 after processing by high-pressure sliding (HPS)

    Czech Academy of Sciences Publication Activity Database

    Takizawa, Y.; Kajita, T.; Král, Petr; Masuda, T.; Watanabe, K.; Yumoto, M.; Otagiri, Y.; Sklenička, Václav; Horita, Z.

    2017-01-01

    Roč. 682, JAN (2017), s. 603-612 ISSN 0921-5093 Institutional support: RVO:68081723 Keywords : High-pressure sliding (HPS) * Severe plastic deformation (SPD) * Ni-based superalloy * Superplasticity * Grain boundary sliding * Lattice diffusion Subject RIV: JG - Metallurgy OBOR OECD: Materials engineering Impact factor: 3.094, year: 2016

  14. High Pressure X-ray Absorption Studies on Correlated-Electron Systems

    International Nuclear Information System (INIS)

    Cornelius, Andrew L.

    2016-01-01

    This project used high pressure to alter the electron-electron and electron-lattice interactions in rare earth and actinide compounds. Knowledge of these properties is the starting points for a first-principles understanding of electronic and electronically related macroscopic properties. The research focused on a systematic study of x-ray absorption measurements on rare earth and actinide compounds.

  15. Regions of tunneling dynamics for few bosons in an optical lattice subjected to a quench of the imposed harmonic trap

    Science.gov (United States)

    Mistakidis, Simeon; Koutentakis, Georgios; Schmelcher, Peter; Theory Group of Fundamental Processes in Quantum Physics Team

    2016-05-01

    Recent experimental advances have introduced an interplay in the trapping length scales of the lattice and the harmonic confinement. This fact motivates the investigation to prepare atomic gases at certain quantum states by utilizing a composite atomic trap consisting of a lattice potential that is embedded inside an overlying harmonic trap. In the present work, we examine how frequency modulations of the overlying harmonic trap stimulate the dynamics of an 1D few-boson gas. The gas is initially prepared at a highly confined state, and the subsequent dynamics induced by a quench of the harmonic trap frequency to a lower value is examined. It is shown that a non-interacting gas always diffuses to the outer sites. In contrast the response of the interacting system is more involved and is dominated by a resonance, which is induced by the bifurcation of the low-lying eigenstates. Our study reveals that the position of the resonance depends both on the atom number and the interaction coupling, manifesting its many body nature. The corresponding mean field treatment as well as the single-band approximation have been found to be inadequate for the description of the tunneling dynamics in the interacting case. Deutsche Forschungsgemeinschaft, SFB 925 ``Light induced dynamics and control of correlated quantum systems''.

  16. Non-conservative dynamics of lattice sites near a migrating interface in a diffusional phase transformation

    International Nuclear Information System (INIS)

    Yang, T.; Gao, Y.; Wang, D.; Shi, R.P.; Chen, Z.; Nie, J.F.; Li, J.; Wang, Y.

    2017-01-01

    Migration of phase boundaries in crystalline solids eliminates one set of lattice sites and establishes another. Using a combination of phase field crystal modeling and crystallographic analysis, we present here a complete atomistic description of the migration mechanism of a high-index planar interface during a diffusional hexagon to square phase transformation. In particular we show that a terrace-step interface advances macroscopically in the form of growth ledges, while microscopically its migration occurs by opposite shearing on the terraces and a one-to-two splitting of lattice sites, giving a new class of lattice site correspondence and superabundant vacancies. In addition, a new approach capable of finding a critical nucleus with atomic resolution is developed by combining the phase field crystal energetics with the free-end nudged elastic band algorithm.

  17. Lattice dynamical study of omega phase formation in Zr-Al system

    International Nuclear Information System (INIS)

    Ghosh, P.S.; Arya, A.; Kulkarni, U.D.; Dey, G.K.

    2011-01-01

    The hexagonal ω phase occurs in the alloys in which the high temperature β phase (bcc) is stabilized with respect to the martensitic β -> ω transformation. The compositional ranges over which the ω phase can be stabilized is the characteristic of the alloy system under consideration. The formation of ordered ω (B8 2 -Zr 2 Al) phase, having space group P6 3 /mmc has been viewed in terms of a superimposition of displacive and replacive components of phase transformation. While the lattice collapse mechanism of β -> ω transformation is displacive in nature; a replacive transformation involving diffusion is required for decorating different sublattice sites by different atomic species. Although, the extent of overlap of these transformations in the formation of ordered ω phase has not been established so far; attempts have been made to explore this aspect by examining the sequential formation of several intermediate stable/metastable phases. The partial collapse of 2nd - 3rd and 5th - 6th planes along (111) direction leads to intermediate trigonal ω ' phase upto which the transformation is purely displacive in nature. A chemical ordering sets in after this step leading to B82 structure via ω'' structure. Density functional plane wave based calculations using the projector augmented wave (PAW) potentials are employed under the generalized gradient approximation to exchange and correlation to study (a) relative ground state stabilities of these phases, (b) variation of total energy as a function of displacement (z, z = 0 to 1/12) and (c) Frozen-phonon calculations for 2/3 longitudinal phonon along (111) direction. The energy-displacement curve for the B2 structure shows nearly harmonic behavior for small displacements but shows strong anharmonic behavior for large displacements making trigonal ω ' structure metastable with respect to this kind of transformations. The phonon dispersion of B2 structure exhibits imaginary frequencies along (111) making it a

  18. A study of lattice dynamics in iron-based superconductors by inelastic light scattering

    Energy Technology Data Exchange (ETDEWEB)

    Um, Youngje

    2013-12-13

    After the discovery of high temperature (high T{sub c}) superconductivity in copper oxide-based materials (cuprates) in 1986, this phenomenon was a unique property of the cuprates for more than 20 years. The origin of high T{sub c} superconductivity is still under debate. In 2008, high T{sub c} superconductivity was discovered in iron-based compounds. This discovery presents new opportunities for the development of a fundamental understanding of high T{sub c} superconductivity. Density functional calculations indicate a weak electron-phonon coupling strength in iron-based superconductors and these suggest that superconductivity is not mediated by phonons. However, experimental report of a large isotope effect of the iron atoms on the superconductivity T{sub c} suggests that phonons play an important role in iron-based superconductors. Motivated by these findings, this thesis presents a Raman scattering study of the lattice dynamics of the iron-based superconductors Fe{sub 1+y}Te{sub 1-x}Se{sub x}, LiFeAs and NaFe{sub 1-x}Co{sub x}As as a function of chemical composition and temperature. In Fe{sub 1+y}Te{sub 1-x}Se{sub x}, an unconventional linewidth broadening of the c-axis polarized Fe phonon of B{sub 1g} symmetry is found with decreasing temperature, which indicates an unusual coupling between the phonon and iron excessinduced magnetic fluctuations in this compound. In LiFeAs, the Raman scattering data provide evidence for a weak electron-phonon coupling, which is consistent with non-phonon mediated Cooper pairing in this compound. In NaFe{sub 1-x}Co{sub x}As, upon cooling two features are observed: (i) an unconventional linewidth broadening of several phonons, which is indicative of spin fluctuation-phonon coupling, and (ii) a superconductivity-induced phonon lineshape renormalization, which can not be explained by standard model calculations.

  19. Lattice dynamics and electron/phonon interactions in epitaxial transition-metal nitrides

    Science.gov (United States)

    Mei, Antonio Rodolph Bighetti

    Transition metal (TM) nitrides, due to their unique combination of remarkable physical properties and simple NaCl structure, are presently utilized in a broad range of applications and as model systems in the investigation of complex phenomena. Group-IVB nitrides TiN, ZrN, and HfN have transport properties which include superconductivity and high electrical conductivity; consequentially, they have become technologically important as electrodes and contacts in the semiconducting and superconducting industries. The Group-VB nitride VN, which exhibits enhanced ductility, is a fundamental component in superhard and tough nanostructured hard coatings. In this thesis, I investigate the lattice dynamics responsible for controlling superconductivity and electrical conductivities in Group-IVB nitrides and elasticity and structural stability of the NaCl-structure Group-VB nitride VN. Our group has already synthesized high-quality epitaxial TiN, HfN, and CeN layers on MgO(001) substrates. By irradiating the growth surface with high ion fluxes at energies below the bulk lattice-atom displacement threshold, dense epitaxial single crystal TM nitride films with extremely smooth surfaces have been grown using ultra-high vacuum magnetically-unbalanced magnetron sputter deposition. Using this approach, I completed the Group-IVB nitride series by growing epitaxial ZrN/MgO(001) films and then grew Group-VB nitride VN films epitaxially on MgO(001), MgO(011), and MgO(111). The combination of high-resolution x-ray diffraction (XRD) reciprocal lattice maps (RLMs), high-resolution cross-sectional transmission electron microscopy (HR-XTEM), and selected-area electron diffraction (SAED) show that single-crystal stoichiometric ZrN films grown at 450 °C are epitaxially oriented cube-on-cube with respect to their MgO(001) substrates, (001) ZrN||(001)MgO and [100]ZrN||[100]MgO. The layers are essentially fully relaxed with a lattice parameter of 0.4575 nm. X-ray reflectivity results reveal that

  20. Ultrafast electron, lattice and spin dynamics on rare earth metal surfaces. Investigated with linear and nonlinear optical techniques

    Energy Technology Data Exchange (ETDEWEB)

    Radu, I.E.

    2006-03-15

    This thesis presents the femtosecond laser-induced electron, lattice and spin dynamics on two representative rare-earth systems: The ferromagnetic gadolinium Gd(0001) and the paramagnetic yttrium Y(0001) metals. The employed investigation tools are the time-resolved linear reflectivity and second-harmonic generation, which provide complementary information about the bulk and surface/interface dynamics, respectively. The femtosecond laser excitation of the exchange-split surface state of Gd(0001) triggers simultaneously the coherent vibrational dynamics of the lattice and spin subsystems in the surface region at a frequency of 3 THz. The coherent optical phonon corresponds to the vibration of the topmost atomic layer against the underlying bulk along the normal direction to the surface. The coupling mechanism between phonons and magnons is attributed to the modulation of the exchange interaction J between neighbour atoms due to the coherent lattice vibration. This leads to an oscillatory motion of the magnetic moments having the same frequency as the lattice vibration. Thus these results reveal a new type of phonon-magnon coupling mediated by the modulation of the exchange interaction and not by the conventional spin-orbit interaction. Moreover, we show that coherent spin dynamics in the THz frequency domain is achievable, which is at least one order of magnitude faster than previously reported. The laser-induced (de)magnetization dynamics of the ferromagnetic Gd(0001) thin films have been studied. Upon photo-excitation, the nonlinear magneto-optics measurements performed in this work show a sudden drop in the spin polarization of the surface state by more than 50% in a <100 fs time interval. Under comparable experimental conditions, the time-resolved photoemission studies reveal a constant exchange splitting of the surface state. The ultrafast decrease of spin polarization can be explained by the quasi-elastic spin-flip scattering of the hot electrons among spin

  1. From simple to complex and backwards. Chemical reactions under very high pressure

    International Nuclear Information System (INIS)

    Bini, Roberto; Ceppatelli, Matteo; Citroni, Margherita; Schettino, Vincenzo

    2012-01-01

    Highlights: ► High pressure reactivity of several molecular systems. ► Reaction kinetics and dynamics in high density conditions. ► Key role of optical pumping and electronic excitation. ► Perspectives for the synthesis of hydrogen. - Abstract: High pressure chemical reactions of molecular systems are discussed considering the various factors that can affect the reactivity. These include steric hindrance and geometrical constraints in the confined environment of crystals at high pressure, changes of the free energy landscape with pressure, photoactivation by two-photon absorption, local and collective effects. A classification of the chemical reactions at high pressure is attempted on the basis of the prevailing factors.

  2. Lattice dynamics of aluminium, lead and thorium on modified Bhatia's model

    International Nuclear Information System (INIS)

    Bertolo, L.A.; Shukla, M.M.

    1975-01-01

    Phonon dispersion relations along the three principal symmetry directions as well as lattice heat capacities of aluminium, lead and thorium have been calculated on the basis of modified Bathia's model. The calculated results are found to show reasonable agreements with the experimental observations

  3. A new approach to the problem of dynamical quarks in numerical simulations of lattice QCD

    International Nuclear Information System (INIS)

    Luescher, M.

    1993-11-01

    Lattice QCD with an even number of degenerate quark flavours is shown to be a limit of a local bosonic field theory. The action of the bosonic theory is real and bounded from below so that standard simulation algorithms can be expected to apply. The feasibility of such calculations is discussed, but no practical tests have yet been made. (orig.)

  4. Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Wei, J. [Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072 (China); Department of Mechanical and Biomedical Engineering, City University of Hong Kong, Kowloon Tong (Hong Kong); Liu, H.J., E-mail: phlhj@whu.edu.cn [Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072 (China); Cheng, L.; Zhang, J.; Jiang, P.H.; Liang, J.H.; Fan, D.D.; Shi, J. [Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072 (China)

    2017-05-10

    Highlights: • A simple but effective Morse potential is constructed to accurately describe the interatomic interactions of CuInTe{sub 2}. • The lattice thermal conductivity of CuInTe{sub 2} predicted by MD agrees well with those measured experimentally, as well as those calculated from phonon BTE. • Introducing Cd impurity or Cu vacancy can effectively reduce the lattice thermal conductivity of CuInTe{sub 2} and thus further enhance its thermoelectric performance. - Abstract: The lattice thermal conductivity of thermoelectric material CuInTe{sub 2} is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total energy calculations. In a broad temperature range from 300 to 900 K, our simulated results agree well with those measured experimentally, as well as those obtained from phonon Boltzmann transport equation. By introducing the Cd impurity or Cu vacancy, the thermal conductivity of CuInTe{sub 2} can be effectively reduced to further enhance the thermoelectric performance of this chalcopyrite compound.

  5. Quantum measurement-induced dynamics of many-body ultracold bosonic and fermionic systems in optical lattices

    Science.gov (United States)

    Mazzucchi, Gabriel; Kozlowski, Wojciech; Caballero-Benitez, Santiago F.; Elliott, Thomas J.; Mekhov, Igor B.

    2016-02-01

    Trapping ultracold atoms in optical lattices enabled numerous breakthroughs uniting several disciplines. Coupling these systems to quantized light leads to a plethora of new phenomena and has opened up a new field of study. Here we introduce an unusual additional source of competition in a many-body strongly correlated system: We prove that quantum backaction of global measurement is able to efficiently compete with intrinsic short-range dynamics of an atomic system. The competition becomes possible due to the ability to change the spatial profile of a global measurement at a microscopic scale comparable to the lattice period without the need of single site addressing. In coherence with a general physical concept, where new competitions typically lead to new phenomena, we demonstrate nontrivial dynamical effects such as large-scale multimode oscillations, long-range entanglement, and correlated tunneling, as well as selective suppression and enhancement of dynamical processes beyond the projective limit of the quantum Zeno effect. We demonstrate both the breakup and protection of strongly interacting fermion pairs by measurement. Such a quantum optical approach introduces into many-body physics novel processes, objects, and methods of quantum engineering, including the design of many-body entangled environments for open systems.

  6. Special structures and properties of hydrogen nanowire confined in a single walled carbon nanotube at extreme high pressure

    Directory of Open Access Journals (Sweden)

    Yueyuan Xia

    2012-06-01

    Full Text Available Extensive ab initio molecular dynamics simulations indicate that hydrogen can be confined in single walled carbon nanotubes to form high density and high pressure H2 molecular lattice, which has peculiar shell and axial structures depending on the density or pressure. The band gap of the confined H2 lattice is sensitive to the pressure. Heating the system at 2000K, the H2 lattice is firstly melted to form H2 molecular liquid, and then some of the H2 molecules dissociate accompanied by drastic molecular and atomic reactions, which have essential effect on the electronic structure of the hydrogen system. The liquid hydrogen system at 2000K is found to be a particular mixed liquid, which consists of H2 molecules, H atoms, and H-H-H trimers. The dissociated H atoms and the trimers in the liquid contribute resonance electron states at the Fermi energy to change the material properties substantially. Rapidly cooling the system from 2000K to 0.01 K, the mixed liquid is frozen to form a mixed solid melt with a clear trend of band gap closure. It indicates that this solid melt may become a superconducting nanowire when it is further compressed.

  7. Dynamical mean field study of the Mott transition in the half-filled Hubbard model on a triangular lattice

    OpenAIRE

    Aryanpour, K.; Pickett, W. E.; Scalettar, R. T.

    2006-01-01

    We employ dynamical mean field theory (DMFT) with a Quantum Monte Carlo (QMC) atomic solver to investigate the finite temperature Mott transition in the Hubbard model with the nearest neighbor hopping on a triangular lattice at half-filling. We estimate the value of the critical interaction to be $U_c=12.0 \\pm 0.5$ in units of the hopping amplitude $t$ through the evolution of the magnetic moment, spectral function, internal energy and specific heat as the interaction $U$ and temperature $T$ ...

  8. High-pressure boron hydride phases

    International Nuclear Information System (INIS)

    Barbee, T.W. III; McMahan, A.K.; Klepeis, J.E.; van Schilfgaarde, M.

    1997-01-01

    The stability of boron-hydrogen compounds (boranes) under pressure is studied from a theoretical point of view using total-energy methods. We find that the molecular forms of boranes known to be stable at ambient pressure become unstable at high pressure, while structures with extended networks of bonds or metallic bonding are energetically favored at high pressures. If such structures are metastable on return to ambient pressure, they would be energetic as well as dense hydrogen storage media. An AlH 3 -like structure of BH 3 is particularly interesting in that it may be accessible by high-pressure diamond anvil experiments, and should exhibit both second-order structural and metal-insulator transitions at lower pressures. copyright 1997 The American Physical Society

  9. High pressure freon decontamination of remote equipment

    International Nuclear Information System (INIS)

    Wilson, C.E.

    1987-01-01

    A series of decontamination tests using high pressure FREON 113 was conducted in the 200 Area of the Hanford site. The intent of these tests was to evaluate the effectiveness of FREON 113 in decontamination of manipulator components, tools, and equipment items contaminated with mixed fission products. The test results indicated that high pressure FREON 113 is very effective in removing fissile material from a variety of objects and can reduce both the quantity and the volume of the radioactive waste material presently being buried

  10. Techniques in high pressure neutron scattering

    CERN Document Server

    Klotz, Stefan

    2013-01-01

    Drawing on the author's practical work from the last 20 years, Techniques in High Pressure Neutron Scattering is one of the first books to gather recent methods that allow neutron scattering well beyond 10 GPa. The author shows how neutron scattering has to be adapted to the pressure range and type of measurement.Suitable for both newcomers and experienced high pressure scientists and engineers, the book describes various solutions spanning two to three orders of magnitude in pressure that have emerged in the past three decades. Many engineering concepts are illustrated through examples of rea

  11. High pressure water jet cutting and stripping

    Science.gov (United States)

    Hoppe, David T.; Babai, Majid K.

    1991-01-01

    High pressure water cutting techniques have a wide range of applications to the American space effort. Hydroblasting techniques are commonly used during the refurbishment of the reusable solid rocket motors. The process can be controlled to strip a thermal protective ablator without incurring any damage to the painted surface underneath by using a variation of possible parameters. Hydroblasting is a technique which is easily automated. Automation removes personnel from the hostile environment of the high pressure water. Computer controlled robots can perform the same task in a fraction of the time that would be required by manual operation.

  12. High pressure water jet mining machine

    Science.gov (United States)

    Barker, Clark R.

    1981-05-05

    A high pressure water jet mining machine for the longwall mining of coal is described. The machine is generally in the shape of a plowshare and is advanced in the direction in which the coal is cut. The machine has mounted thereon a plurality of nozzle modules each containing a high pressure water jet nozzle disposed to oscillate in a particular plane. The nozzle modules are oriented to cut in vertical and horizontal planes on the leading edge of the machine and the coal so cut is cleaved off by the wedge-shaped body.

  13. Nonequilibrium self-energy functional theory. Accessing the real-time dynamics of strongly correlated fermionic lattice systems

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, Felix

    2016-07-05

    The self-energy functional theory (SFT) is extended to the nonequilibrium case and applied to the real-time dynamics of strongly correlated lattice-fermions. Exploiting the basic structure of the well established equilibrium theory the entire formalism is reformulated in the language of Keldysh-Matsubara Green's functions. To this end, a functional of general nonequilibrium self-energies is constructed which is stationary at the physical point where it moreover yields the physical grand potential of the initial thermal state. Nonperturbative approximations to the full self-energy can be constructed by reducing the original lattice problem to smaller reference systems and varying the functional on the space of the respective trial self-energies, which are parametrized by the reference system's one-particle parameters. Approximations constructed in this way can be shown to respect the macroscopic conservation laws related to the underlying symmetries of the original lattice model. Assuming thermal equilibrium, the original SFT is recovered from the extended formalism. However, in the general case, the nonequilibrium variational principle comprises functional derivatives off the physical parameter space. These can be carried out analytically to derive inherently causal conditional equations for the optimal physical parameters of the reference system and a computationally realizable propagation scheme is set up. As a benchmark for the numerical implementation the variational cluster approach is applied to the dynamics of a dimerized Hubbard model after fast ramps of its hopping parameters. Finally, the time-evolution of a homogeneous Hubbard model after sudden quenches and ramps of the interaction parameter is studied by means of a dynamical impurity approximation with a single bath site. Sharply separated by a critical interaction at which fast relaxation to a thermal final state is observed, two differing response regimes can be distinguished, where the

  14. High-pressure torsion for new hydrogen storage materials.

    Science.gov (United States)

    Edalati, Kaveh; Akiba, Etsuo; Horita, Zenji

    2018-01-01

    High-pressure torsion (HPT) is widely used as a severe plastic deformation technique to create ultrafine-grained structures with promising mechanical and functional properties. Since 2007, the method has been employed to enhance the hydrogenation kinetics in different Mg-based hydrogen storage materials. Recent studies showed that the method is effective not only for increasing the hydrogenation kinetics but also for improving the hydrogenation activity, for enhancing the air resistivity and more importantly for synthesizing new nanostructured hydrogen storage materials with high densities of lattice defects. This manuscript reviews some major findings on the impact of HPT process on the hydrogen storage performance of different titanium-based and magnesium-based materials.

  15. The high-pressure phase of CePtAl

    International Nuclear Information System (INIS)

    Heymann, Gunter; Heying, Birgit; Rodewald, Ute C.; Janka, Oliver; Univ. Oldenburg

    2017-01-01

    The intermetallic aluminum compound HP-CePtAl was synthesized by arc melting of the elements with subsequent high-pressure/high-temperature treatment at 1620 K and 10.5 GPa in a multianvil press. The compound crystallizes in the hexagonal MgZn_2-type structure (P6_3/mmc) with lattice parameters of a=552.7(1) and c=898.8(2) pm refined from powder X-ray diffraction data. With the help of single crystal investigations (wR=0.0527, 187 F"2 values, 13 variables), the proposed structure type was confirmed and the mixed Pt/Al site occupations could be refined. Magnetic susceptibility measurements showed a disappearance of the complex magnetic ordering phenomena, which are observed in NP-CePtAl.

  16. The high-pressure phase of CePtAl

    Energy Technology Data Exchange (ETDEWEB)

    Heymann, Gunter [Univ. Innsbruck (Austria). Inst. fuer Allgemeine, Anorganische und Theoretische Chemie; Heying, Birgit; Rodewald, Ute C. [Univ. Muenster (Germany). Inst. fuer Anorganische und Analytische Chemie; Janka, Oliver [Univ. Muenster (Germany). Inst. fuer Anorganische und Analytische Chemie; Univ. Oldenburg (Germany). Inst. fuer Chemie

    2017-03-01

    The intermetallic aluminum compound HP-CePtAl was synthesized by arc melting of the elements with subsequent high-pressure/high-temperature treatment at 1620 K and 10.5 GPa in a multianvil press. The compound crystallizes in the hexagonal MgZn{sub 2}-type structure (P6{sub 3}/mmc) with lattice parameters of a=552.7(1) and c=898.8(2) pm refined from powder X-ray diffraction data. With the help of single crystal investigations (wR=0.0527, 187 F{sup 2} values, 13 variables), the proposed structure type was confirmed and the mixed Pt/Al site occupations could be refined. Magnetic susceptibility measurements showed a disappearance of the complex magnetic ordering phenomena, which are observed in NP-CePtAl.

  17. High temperature and high pressure equation of state of gold

    International Nuclear Information System (INIS)

    Matsui, Masanori

    2010-01-01

    High-temperature and high-pressure equation of state (EOS) of Au has been developed using measured data from shock compression up to 240 GPa, volume thermal expansion between 100 and 1300 K and 0 GPa, and temperature dependence of bulk modulus at 0 GPa from ultrasonic measurements. The lattice thermal pressures at high temperatures have been estimated based on the Mie-Grueneisen-Debye type treatment with the Vinet isothermal EOS. The contribution of electronic thermal pressure at high temperatures, which is relatively insignificant for Au, has also been included here. The optimized EOS parameters are K' 0T = 6.0 and q = 1.6 with fixed K 0T = 167 GPa, γ 0 = 2.97, and Θ 0 = 170 K from previous investigations. We propose the present EOS to be used as a reliable pressure standard for static experiments up to 3000K and 300 GPa.

  18. Kondo lattice model: Unitary transformations, spin dynamics, strongly correlated charged modes, and vacuum instability

    OpenAIRE

    Prats, J. M.; Lopez-Aguilar, F.

    1996-01-01

    Using unitary transformations, we express the Kondo lattice Hamiltonian in terms of fermionic operators that annihilate the ground state of the interacting system and that represent the best possible approximations to the actual charged excitations. In this way, we obtain an effective Hamiltonian which, for small couplings, consists in a kinetic term for conduction electrons and holes, an RKKY-like term, and a renormalized Kondo interaction. The physical picture of the system implied by this ...

  19. The effect of high pressures on actinide metals

    International Nuclear Information System (INIS)

    Benedict, U.

    1987-01-01

    The solid state properties of the actinides are controlled by the dualism of the localized and itinerant (delocalized) configuration of the 5f electrons. This dualism allows to define two main subgroups. At ambient pressures the first subgroup, of elements with atomic number 91 to 94, is characterized by 5f electrons in an itinerant state and the second subgroup, atomic number 95 to 98, by 5f electrons in a localized state. The latter means that these electrons have well defined energy levels and do not contribute to the metallic bond. The other two subgroups consist of thorium, as a subgroup of its own because its 5f levels are practically unoccupied in the ground state configuration, and of the five heaviest elements with atomic number 99 to 103. The most remarkable effect of pressure on the actinide metals is that due to closer contact between the lattice atoms, localized 5f electrons can become itinerant, hybridise with the conduction electrons and participate in the metallic bond. In this chapter the high-pressure structural behaviour of actinide metals is reviewed. Section 3 gives an introduction into the techniques of generating and measuring pressure and of determining various physical properties of the actinides under pressure and describes a few high-pressure devices and methods. Sections 4 to 7 treat the high-pressure results for each subgroup separately. In section 8 the results of the preceding sections are brought together in a graphical representation which consists of interconnecting binary phase diagrams of neighbouring actinide metals. 155 refs.; 14 figs.; 7 tabs. (H.W.)

  20. Superconductivity in the unconventional high pressure phase bismuth-III

    Energy Technology Data Exchange (ETDEWEB)

    Semeniuk, Konstantin; Brown, Philip; Vasiljkovic, Aleksandar; Grosche, Malte [University of Cambridge (United Kingdom)

    2015-07-01

    One of the most surprising developments in high pressure research was the realisation that many elements assume very unexpected high pressure structures, described in terms of extremely large or even infinite unit cells. Elemental bismuth, which has been known to undergo a series of pressure induced structural transitions between 25 kbar and 80 kbar, is an interesting example: the intermediate pressure Bi-III phase has a complex 'host-guest' structure consisting of two incommensurate sublattices. Since the unit cell is infinitely large, the description of electronic and lattice excitations is problematic. Apart from its metallic character and the observation of superconductivity at low temperature, little is known about the electronic structure in this phase. We investigate the electrical resistivity within the metallic Bi-III phase under high hydrostatic pressure and in applied magnetic field using a piston cylinder cell. Superconductivity is observed below 7.1 K, and we extract the temperature dependence of the upper critical field, which exceeds 2 T at low temperature. The normal state resistivity exhibits an approximately linear temperature dependence. This could be attributed to strong scattering from low-lying excitations, as caused by an unusually soft phonon spectrum. The results suggest that strong coupling superconductivity arises within the host-guest structure of Bi-III out of an unusual electronic state.

  1. High Pressure Inactivation of HAV within Mussels

    Science.gov (United States)

    The potential of hepatitis A virus (HAV) to be inactivated within Mediterranean mussels (Mytilus galloprovincialis) and blue mussels (Mytilus edulis) by high pressure processing was evaluated. HAV was bioaccumulated within mussels to approximately 6-log10 PFU by exposure of mussels to HAV-contamina...

  2. Nucleation at high pressure I: Theoretical considerations.

    NARCIS (Netherlands)

    Luijten, C.C.M.; Dongen, van M.E.H.

    1999-01-01

    A theoretical approach is presented that accounts for the influence of high pressure background gases on the vapor-to-liquid nucleation process. The key idea is to treat the carrier gas pressure as a perturbation parameter that modifies the properties of the nucleating substance. Two important

  3. High pressure metrology for industrial applications

    Science.gov (United States)

    Sabuga, Wladimir; Rabault, Thierry; Wüthrich, Christian; Pražák, Dominik; Chytil, Miroslav; Brouwer, Ludwig; Ahmed, Ahmed D. S.

    2017-12-01

    To meet the needs of industries using high pressure technologies, in traceable, reliable and accurate pressure measurements, a joint research project of the five national metrology institutes and the university was carried out within the European Metrology Research Programme. In particular, finite element methods were established for stress-strain analysis of elastic and nonlinear elastic-plastic deformation, as well as of contact processes in pressure-measuring piston-cylinder assemblies, and high-pressure components at pressures above 1 GPa. New pressure measuring multipliers were developed and characterised, which allow realisation of the pressure scale up to 1.6 GPa. This characterisation is based on research including measurements of material elastic constants by the resonant ultrasound spectroscopy, hardness of materials of high pressure components, density and viscosity of pressure transmitting liquids at pressures up to 1.4 GPa and dimensional measurements on piston-cylinders. A 1.6 GPa pressure system was created for operation of the 1.6 GPa multipliers and calibration of high pressure transducers. A transfer standard for 1.5 GPa pressure range, based on pressure transducers, was built and tested. Herewith, the project developed the capability of measuring pressures up to 1.6 GPa, from which industrial users can calibrate their pressure measurement devices for accurate measurements up to 1.5 GPa.

  4. High pressure and synchrotron radiation satellite workshop

    Energy Technology Data Exchange (ETDEWEB)

    Bass, J.; Guignot, N.; Morard, G.; Mezouar, M.; Andrault, D.; Bolfan-Casanova, N.; Sturhahn, W.; Daniel, I.; Reynard, B.; Simionovici, A.; Sanchez Valle, C.; Martinez, I.; Kantor, I.; Dubrovinsky, I.; Mccammon, C.; Dubrovinskaia, N.; Kurnosiv, A.; Kuznetsov, A.; Goncharenko, I.; Loubeyre, P.; Desgreniers, S.; Weck, G.; Yoo, C.S.; Iota, V.; Park, J.; Cynn, H.; Gorelli, F.; Toulemonde, P.; Machon, D.; Merlen, A.; San Miguel, A.; Amboage, M.; Aquilanti, G.; Mathon, O.; Pascarelli, S.; Itie, J.P.; Mcmillan, P.F.; Trapananti, A.; Di Cicco, A.; Panfilis, S. de; Filipponi, A.; Kreisel, J.; Bouvier, P.; Dkhil, B.; Chaabane, B.; Rosner, H.; Koudela, D.; Schwarz, U.; Handestein, A.; Hanfland, M.; Opahle, I.; Koepernik, K.; Kuzmin, M.; Mueller, K.H.; Mydosh, J.; Richter, M.; Hejny, C.; Falconi, S.; Lundegaard, L.F.; Mcmahon, M.I; Loa, I.; Syassen, K.; Wang, X.; Roth, H.; Lorenz, T.; Farber Daniel, I.; Antonangeli Daniele, I.; Krisch, M.; Badro, J.; Fiquet, G.; Occelli, F.; Mao, W.L.; Mao, H.K.; Eng, P.; Kao, C.C.; Shu, J.F.; Hemley, R.J.; Tse, J.S.; Yao, Y.; Deen, P.P.; Paolasini, I.; Braithwaite, D.; Kernavanois, N.; Lapertot, G.; Rupprecht, K.; Leupold, O.; Ponkratz, U.; Wortmann, G.; Beraud, A.; Krisch, M.; Farber, D.; Antonangeli, D.; Aracne, C.; Zarestky, J.L.; Mcqueeney, R.; Mathon, O.; Baudelet, F.; Decremps, F.; Itie, J.P.; Nataf, I.; Pascarelli, S.; Polian, A

    2006-07-01

    The workshop is dedicated to recent advances on science at high pressure at third generation synchrotron sources. A variety of experiments using synchrotron radiation techniques including X-ray diffraction, EXAFS (extended X-ray absorption fine structure), inelastic X-ray scattering, Compton scattering and Moessbauer spectroscopy of crystalline, liquid or amorphous samples, are reported. This document gathers the abstracts of the presentations.

  5. High-pressure differential scanning microcalorimeter.

    Science.gov (United States)

    Senin, A A; Dzhavadov, L N; Potekhin, S A

    2016-03-01

    A differential scanning microcalorimeter for studying thermotropic conformational transitions of biopolymers at high pressure has been designed. The calorimeter allows taking measurements of partial heat capacity of biopolymer solutions vs. temperature at pressures up to 3000 atm. The principles of operation of the device, methods of its calibration, as well as possible applications are discussed.

  6. High-pressure oxidation of methane

    NARCIS (Netherlands)

    Hashemi, Hamid; Christensen, Jakob M.; Gersen, Sander; Levinsky, Howard; Klippenstein, Stephen J.; Glarborg, Peter

    2016-01-01

    Methane oxidation at high pressures and intermediate temperatures was investigated in a laminar flow reactor and in a rapid compression machine (RCM). The flow-reactor experiments were conducted at 700–900 K and 100 bar for fuel-air equivalence ratios (Φ) ranging from 0.06 to 19.7, all highly

  7. Study of ceramics sintering under high pressures

    International Nuclear Information System (INIS)

    Kunrath Neto, A.O.

    1990-01-01

    A systematic study was made on high pressure sintering of ceramics in order to obtain materials with controlled microstructure, which are not accessible by conventional methods. Some aspects with particular interest were: to achieve very low porosity, with fine grains; to produce dispersed metastable and denser phases which can act as toughening agents; the study of new possibilities for toughening enhancement. (author)

  8. High Pressure Physics at Brigham Young University

    Science.gov (United States)

    Decker, Daniel

    2000-09-01

    I will discuss the high pressure research of Drs. J. Dean Barnett, Daniel L. Decker and Howard B. Vanfleet of the department of Physics and Astronomy at Brigham Young University and their many graduate students. I will begin by giving a brief history of the beginning of high pressure research at Brigham Young University when H. Tracy Hall came to the University from General Elecrtric Labs. and then follow the work as it progressed from high pressure x-ray diffraction experiments, melting curve measurements under pressure to pressure effects on tracer diffusion and Mossbauer effect spectra. This will be followed by showing the development of pressure calibration techniques from the Decker equation of state of NaCl to the ruby fluorescence spectroscopy and a short discussion of using a liquid cell for hydrostatic measurements and temperature control for precision high pressure measurements. Then I will conclude with a description of thermoelectric measuremnts, critical phenomena at the magnetic Curie point, and the tricritical point of BaTiO_3.

  9. High pressure synthesis of bismuth disulfide

    DEFF Research Database (Denmark)

    Søndergaard-Pedersen, Simone; Nielsen, Morten Bormann; Bremholm, Martin

    In this research the BiS2 compound was synthesized by a high pressure and high temperature method using a multi-anvil large volume press and the structure was solved by single crystal diffraction. The structure contains Bi atoms in distorted square-based pyramidal coordination to five surrounding...

  10. Analysis of high-pressure safety valves

    NARCIS (Netherlands)

    Beune, A.

    2009-01-01

    In presently used safety valve sizing standards the gas discharge capacity is based on a nozzle flow derived from ideal gas theory. At high pressures or low temperatures real gas effects can no longer be neglected, so the discharge coefficient corrected for flow losses cannot be assumed constant

  11. High pressure studies of planetary matter

    International Nuclear Information System (INIS)

    Ross, M.

    1989-06-01

    Those materials which are of greatest interest to the physics of the deep planetary interiors are Fe, H 2 , He and the Ices. These are sufficiently diverse and intensively studied to offer an overview of present day high pressure research. 13 refs., 1 fig

  12. High pressure and synchrotron radiation satellite workshop

    International Nuclear Information System (INIS)

    Bass, J.; Guignot, N.; Morard, G.; Mezouar, M.; Andrault, D.; Bolfan-Casanova, N.; Sturhahn, W.; Daniel, I.; Reynard, B.; Simionovici, A.; Sanchez Valle, C.; Martinez, I.; Kantor, I.; Dubrovinsky, I.; Mccammon, C.; Dubrovinskaia, N.; Kurnosiv, A.; Kuznetsov, A.; Goncharenko, I.; Loubeyre, P.; Desgreniers, S.; Weck, G.; Yoo, C.S.; Iota, V.; Park, J.; Cynn, H.; Gorelli, F.; Toulemonde, P.; Machon, D.; Merlen, A.; San Miguel, A.; Amboage, M.; Aquilanti, G.; Mathon, O.; Pascarelli, S.; Itie, J.P.; Mcmillan, P.F.; Trapananti, A.; Di Cicco, A.; Panfilis, S. de; Filipponi, A.; Kreisel, J.; Bouvier, P.; Dkhil, B.; Chaabane, B.; Rosner, H.; Koudela, D.; Schwarz, U.; Handestein, A.; Hanfland, M.; Opahle, I.; Koepernik, K.; Kuzmin, M.; Mueller, K.H.; Mydosh, J.; Richter, M.; Hejny, C.; Falconi, S.; Lundegaard, L.F.; Mcmahon, M.I; Loa, I.; Syassen, K.; Wang, X.; Roth, H.; Lorenz, T.; Farber Daniel, I.; Antonangeli Daniele, I.; Krisch, M.; Badro, J.; Fiquet, G.; Occelli, F.; Mao, W.L.; Mao, H.K.; Eng, P.; Kao, C.C.; Shu, J.F.; Hemley, R.J.; Tse, J.S.; Yao, Y.; Deen, P.P.; Paolasini, I.; Braithwaite, D.; Kernavanois, N.; Lapertot, G.; Rupprecht, K.; Leupold, O.; Ponkratz, U.; Wortmann, G.; Beraud, A.; Krisch, M.; Farber, D.; Antonangeli, D.; Aracne, C.; Zarestky, J.L.; Mcqueeney, R.; Mathon, O.; Baudelet, F.; Decremps, F.; Itie, J.P.; Nataf, I.; Pascarelli, S.; Polian, A.

    2006-01-01

    The workshop is dedicated to recent advances on science at high pressure at third generation synchrotron sources. A variety of experiments using synchrotron radiation techniques including X-ray diffraction, EXAFS (extended X-ray absorption fine structure), inelastic X-ray scattering, Compton scattering and Moessbauer spectroscopy of crystalline, liquid or amorphous samples, are reported. This document gathers the abstracts of the presentations

  13. Advanced Diagnostics for High Pressure Spray Combustion.

    Energy Technology Data Exchange (ETDEWEB)

    Skeen, Scott A.; Manin, Julien Luc; Pickett, Lyle M.

    2014-06-01

    The development of accurate predictive engine simulations requires experimental data to both inform and validate the models, but very limited information is presently available about the chemical structure of high pressure spray flames under engine- relevant conditions. Probing such flames for chemical information using non- intrusive optical methods or intrusive sampling techniques, however, is challenging because of the physical and optical harshness of the environment. This work details two new diagnostics that have been developed and deployed to obtain quantitative species concentrations and soot volume fractions from a high-pressure combusting spray. A high-speed, high-pressure sampling system was developed to extract gaseous species (including soot precursor species) from within the flame for offline analysis by time-of-flight mass spectrometry. A high-speed multi-wavelength optical extinction diagnostic was also developed to quantify transient and quasi-steady soot processes. High-pressure sampling and offline characterization of gas-phase species formed following the pre-burn event was accomplished as well as characterization of gas-phase species present in the lift-off region of a high-pressure n-dodecane spray flame. For the initial samples discussed in this work several species were identified, including polycyclic aromatic hydrocarbons (PAH); however, quantitative mole fractions were not determined. Nevertheless, the diagnostic developed here does have this capability. Quantitative, time-resolved measurements of soot extinction were also accomplished and the novel use of multiple incident wavelengths proved valuable toward characterizing changes in soot optical properties within different regions of the spray flame.

  14. A dynamic mesh refinement technique for Lattice Boltzmann simulations on octree-like grids

    KAUST Repository

    Neumann, Philipp; Neckel, Tobias

    2012-01-01

    computations in two and three dimensions. An extension to dynamically changing grids and a spatially adaptive approach to fluctuating hydrodynamics, allowing for the thermalisation of the fluid in particular regions of interest, is proposed. Both dynamic

  15. Lattice-Boltzmann Method with Dynamic Grid Refinement for Simulating Particle Deposition on a Single Fibre

    Directory of Open Access Journals (Sweden)

    Helmut Schomburg

    2013-03-01

    Full Text Available In this work a numerical approach to predict the deposition behaviour of nano-scale particles on the surface of a single fibre by resolving the resulting dendrite-like particle structures in detail is presented. The gas flow simulation is carried out by a two-dimensional Lattice-Boltzmann method, which is coupled with a Lagrangian approach for the particle motion. To decrease calculation time and system requirements the Lattice-Boltzmann model is extended to allow for local grid refinement. Because of the a priori unknown location of deposition, the simulation procedure starts on a coarse mesh which is then locally refined in a fully adaptive way in regions of accumulated particles. After each deposition the fluid flow is recalculated in order to resolve the coupling of the flow with the growing particle structures correctly. For the purpose of avoiding unphysical blocking of flow by growing particle dendrites the Lattice-Boltzmann method is extended to permeable cells in these regions using the Brinkmann equation. This extended deposition model is compared to simpler approaches, where the deposit has no retroaction on the flow or is treated as a solid structure. It is clear that the permeable model is most realistic and allows considering the particle deposition on a fibre as two-dimensional problem. Comprehensive simulations were conducted for analysing the importance of different parameters, i.e. free-stream velocity and particle diameter on the deposit structure. The results of this sensitivity analysis agree qualitatively well with former published numerical and experimental results. Finally the structure of the particle deposit was quantitatively characterised by using a modified fractal dimension.

  16. Tunneling dynamics of superfluid Fermi gases in an accelerating optical lattice

    International Nuclear Information System (INIS)

    Tie Lu; Xue Jukui

    2010-01-01

    The nonlinear Landau-Zener tunneling and the nonlinear Rabi oscillations of superfluid Fermi gases between Bloch bands in an accelerating optical lattice are discussed. Within the hydrodynamic theory and a two-level model, the tunneling probability of superfluid Fermi gases between Bloch bands is obtained. We find that, as the system crosses from the Bose-Einstein condensation (BEC) side to the BCS side, the tunneling rate is closely related to the particle density: when the density is smaller (larger) than a critical value, the tunneling rate at unitarity is larger (smaller) than that in the BEC limit. This is well explained in terms of an effective interaction and an effective potential. Furthermore, the nonlinear Rabi oscillations of superfluid Fermi gases between the bands are discussed by imposing a periodic modulation on the level bias and the strength of the lattice. Analytical expressions of the critical density for suppressing or enhancing the Rabi oscillations are obtained. It is shown that, as the system crosses from the BEC side to the BCS side, the critical density strongly depends on the modulation parameters (i.e., the modulation amplitude and the modulation frequency). For a fixed density, a high-frequency or low-frequency modulation can suppress or enhance the Rabi oscillations both at unitarity and in the BEC limit. For an intermediate modulation frequency, the Rabi oscillations are chaotic along the entire BEC-BCS crossover, especially, on the BCS side. Interestingly, we find that the modulation of the lattice strength only with an intermediate modulation frequency has significant effect on the Rabi oscillations both in the BEC limit and at unitarity; that is, an intermediate-frequency modulation can enhance the Rabi oscillations, especially on the BCS side.

  17. Coupled map lattice (CML) approach to power reactor dynamics (I) - preservation of normality

    International Nuclear Information System (INIS)

    Konno, H.

    1996-01-01

    An application of coupled map lattice (CML) model for simulating power fluctuations in nuclear power reactors is presented. (1) Preservation of Gaussianity in the point model is studied in a chaotic force driven Langevin equation in conjunction with the Gaussian-white noise driven Langevin equation. (2) Preservation of Guassianity is also studied in the space-dependent model with the use of a CML model near the onset of the Hopf bifurcation point. It is shown that the spatial dimensionality decreases as the maximum eigenvalue of the system increases. The result is consistent with the observation of neutron fluctuation in a BWR. (author)

  18. Lattice dynamics and central-mode phenomena in the dielectric response of ferroelectrics and related materials

    Czech Academy of Sciences Publication Activity Database

    Buixaderas, Elena; Kamba, Stanislav; Petzelt, Jan

    2004-01-01

    Roč. 308, - (2004), s. 131-192 ISSN 0015-0193 R&D Projects: GA ČR GA202/01/0612; GA AV ČR IAA1010213; GA MŠk OC 525.20 Institutional research plan: CEZ:AV0Z1010914 Keywords : phonons in crystal lattice * commensurate-incommensurate transitions * dielectric properties of solids and liquids * ferroelectricity and antiferroelectricity * niobates * tantantalates * PZT ceramics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.517, year: 2004

  19. Magnetic and Superconducting Materials at High Pressures

    Energy Technology Data Exchange (ETDEWEB)

    Struzhkin, Viktor V. [Carnegie Inst. of Washington, Washington, DC (United States)

    2015-03-24

    The work concentrates on few important tasks in enabling techniques for search of superconducting compressed hydrogen compounds and pure hydrogen, investigation of mechanisms of high-Tc superconductivity, and exploring new superconducting materials. Along that route we performed several challenging tasks, including discovery of new forms of polyhydrides of alkali metal Na at very high pressures. These experiments help us to establish the experimental environment that will provide important information on the high-pressure properties of hydrogen-rich compounds. Our recent progress in RIXS measurements opens a whole field of strongly correlated 3d materials. We have developed a systematic approach to measure major electronic parameters, like Hubbard energy U, and charge transfer energy Δ, as function of pressure. This technique will enable also RIXS studies of magnetic excitations in iridates and other 5d materials at the L edge, which attract a lot of interest recently. We have developed new magnetic sensing technique based on optically detected magnetic resonance from NV centers in diamond. The technique can be applied to study superconductivity in high-TC materials, to search for magnetic transitions in strongly correlated and itinerant magnetic materials under pressure. Summary of Project Activities; development of high-pressure experimentation platform for exploration of new potential superconductors, metal polyhydrides (including newly discovered alkali metal polyhydrides), and already known superconductors at the limit of static high-pressure techniques; investigation of special classes of superconducting compounds (high-Tc superconductors, new superconducting materials), that may provide new fundamental knowledge and may prove important for application as high-temperature/high-critical parameter superconductors; investigation of the pressure dependence of superconductivity and magnetic/phase transformations in 3d transition metal compounds, including

  20. Inspection technology for high pressure pipes

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jae H.; Lee, Jae C.; Eum, Heung S.; Choi, Yu R.; Moon, Soon S.; Jang, Jong H

    2000-02-01

    Various kinds of defects are likely to be occurred in the welds of high pressure pipes in nuclear power plants. Considering the recent accident of Zuruga nuclear power plant in Japan, reasonable policy is strongly requested for the high pressure pipe integrity. In this study, we developed the technologies to inspect pipe welds automatically. After development of scanning robot prototype in the first research year, we developed and implemented the algorithm of automatic tracking of the scanning robot along the weld line of the pipes. We use laser slit beam on weld area and capture the image using digital camera. Through processing of the captures image, we finally determine the weld line automatically. In addition, we investigated a new technology on micro systems for developing micro scanning robotic inspection of the pipe welds. The technology developed in this study is being transferred to the industry. (author)

  1. Radioresistance increase in polymers at high pressures

    International Nuclear Information System (INIS)

    Milinchuk, V.; Kirjukhin, V.; Klinshpont, E.

    1977-01-01

    The effect was studied of very high pressures ranging within 100 and 2,700 MPa on the radioresistance of polytetrafluoroethylene, polypropylene and polyethylene in gamma irradiation. For experiments industrial polymers in the shape of blocks, films and fibres were used. It is shown that in easily breakable polymers, such as polytetrafluoroethylene and polypropylene 1.3 to 2 times less free radicals are formed as a result of gamma irradiation and a pressure of 150 MPa than at normal pressure. The considerably reduced radiation-chemical formation of radicals and the destruction suppression by cross-linking in polymers is the evidence of the polymer radioresistance in irradiation at high pressures. (J.B.)

  2. High-pressure oxidation of methane

    DEFF Research Database (Denmark)

    Hashemi, Hamid; Christensen, Jakob Munkholt; Gersen, Sander

    2016-01-01

    Methane oxidation at high pressures and intermediate temperatures was investigated in a laminar flow reactor and in a rapid compression machine (RCM). The flow-reactor experiments were conducted at 700–900 K and 100 bar for fuel-air equivalence ratios (Φ) ranging from 0.06 to 19.7, all highly...... diluted in nitrogen. It was found that under the investigated conditions, the onset temperature for methane oxidation ranged from 723 K under reducing conditions to 750 K under stoichiometric and oxidizing conditions. The RCM experiments were carried out at pressures of 15–80 bar and temperatures of 800......–1250 K under stoichiometric and fuel-lean (Φ=0.5) conditions. Ignition delays, in the range of 1–100 ms, decreased monotonically with increasing pressure and temperature. A chemical kinetic model for high-pressure methane oxidation was established, with particular emphasis on the peroxide chemistry...

  3. High pressure photoinduced ring opening of benzene

    International Nuclear Information System (INIS)

    Ciabini, Lucia; Santoro, Mario; Bini, Roberto; Schettino, Vincenzo

    2002-01-01

    The chemical transformation of crystalline benzene into an amorphous solid (a-C:H) was induced at high pressure by employing laser light of suitable wavelengths. The reaction was forced to occur at 16 GPa, well below the pressure value (23 GPa) where the reaction normally occurs. Different laser sources were used to tune the pumping wavelength into the red wing of the first excited singlet state S 1 ( 1 B 2u ) absorption edge. Here the benzene ring is distorted, presenting a greater flexibility which makes the molecule unstable at high pressure. The selective pumping of the S 1 level, in addition to structural considerations, was of paramount importance to clarify the mechanism of the reaction

  4. Foaming Glass Using High Pressure Sintering

    DEFF Research Database (Denmark)

    Østergaard, Martin Bonderup; Petersen, Rasmus Rosenlund; König, Jakob

    Foam glass is a high added value product which contributes to waste recycling and energy efficiency through heat insulation. The foaming can be initiated by a chemical or physical process. Chemical foaming with aid of a foaming agent is the dominant industrial process. Physical foaming has two...... to expand. After heat-treatment foam glass can be obtained with porosities of 80–90 %. In this study we conduct physical foaming of cathode ray tube (CRT) panel glass by sintering under high pressure (5-25 MPa) using helium, nitrogen, or argon at 640 °C (~108 Pa s). Reheating a sample in a heating...... variations. One way is by saturation of glass melts with gas. The other involves sintering of powdered glass under a high gas pressure resulting in glass pellets with high pressure bubbles entrapped. Reheating the glass pellets above the glass transition temperature under ambient pressure allows the bubbles...

  5. High pressure injection injuries: an overview.

    Science.gov (United States)

    Fialkov, J A; Freiberg, A

    1991-01-01

    Injuries resulting from the use of high pressure injectors and spray guns are relatively rare; however, the potential tissue damage caused by the injury as well as the extent of the injury itself may go unrecognized by the primary physician. The purpose of this paper is to inform the emergency physician of the nature and standard management of this type of injury. A basic understanding of the pathophysiology of the high pressure injection injury (HPII) is essential in avoiding the mistakes in management that have been reported in the literature. The emergency management of the HPII includes: evaluation and immobilization, tetanus and antimicrobial prophylaxis, supportive and resuscitative measures, analgesia, and minimizing the time to definitive surgical treatment.

  6. Stress concentration effects in high pressure components

    International Nuclear Information System (INIS)

    Aller, J.E.

    1990-01-01

    This paper examines the stress concentration effects of sideholes in thick walled, high pressure cylinders. It has been shown that the theoretical stress concentration factor at the intersection of a small crossbore in a closed end, thick walled cylinder varies between 3.0 and 4.0. Tests have shown that this effect can be greatly reduced in practice by carefully radiusing the bore intersection and autofrettaging the cylinder. It has also been shown that the minimum stress concentration factor occurs when the main bore and sidehole or crossbore have the same diameter, and the radius of the intersection is approximately equal to the sidehole radius. When the bore and sidehole intersection angle decreases from 90 degrees, the stress concentration factor increases significantly. Knowledge of these fundamental relationships can be used in maintaining, as well ad designing, high pressure equipment

  7. High-pressure torsion of hafnium

    International Nuclear Information System (INIS)

    Edalati, Kaveh; Horita, Zenji; Mine, Yoji

    2010-01-01

    Pure Hf (99.99%) is processed by high-pressure torsion (HPT) under pressures of 4 and 30 GPa to form an ultrafine-grained structure with a gain size of ∼180 nm. X-ray diffraction analysis shows that, unlike Ti and Zr, no ω phase formation is detected after HPT processing even under a pressure of 30 GPa. A hydride formation is detected after straining at the pressure of 4 GPa. The hydride phase decomposes either by application of a higher pressure as 30 GPa or by unloading for prolong time after HPT processing. Microhardness, tensile and bending tests show that a high hardness (360 Hv) and an appreciable ductility (8%) as well as high tensile and bending strength (1.15 and 2.75 GPa, respectively) are achieved following the high-pressure torsion.

  8. Hydrogen - High pressure production and storage

    International Nuclear Information System (INIS)

    Lauretta, J.R

    2005-01-01

    The development of simple, safe and more and more efficient technologies for the production and the storage of hydrogen is necessary condition for the transition towards the economy of hydrogen.In this work the hydrogen production studies experimentally to high pressure by electrolysis of alkaline solutions without the intervention of compressing systems and its direct storage in safe containers.The made tests show that the process of electrolysis to high pressure is feasible and has better yield than to low pressure, and that is possible to solve the operation problems, with relatively simple technology.The preliminary studies and tests indicate that the system container that studied is immune to the outbreak and can have forms and very different sizes, nevertheless, to reach or to surpass the efficiency of storage of the conventional systems the investments necessary will be due to make to be able to produce aluminum alloy tubes of high resistance

  9. Raman spectroscopy of triolein under high pressures

    Science.gov (United States)

    Tefelski, D. B.; Jastrzębski, C.; Wierzbicki, M.; Siegoczyński, R. M.; Rostocki, A. J.; Wieja, K.; Kościesza, R.

    2010-03-01

    This article presents results of the high pressure Raman spectroscopy of triolein. Triolein, a triacylglyceride (TAG) of oleic acid, is an unsaturated fat, present in natural oils such as olive oil. As a basic food component and an energy storage molecule, it has considerable importance for food and fuel industries. To generate pressure in the experiment, we used a high-pressure cylindrical chamber with sapphire windows, presented in (R.M. Siegoczyński, R. Kościesza, D.B. Tefelski, and A. Kos, Molecular collapse - modification of the liquid structure induced by pressure in oleic acid, High Press. Res. 29 (2009), pp. 61-66). Pressure up to 750 MPa was applied. A Raman spectrometer in "macro"-configuration was employed. Raman spectroscopy provides information on changes of vibrational modes related to structural changes of triolein under pressure. Interesting changes in the triglyceride C‒H stretching region at 2650-3100 cm-1 were observed under high-pressures. Changes were also observed in the ester carbonyl (C˭ O) stretching region 1700-1780 cm-1 and the C‒C stretching region at 1050-1150 cm-1. The overall luminescence of the sample decreased under pressure, making it possible to set longer spectrum acquisition time and obtain more details of the spectrum. The registered changes suggest that the high-pressure solid phase of triolein is organized as β-polymorphic, as was reported in (C. Akita, T. Kawaguchi, and F. Kaneko, Structural study on polymorphism of cis-unsaturated triacylglycerol: Triolein, J. Phys. Chem. B 110 (2006), pp. 4346-4353; E. Da Silva and D. Rousseau, Molecular order and thermodynamics of the solid-liquid transition in triglycerides via Raman spectroscopy, Phys. Chem. Chem. Phys. 10 (2008), pp. 4606-4613) (with temperature-induced phase transitions). The research has shown that Raman spectroscopy in TAGs under pressure reveals useful information about its structural changes.

  10. High Pressure Multicomponent Adsorption in Porous Media

    DEFF Research Database (Denmark)

    Shapiro, Alexander; Stenby, Erling Halfdan

    1999-01-01

    We analyse adsorption of a multicomponent mixture at high pressure on the basis of the potential theory of adsorption. The adsorbate is considered as a segregated mixture in the external field produced by a solid adsorbent. we derive an analytical equation for the thickness of a multicomponent fi...... close to a dew point. This equation (asymptotic adsorption equation, AAE) is a first order approximation with regard to the distance from a phase envelope....

  11. High pressure neutron powder diffraction at LANSCE

    International Nuclear Information System (INIS)

    Von Dreele, R.B.

    1994-01-01

    By making use of the recently developed ''Paris-Edinburgh'' high pressure cell, the author has successfully performed neutron powder experiments to 10GPa at ambient temperature. Results for the structural compression of the high Tc 1223-Hg superconductor to 9.2 GPa, the compression and possible hydrogen bond formation in brucite, Mg(OD) 2 , to 9.3 GPa, and the molecular reorientation in nitromethane to 5.5 GPa will be presented

  12. High-pressure mechanical instability in rocks.

    Science.gov (United States)

    Byerlee, J D; Brace, W F

    1969-05-09

    At a confining pressure of a few kilobars, deformation of many sedimentary rocks, altered mafic rocks, porous volcanic rocks, and sand is ductile, in that instabilities leading to audible elastic shocks are absent. At pressures of 7 to 10 kilobars, however, unstable faulting and stick-slip in certain of these rocks was observed. This high pressure-low temperature instability might be responsible for earthquakes in deeply buried sedimentary or volcanic sequences.

  13. observed by high pressure NMR and NQR

    Indian Academy of Sciences (India)

    Akogun, Hyogo 678-1297, Japan. ∗. Email: kohara@sci.himeji tech.ac.jp. Abstract. NMR and NQR studies on two interesting systems (URu2Si2, CeTIn5) were performed under high pressure. (1) URu2Si2: In the pressure range 3.0 to 8.3 kbar, we have observed new 29Si. NMR signals arising from the antiferromagnetic ...

  14. Path Dependency of High Pressure Phase Transformations

    Science.gov (United States)

    Cerreta, Ellen

    2017-06-01

    At high pressures titanium and zirconium are known to undergo a phase transformation from the hexagonal close packed (HCP), alpha-phase to the simple-hexagonal, omega-phase. Under conditions of shock loading, the high-pressure omega-phase can be retained upon release. It has been shown that temperature, peak shock stress, and texture can influence the transformation. Moreover, under these same loading conditions, plastic processes of slip and twinning are also affected by similar differences in the loading path. To understand this path dependency, in-situ velocimetry measurements along with post-mortem metallographic and neutron diffraction characterization of soft recovered specimens have been utilized to qualitatively understand the kinetics of transformation, quantify volume fraction of retained omega-phase and characterize the shocked alpha and omega-phases. Together the work described here can be utilized to map the non-equilibrium phase diagram for these metals and lend insight into the partitioning of plastic processes between phases during high pressure transformation. In collaboration with: Frank Addesssio, Curt Bronkhorst, Donald Brown, David Jones, Turab Lookman, Benjamin Morrow, Carl Trujillo, Los Alamos National Lab.; Juan Pablo Escobedo-Diaz, University of New South Wales; Paulo Rigg, Washington State University.

  15. Raman study of opal at high pressure

    Science.gov (United States)

    Farfan, G.; Wang, S.; Mao, W. L.

    2011-12-01

    More commonly known for their beauty and lore as gemstones, opals are also intriguing geological materials which may have potential for materials science applications. Opal lacks a definite crystalline structure, and is composed of an amorphous packing of hydrated silica (SiO2) spheroids, which provides us with a unique nano-scaled mineraloid with properties unlike those of other amorphous materials like glass. Opals from different localities were studied at high pressure using a diamond anvil cell to apply pressure and Raman spectroscopy to look at changes in bonding as pressure was increased. We first tested different samples from Virgin Valley, NV, Spencer, ID, Juniper Ridge, OR, and Australia, which contain varying amounts of water at ambient conditions, using Raman spectroscopy to determine if they were opal-CT (semicrystalline cristobalite-trydimite volcanic origin) or opal-A (amorphous sedimentary origin). We then used x-ray diffraction and Raman spectroscopy in a diamond anvil cell to see how their bonding and structure changed under compression and to determine what effect water content had on their high pressure behavior. Comparison of our results on opal to other high pressure studies of amorphous materials like glass has implications from a geological and materials science standpoint.

  16. Lattice dynamics and substrate-dependent transport properties of (In, Yb)-doped CoSb3 skutterudite thin films

    KAUST Repository

    Sarath Kumar, S. R.

    2011-10-24

    Lattice dynamics, low-temperature electrical transport, and high-temperature thermoelectric properties of (In, Yb)-doped CoSb3thin films on different substrates are reported. Pulsed laser deposition under optimized conditions yielded single-phase polycrystalline skutterudite films. Raman spectroscopy studies suggested that In and Yb dopants occupy the cage sites in the skutterudite lattice. Low-temperature electrical transport studies revealed the n-type semiconducting nature of the films with extrinsic and intrinsic conduction mechanisms, in sharp contrast to the degenerate nature reported for identical bulk samples. Calculations yielded a direct bandgap close to 50 meV with no evidence of an indirect gap. The carrier concentration of the films was identical to that reported for the bulk and increased with temperature beyond 250 K. The higher resistivity exhibited is attributed to the enhanced grain boundary scattering in films with a high concentration of grains. The maximum power factor of ∼0.68 W m−1 K−1 obtained at 660 K for the film on glass is found to be nearly four times smaller compared to that reported for the bulk. The observed difference in the power factors of the films on different substrates is explained on the basis of the diffusion of oxygen from the substrates and the formation of highly conducting CoSb2 phase upon the oxidation of CoSb3.

  17. On the absence of pentaquark states from dynamics in strongly coupled lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Anjos, Petrus Henrique Ribeiro dos [Universidade Federal de Goias (UFG), Goiania, GO (Brazil); Veiga, Paulo Afonso Faria da; O' Carroll, Michael [Universidade de Sao Paulo (USP), SP (Brazil); Francisco Neto, Antonio [Universidade Federal de Ouro Preto (UFOP), MG (Brazil)

    2011-07-01

    Full text: We consider an imaginary time functional integral formulation of a two-flavor, 3 + 1 lattice QCD model with Wilson's action and in the strong coupling regime (with a small hopping parameter, {kappa}0, and a much smaller plaquette coupling, {beta} = 1/g{sub 0}{sup 2}, so that the quarks and glueballs are heavy). The model has local SU(3){sub c} gauge and global SU(2){sub f} flavor symmetries, and incorporates the corresponding part of the eightfold way particles: baryons (mesons) of asymptotic mass -3ln{kappa}(-2 ln {kappa}). We search for pentaquark states as meson-baryon bound states in the energy-momentum spectrum of the model, using a lattice Bethe-Salpeter equation. This equation is solved within a ladder approximation, given by the lowest nonvanishing order in {kappa} and {beta} of the Bethe-Salpeter kernel. It includes order 2 contributions with a q-barq exchange potential together with a contribution that is a local-in-space, energy-dependent potential. The attractive or repulsive nature of the exchange interaction depends on the spin of the meson-baryon states. The Bethe-Salpeter equation presents integrable singularities, forcing the couplings to be above a threshold value for the meson and the baryon to bind in a pentaquark. We analyzed all the total isospin sectors, I = 1/2/3/2/ 5/2, for the system. For all I, the net attraction resulting from the two sources of interaction is not strong enough for the meson and the baryon to bind. Thus, within our approximation, these pentaquark states are not present up to near the free meson-baryon energy threshold of - 5 ln{kappa}. This result is to be contrasted with the spinless case for which our method detects meson-baryon bound states, as well as for Yukawa effective baryon and meson field models. A physical interpretation of our results emerges from an approximate correspondence between meson-baryon bound states and negative energy states of a one-particle lattice Schroedinger Hamiltonian

  18. Computer code for the atomistic simulation of lattice defects and dynamics

    International Nuclear Information System (INIS)

    Schiffgens, J.O.; Graves, N.J.; Oster, C.A.

    1980-04-01

    This document has been prepared to satisfy the need for a detailed, up-to-date description of a computer code that can be used to simulate phenomena on an atomistic level. COMENT was written in FORTRAN IV and COMPASS (CDC assembly language) to solve the classical equations of motion for a large number of atoms interacting according to a given force law, and to perform the desired ancillary analysis of the resulting data. COMENT is a dual-purpose intended to describe static defect configurations as well as the detailed motion of atoms in a crystal lattice. It can be used to simulate the effect of temperature, impurities, and pre-existing defects on radiation-induced defect production mechanisms, defect migration, and defect stability

  19. Computer code for the atomistic simulation of lattice defects and dynamics. [COMENT code

    Energy Technology Data Exchange (ETDEWEB)

    Schiffgens, J.O.; Graves, N.J.; Oster, C.A.

    1980-04-01

    This document has been prepared to satisfy the need for a detailed, up-to-date description of a computer code that can be used to simulate phenomena on an atomistic level. COMENT was written in FORTRAN IV and COMPASS (CDC assembly language) to solve the classical equations of motion for a large number of atoms interacting according to a given force law, and to perform the desired ancillary analysis of the resulting data. COMENT is a dual-purpose intended to describe static defect configurations as well as the detailed motion of atoms in a crystal lattice. It can be used to simulate the effect of temperature, impurities, and pre-existing defects on radiation-induced defect production mechanisms, defect migration, and defect stability.

  20. Thermodynamic Lattice Study for Preconformal Dynamics in Strongly Flavored Gauge Theory

    International Nuclear Information System (INIS)

    Miura, Kohtaroh

    2013-01-01

    By using the lattice Monte-Carlo simulation, we investigate the finite temperature chiral phase transition in color SU(3) gauge theories with various species of fundamental fermions, and discuss the signals of the (pre-)conformality at large N f (number of flavors) via their comparisons. With increasing N f , we confirm stronger fermion screening which results from a larger fermion multiplicity. We investigate a finite T step-scaling which is attributed to the uniqueness of the critical temperature (T c ) at each N f , then the vanishing step-scaling signals the emergence of the conformality around N* f ∼ 10−12. Further, motivated by the recent functional renormalization group analyses, we examine the N f dependence of T c , whose vanishing behavior indicates that the conformal phase sets in around N* f ∼ 9 − 10.

  1. Determination of liquid viscosity at high pressure by DLS

    International Nuclear Information System (INIS)

    Fukui, K; Asakuma, Y; Maeda, K

    2010-01-01

    The movement of particles with a size smaller than few microns is governed by random Brownian motion. This motion causes the fluid to flow around the particles. The force acting upon Brownian particles as well as their velocities are measured by using the dynamic light scattering (DLS) technique. It provides the relationship between fluid shear stress and shear rate over the Brownian particle and determines the viscosity properties of the fluid. In this study, we propose a new rheometer which is widely applicable to fluid viscosity measurements at both normal and high pressure levels for Newtonian and non- Newtonian fluids.

  2. Effect of high pressure on mesophilic lactic fermentation streptococci

    Energy Technology Data Exchange (ETDEWEB)

    Reps, A; Kuzmicka, M; Wisniewska, K [Chair of Food Biotechnology, University of Warmia and Mazury, ul. Heweliusza 1, 10-724 Olsztyn (Poland)], E-mail: arnold.reps@uwm.edu.pl

    2008-07-15

    The research concerned the effect of high pressure on mesophilic lactic fermentation streptococci, present in two cheese-making commercial inocula produced by Christian-Hansen. Water solutions of inocula were pressurized at 50-800 MPa, at room temperature, for 30-120 min. Pressurization at 50-100 MPa slightly increased or reduced the number of lactic streptococci, depending on the inoculum and pressurization time. Pressurization at 200 MPa caused a reduction in the number of streptococci by over 99.9%, whereas the pressure of 400 MPa and above almost completely inactivated streptococci. Pressurization also reduced the dynamics of microorganism growth and acidification, to the degree depending on the pressure.

  3. Lattice calculation of heavy-light decay constants with two flavors of dynamical quarks

    International Nuclear Information System (INIS)

    Bernard, C.; Datta, S.; DeGrand, T.; DeTar, C.; Gottlieb, Steven; Heller, Urs M.; McNeile, C.; Orginos, K.; Sugar, R.; Toussaint, D.

    2002-01-01

    We present results for f B , f B s , f D , f D s and their ratios in the presence of two flavors of light sea quarks (N f =2). We use Wilson light valence quarks and Wilson and static heavy valence quarks; the sea quarks are simulated with staggered fermions. Additional quenched simulations with nonperturbatively improved clover fermions allow us to improve our control of the continuum extrapolation. For our central values the masses of the sea quarks are not extrapolated to the physical u, d masses; that is, the central values are ''partially quenched.'' A calculation using 'fat-link clover' valence fermions is also discussed but is not included in our final results. We find, for example, f B =190(7)( -17 +24 )( -2 +11 )( -0 +8 ) MeV, f B s /f B =1.16(1)(2)(2)( -0 +4 ), f D s =241(5)( -26 +27 )( -4 +9 )( -0 +5 ) MeV, and f B /f D s =0.79(2)( -4 +5 )(3)( -0 +5 ), where in each case the first error is statistical and the remaining three are systematic: the error within the partially quenched N f =2 approximation, the error due to the missing strange sea quark and to partial quenching, and an estimate of the effects of chiral logarithms at small quark mass. The last error, though quite significant in decay constant ratios, appears to be smaller than has been recently suggested by Kronfeld and Ryan, and Yamada. We emphasize, however, that as in other lattice computations to date, the lattice u,d quark masses are not very light and chiral log effects may not be fully under control

  4. Non-equilibrium lattice dynamics of one-dimensional In chains on Si(111 upon ultrafast optical excitation

    Directory of Open Access Journals (Sweden)

    T. Frigge

    2018-03-01

    Full Text Available The photoinduced structural dynamics of the atomic wire system on the Si(111-In surface has been studied by ultrafast electron diffraction in reflection geometry. Upon intense fs-laser excitation, this system can be driven in around 1 ps from the insulating (8×2 reconstructed low temperature phase to a metastable metallic (4×1 reconstructed high temperature phase. Subsequent to the structural transition, the surface heats up on a 6 times slower timescale as determined from a transient Debye-Waller analysis of the diffraction spots. From a comparison with the structural response of the high temperature (4×1 phase, we conclude that electron-phonon coupling is responsible for the slow energy transfer from the excited electron system to the lattice. The significant difference in timescales is evidence that the photoinduced structural transition is non-thermally driven.

  5. Dynamics and elastic interactions of the discrete multi-dark soliton solutions for the Kaup-Newell lattice equation

    Science.gov (United States)

    Liu, Nan; Wen, Xiao-Yong

    2018-03-01

    Under consideration in this paper is the Kaup-Newell (KN) lattice equation which is an integrable discretization of the KN equation. Infinitely, many conservation laws and discrete N-fold Darboux transformation (DT) for this system are constructed and established based on its Lax representation. Via the resulting N-fold DT, the discrete multi-dark soliton solutions in terms of determinants are derived from non-vanishing background. Propagation and elastic interaction structures of such solitons are shown graphically. Overtaking interaction phenomena between/among the two, three and four solitons are discussed. Numerical simulations are used to explore their dynamical behaviors of such multi-dark solitons. Numerical results show that their evolutions are stable against a small noise. Results in this paper might be helpful for understanding the propagation of nonlinear Alfvén waves in plasmas.

  6. Dynamic behaviour of Bose-Einstein condensates in optical lattices with two- and three-body interactions

    International Nuclear Information System (INIS)

    Chen Yan; Chen Yong; Zhang Kezhi

    2009-01-01

    We study the dynamic behaviour of Bose-Einstein condensates with two- and three-atom interactions in optical lattices with analytical and numerical methods. It is found that the steady-state relative population displays tuning-fork bifurcation when the system parameters are changed to certain critical values. In particular, the existence of the three-body interaction not only transforms the bifurcation point of the system but also greatly affects the macroscopic quantum self-trapping behaviours associated with the critically stable steady-state solution. In addition, we investigated the influence of the initial conditions, three-body interaction, and the energy bias on the macroscopic quantum self-trapping. Finally, by applying the periodic modulation on the energy bias, we observed that the relative population oscillation exhibits a process from order to chaos, via a series of period-doubling bifurcations.

  7. A Molecular Dynamics Study of the Epitaxial Growth of Metallic Nanoclusters Softly Deposited on Substrates with Very Different Lattice Parameter

    International Nuclear Information System (INIS)

    Jimenez-Saez, J C; Perez-MartIn, A M C; Jimenez-RodrIguez, J J

    2007-01-01

    The soft deposition of Cu and Au clusters on Au(001) and Cu(001) surfaces respectively is studied by constant-temperature molecular-dynamics simulations. The initial shape of the nanoclusters is icosahedral or truncated octahedral (Wulff type). Their number of atoms ranges between 12 and 1289 atoms. Bombardment energy is of the order of a few meV/atom. The atomic interactions are mimicked by a many-body potential based on the tightbinding model. The effect of the temperature as activation to get the complete epitaxy is analysed. We have found that Cu clusters manage to align their {002} planes with the substrate by increasing the temperature. However, there is not epitaxial growth in any case since the lattice becomes bcc or important stacking faults are generated. For Au clusters, the alignment of these planes is practically independent of the temperature

  8. Electronic structure and lattice dynamics of CaPd3B studied by first-principles methods

    International Nuclear Information System (INIS)

    Music, Denis; Ahuja, Rajeev; Schneider, Jochen M.

    2006-01-01

    Using first-principles methods, we have studied the electronic structure and lattice dynamics of CaPd 3 B and compared them to isostructural MgNi 3 C. CaPd 3 B possesses less electronic states at the Fermi level, but more phonon modes at low frequencies, than MgNi 3 C. According to the phonon density of states, low frequency acoustic modes are dominated by Pd states, corresponding to Ni in MgNi 3 C. Furthermore, these Pd modes show soft phonons, which may be significant for second-order phase transitions. Based on the comparison to MgNi 3 C, we suggest that the properties of these two compounds may be similar

  9. Lattice dynamics and vibration modes frequencies for substitutional impurities in InP, GaP and ZnS

    International Nuclear Information System (INIS)

    Vandevyver, Michel; Plumelle, Pierre.

    1977-01-01

    The model used is a rigid-ion model with an effective ionic charge including general interactions for nearest and next nearest neighbours and long range Coulomb interactions. It provides a good fit with available neutron data and with infrared absorption results for InP. In this model, no hypothesis is made a priori on the interatomic forces and the eleven parameters given by the model are used. A mathematical model which employs a Green's function technique in the mass defect and the nearest neighbour force constant defect approximation is used to calculate the lattice dynamics of the imperfect crystal. The frequencies of the local modes, the gap modes and the band modes, are given for isolated substitutional impurities. The same calculation is achieved for GaP and ZnS and the results are compared with infrared data [fr

  10. Lattice dynamics of {alpha} boron and of boron carbide; Proprietes vibrationnelles du bore {alpha} et du carbure de bore

    Energy Technology Data Exchange (ETDEWEB)

    Vast, N

    1999-07-01

    The atomic structure and the lattice dynamics of {alpha} boron and of B{sub 4}C boron carbide have been studied by Density Functional Theory (D.F.T.) and Density Functional Perturbation Theory (D.F.P.T.). The bulk moduli of the unit-cell and of the icosahedron have been investigated, and the equation of state at zero temperature has been determined. In {alpha} boron, Raman diffusion and infrared absorption have been studied under pressure, and the theoretical and experimental Grueneisen coefficients have been compared. In boron carbide, inspection of the theoretical and experimental vibrational spectra has led to the determination of the atomic structure of B{sub 4}C. Finally, the effects of isotopic disorder have been modeled by an exact method beyond the mean-field approximation, and the effects onto the Raman lines has been investigated. The method has been applied to isotopic alloys of diamond and germanium. (author)

  11. Magneto-structural coupling and harmonic lattice dynamics in CaFe2As2 probed by Moessbauer spectroscopy

    International Nuclear Information System (INIS)

    Li Zhiwei; Ma Xiaoming; Pang Hua; Li Fashen

    2011-01-01

    In this paper we present a detailed Moessbauer spectroscopy study of the structural and magnetic properties of the undoped parent compound CaFe 2 As 2 single crystal. By fitting the temperature dependence of the hyperfine magnetic field we show that the magneto-structural phase transition is clearly first order in nature and we also deduce the compressibility of our sample to be 1.67 x 10 -2 GPa -1 . Within Landau's theory of phase transition, we further argue that the observed phase transition may stem from the strong magneto-structural coupling effect. The temperature dependence of the Lamb-Moessbauer factor shows that the paramagnetic phase and the antiferromagnetic phase exhibit similar lattice dynamics in high-frequency modes with very close Debye temperatures, Θ D ∼ 270 K.

  12. Energy Systems High-Pressure Test Laboratory | Energy Systems Integration

    Science.gov (United States)

    Facility | NREL Energy Systems High-Pressure Test Laboratory Energy Systems High-Pressure Test Laboratory In the Energy Systems Integration Facility's High-Pressure Test Laboratory, researchers can safely test high-pressure hydrogen components. Photo of researchers running an experiment with a hydrogen fuel

  13. 7 CFR 58.219 - High pressure pumps and lines.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 3 2010-01-01 2010-01-01 false High pressure pumps and lines. 58.219 Section 58.219....219 High pressure pumps and lines. High pressure lines may be cleaned-in-place and shall be of such construction that dead ends, valves and the high pressure pumps can be disassembled for hand cleaning. The high...

  14. EXPERIMENTAL TESTS OF VANADIUM STRENGTH MODELS AT HIGH PRESSURES AND STRAIN RATES

    Energy Technology Data Exchange (ETDEWEB)

    Park, H; Barton, N R; Becker, R C; Bernier, J V; Cavallo, R M; Lorenz, K T; Pollaine, S M; Remington, B A; Rudd, R E

    2010-03-02

    Experimental results showing significant reductions from classical in the Rayleigh-Taylor (RT) instability growth rate due to high pressure material strength or effective lattice viscosity in metal foils are presented. On the Omega Laser in the Laboratory for Laser Energetics, University of Rochester, target samples of polycrystalline vanadium are compressed and accelerated quasi-isentropically at {approx}1 Mbar pressures, while maintaining the samples in the solid-state. Comparison of the results with constitutive models for solid state strength under these conditions show that the measured RT growth is substantially lower than predictions using existing models that work well at low pressures and long time scales. High pressure, high strain rate data can be explained by the enhanced strength due to a phonon drag mechanism, creating a high effective lattice viscosity.

  15. Thermoelectric properties of high pressure synthesized lithium and calcium double-filled CoSb3

    Directory of Open Access Journals (Sweden)

    Xiaohui Li

    2017-01-01

    Full Text Available Lithium and calcium are inefficient filling elements of CoSb3 at ambient pressure, but show nice filling behavior under high pressure. In this work, we synthesized Li/Ca double-filled CoSb3 with high pressure synthesis method. The products show the skutterudite structure of Im3¯ symmetry. Thermoelectric properties were effectively enhanced through Li and Ca co-filling. For the optimal Li0.08Ca0.18Co4Sb12 sample, the power factor maintains a relatively high value over the whole measurement temperature range and peaks at 4700μWm−1K−2, meanwhile the lattice thermal conductivity is greatly suppressed, leading to a maximal ZT of 1.18 at 700 K. Current work demonstrates high pressure synthesis as an effective method to produce multiple elemental filled CoSb3 skutterudites.

  16. Lattice QCD

    International Nuclear Information System (INIS)

    Hasenfratz, P.

    1983-01-01

    The author presents a general introduction to lattice gauge theories and discusses non-perturbative methods in the gauge sector. He then shows how the lattice works in obtaining the string tension in SU(2). Lattice QCD at finite physical temperature is discussed. Universality tests in SU(2) lattice QCD are presented. SU(3) pure gauge theory is briefly dealt with. Finally, fermions on the lattice are considered. (Auth.)

  17. High-pressure powder x-ray diffraction experiments on Zn at low temperature

    CERN Document Server

    Takemura, K; Fujihisa, H; Kikegawa, T

    2002-01-01

    High-pressure powder x-ray diffraction experiments have been performed on Zn with a He-pressure medium at low temperature. When the sample was compressed in the He medium at low temperature, large nonhydrostaticity developed, yielding erroneous lattice parameters. On the other hand, when the pressure was changed at high temperatures, good hydrostaticity was maintained. No anomaly in the volume dependence of the c/a axial ratio has been found.

  18. HIGH PRESSURE COAL COMBUSTON KINETICS PROJECT

    Energy Technology Data Exchange (ETDEWEB)

    Stefano Orsino

    2005-03-30

    As part of the U.S. Department of Energy (DoE) initiative to improve the efficiency of coal-fired power plants and reduce the pollution generated by these facilities, DOE has funded the High-Pressure Coal Combustion Kinetics (HPCCK) Projects. A series of laboratory experiments were conducted on selected pulverized coals at elevated pressures with the specific goals to provide new data for pressurized coal combustion that will help extend to high pressure and validate models for burnout, pollutant formation, and generate samples of solid combustion products for analyses to fill crucial gaps in knowledge of char morphology and fly ash formation. Two series of high-pressure coal combustion experiments were performed using SRI's pressurized radiant coal flow reactor. The first series of tests characterized the near burner flame zone (NBFZ). Three coals were tested, two high volatile bituminous (Pittsburgh No.8 and Illinois No.6), and one sub-bituminous (Powder River Basin), at pressures of 1, 2, and 3 MPa (10, 20, and 30 atm). The second series of experiments, which covered high-pressure burnout (HPBO) conditions, utilized a range of substantially longer combustion residence times to produce char burnout levels from 50% to 100%. The same three coals were tested at 1, 2, and 3 MPa, as well as at 0.2 MPa. Tests were also conducted on Pittsburgh No.8 coal in CO2 entrainment gas at 0.2, 1, and 2 MPa to begin establishing a database of experiments relevant to carbon sequestration techniques. The HPBO test series included use of an impactor-type particle sampler to measure the particle size distribution of fly ash produced under complete burnout conditions. The collected data have been interpreted with the help of CFD and detailed kinetics simulation to extend and validate devolatilization, char combustion and pollutant model at elevated pressure. A global NOX production sub-model has been proposed. The submodel reproduces the performance of the detailed chemical

  19. High-pressure oxidation of ethane

    DEFF Research Database (Denmark)

    Hashemi, Hamid; G. Jacobsen, Jon; Rasmussen, Christian T.

    2017-01-01

    Ethane oxidation at intermediate temperatures and high pressures has been investigated in both a laminar flow reactor and a rapid compression machine (RCM). The flow-reactor measurements at 600–900 K and 20–100 bar showed an onset temperature for oxidation of ethane between 700 and 825 K, depending...... on pressure, stoichiometry, and residence time. Measured ignition delay times in the RCM at pressures of 10–80 bar and temperatures of 900–1025 K decreased with increasing pressure and/or temperature. A detailed chemical kinetic model was developed with particular attention to the peroxide chemistry. Rate...

  20. Ferroelectric and magnetic properties in high-pressure synthesized BiFeO3 compound

    International Nuclear Information System (INIS)

    Zhai, L.; Shi, Y.G.; Gao, J.L.; Tang, S.L.; Du, Y.W.

    2011-01-01

    Highlights: → A high-density polycrystalline BiFeO 3 compound was synthesized by high-pressure annealing method. → The sample showed weak ferromagnetic at room temperature, which could be attributed to the lattice distortion induced by the high-pressure annealing. → Irregular domains were observed on the surface of the sample by piezoresponse force microscopy, and a typical hysteresis loop was obtained. - Abstract: High-density polycrystalline BiFeO 3 compound was synthesized by high-pressure annealing. Measurements of crystal structure, magnetic, and ferroelectric properties were made on the sample. It was found that the sample was almost single phase with a distorted R3c structure. The results of the X-ray photoelectron spectra demonstrate that the oxidation state of Fe in the sample is Fe 3+ . The room-temperature field dependence of magnetization for BiFeO 3 exhibits a hysteretic behavior. The observed weak ferromagnetism could be ascribed to the lattice distortion induced by the high-pressure annealing. In addition, the local ferroelectric performance of the sample was studied by piezoresponse force microscopy.

  1. Polar lattice vibrations and phase transition dynamics in Pb(Zr.sub.1-x./sub.Ti.sub.x./sub.)O.sub.3./sub..

    Czech Academy of Sciences Publication Activity Database

    Buixaderas, Elena; Nuzhnyy, Dmitry; Petzelt, Jan; Jin, L.; Damjanović, D.

    2011-01-01

    Roč. 84, č. 18 (2011), 184302/1-184302/12 ISSN 1098-0121 R&D Projects: GA ČR GAP204/10/0616 Institutional research plan: CEZ:AV0Z10100520 Keywords : phonons * lattice dynamics * PZT * IR spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.691, year: 2011

  2. Anomalous anisotropic compression behavior of superconducting CrAs under high pressure

    Science.gov (United States)

    Yu, Zhenhai; Wu, Wei; Hu, Qingyang; Zhao, Jinggeng; Li, Chunyu; Yang, Ke; Cheng, Jinguang; Luo, Jianlin; Wang, Lin; Mao, Ho-kwang

    2015-01-01

    CrAs was observed to possess the bulk superconductivity under high-pressure conditions. To understand the superconducting mechanism and explore the correlation between the structure and superconductivity, the high-pressure structural evolution of CrAs was investigated using the angle-dispersive X-ray diffraction (XRD) method. The structure of CrAs remains stable up to 1.8 GPa, whereas the lattice parameters exhibit anomalous compression behaviors. With increasing pressure, the lattice parameters a and c both demonstrate a nonmonotonic change, and the lattice parameter b undergoes a rapid contraction at ∼0.18−0.35 GPa, which suggests that a pressure-induced isostructural phase transition occurs in CrAs. Above the phase transition pressure, the axial compressibilities of CrAs present remarkable anisotropy. A schematic band model was used to address the anomalous compression behavior of CrAs. The present results shed light on the structural and related electronic responses to high pressure, which play a key role toward understanding the superconductivity of CrAs. PMID:26627230

  3. Study of the Dynamics of a Condensing Bubble Using Lattice Boltzmann Method

    Directory of Open Access Journals (Sweden)

    Shahnawaz Ahmed

    2015-06-01

    Full Text Available Mesoscopic lattice Boltzmann method (LBM is used to discretize the governing equations for a steam bubble inside a tube filled with water. The bubbles are kept at higher temperature compared to its boiling point while the liquid is kept subcooled. Heat transfer is allowed to take place between the two phases by virtue of which the bubble will condense. Three separate probability distribution functions are used in LBM to handle continuity, momentum and energy equations separately. The interface is considered to be diffused within a narrow zone and it has been modeled using convective Cahn-Hillard equation. Combined diffused interface-LBM framework is adapted accordingly to handle complex interface separating two phases having high density ratio. Developed model is validated with respect to established correlations for instantaneous equivalent radius of a spherical condensing bubble. Numerical snapshots of the simulation depict that the bubble volume decreases faster for higher degree of superheat. The degrees of superheat are varied over a wide range to note its effect on bubble shape and size. Effect of initial volume of the bubble on the condensation rate is also studied. It has been observed that for a fixed degree of superheat, the condensation rate is not exactly proportional to its volume. Due to the variation in interfacial configuration for different sized bubbles, condensation rate changes drastically. Influence of gravity on the rate of condensation is also studied using the developed methodology.

  4. Computer code for the atomistic simulation of lattice defects and dynamics

    International Nuclear Information System (INIS)

    Schiffgens, J.O.; Graves, N.J.; Oster, C.A.

    1980-04-01

    The computer code COMENT used to simulate the effect of temperature, impurities, and pre-existing defects on radiation-induced defect production mechanisms, defect properties, defect migration, and defect stability. This report documents Version IV of COMENT (models, methods, and implementation) and defines current code options. Version IV of COMENT generates only face-centered-cubic (fcc) crystal lattices. However, an effort was made to structure COMENT to allow addition of new options with a minimum of change in the existing version of the code. This document describes the calling program and thirty-two user-defined subroutines. Fourteen subroutines (ALOYORD, DASPKA, DFCT, DSLOAN, DSLOIN, EXPAND, POT1, POT2, POT3, POT4, POT5, POT6, POT7, and THRMAL) are associated with the selection of program options; only a few of these are used in any given analysis. Seven of the other subroutines (CRYSTL, IEAF, INCBOX, LABLE, MINILAT, SPEFORS, and SQUEZ are used to establish a variety of arrays and conditions required for each analysis; most of them are used once in a given calculation. The remaining eleven subroutines (DAMP, DIRECT, IDDEF, NEAF, INBIN, FILBIN, FTBIN, PAC3, UNPAC3, PACF, and UNPACF) are used many times in each calculation; the last eight of these are used many times in each time step during the integration and, therefore, are written in COMPASS (CDC assembly language). The COMPASS subroutines are described in sufficient detail to permit easy conversion to some other assembly language or to FORTRAN

  5. Strain engineered pyrochlore at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Rittman, Dylan R.; Turner, Katlyn M.; Park, Sulgiye; Fuentes, Antonio F.; Park, Changyong; Ewing, Rodney C.; Mao, Wendy L.

    2017-05-22

    Strain engineering is a promising method for next-generation materials processing techniques. Here, we use mechanical milling and annealing followed by compression in diamond anvil cell to tailor the intrinsic and extrinsic strain in pyrochlore, Dy2Ti2O7 and Dy2Zr2O7. Raman spectroscopy, X-ray pair distribution function analysis, and X-ray diffraction were used to characterize atomic order over short-, medium-, and long-range spatial scales, respectively, under ambient conditions. Raman spectroscopy and X-ray diffraction were further employed to interrogate the material in situ at high pressure. High-pressure behavior is found to depend on the species and concentration of defects in the sample at ambient conditions. Overall, we show that defects can be engineered to lower the phase transformation onset pressure by ~50% in the ordered pyrochlore Dy2Zr2O7, and lower the phase transformation completion pressure by ~20% in the disordered pyrochlore Dy2Zr2O7. These improvements are achieved without significantly sacrificing mechanical integrity, as characterized by bulk modulus.

  6. Sounding experiments of high pressure gas discharge

    International Nuclear Information System (INIS)

    Biele, Joachim K.

    1998-01-01

    A high pressure discharge experiment (200 MPa, 5·10 21 molecules/cm 3 , 3000 K) has been set up to study electrically induced shock waves. The apparatus consists of the combustion chamber (4.2 cm 3 ) to produce high pressure gas by burning solid propellant grains to fill the electrical pump chamber (2.5 cm 3 ) containing an insulated coaxial electrode. Electrical pump energy up to 7.8 kJ at 10 kV, which is roughly three times of the gas energy in the pump chamber, was delivered by a capacitor bank. From the current-voltage relationship the discharge develops at rapidly decreasing voltage. Pressure at the combustion chamber indicating significant underpressure as well as overpressure peaks is followed by an increase of static pressure level. These data are not yet completely understood. However, Lorentz forces are believed to generate pinching with subsequent pinch heating, resulting in fast pressure variations to be propagated as rarefaction and shock waves, respectively. Utilizing pure axisymmetric electrode initiation rather than often used exploding wire technology in the pump chamber, repeatable experiments were achieved

  7. High Pressure and Temperature Effects in Polymers

    Science.gov (United States)

    Bucknall, David; Arrighi, Valeria; Johnston, Kim; Condie, Iain

    Elastomers are widely exploited as the basis for seals in gas and fluid pipelines. The underlying behaviour of these elastomer at the high pressure, elevated temperatures they experience in operation is poorly understood. Consequently, the duty cycle of these materials is often deliberately limited to a few hours, and in order to prevent failure, production is stopped in order to change the seals in critical joints. The result is significant time lost due to bringing down production to change the seals as well as knock on financial costs. In order to address the fundamental nature of the elastomers at their intended operating conditions, we are studying the gas permeation behaviour of hydrogenated natural butyl rubber (HNBR) and fluorinated elastomers (FKM) at a high pressure and elevated temperature. We have developed a pressure system that permits gas permeation studies at gas pressures of up to 5000 psi and operating temperatures up to 150° C. In this paper, we will discuss the nature of the permeation behaviour at these extreme operating conditions, and how this relates to the changes in the polymer structure. We will also discuss the use of graphene-polymer thin layer coatings to modify the gas permeation behaviour of the elastomers.

  8. Effects of iron on the lattice thermal conductivity of Earth's deep mantle and implications for mantle dynamics.

    Science.gov (United States)

    Hsieh, Wen-Pin; Deschamps, Frédéric; Okuchi, Takuo; Lin, Jung-Fu

    2018-04-17

    Iron may critically influence the physical properties and thermochemical structures of Earth's lower mantle. Its effects on thermal conductivity, with possible consequences on heat transfer and mantle dynamics, however, remain largely unknown. We measured the lattice thermal conductivity of lower-mantle ferropericlase to 120 GPa using the ultrafast optical pump-probe technique in a diamond anvil cell. The thermal conductivity of ferropericlase with 56% iron significantly drops by a factor of 1.8 across the spin transition around 53 GPa, while that with 8-10% iron increases monotonically with pressure, causing an enhanced iron substitution effect in the low-spin state. Combined with bridgmanite data, modeling of our results provides a self-consistent radial profile of lower-mantle thermal conductivity, which is dominated by pressure, temperature, and iron effects, and shows a twofold increase from top to bottom of the lower mantle. Such increase in thermal conductivity may delay the cooling of the core, while its decrease with iron content may enhance the dynamics of large low shear-wave velocity provinces. Our findings further show that, if hot and strongly enriched in iron, the seismic ultralow velocity zones have exceptionally low conductivity, thus delaying their cooling.

  9. Renormalisation constants of quark bilinears in lattice QCD with four dynamical Wilson quarks

    NARCIS (Netherlands)

    Blossier, B.; Brinet, M.; Carrasco, N.; Dimopoulos, P.; Du, X.; Frezzotti, R.; Gimenez, V.; Herdoiza, G.; Jansen, K.; Lubicz, V.; Palao, D.; Pallante, E.; Pene, O.; Petrov, K.; Reker, S.; Rossi, G. C.; Sanfilippo, F.; Scorzato, L.; Simula, S.; Urbach, C.

    2011-01-01

    We present preliminary results of the non-perturbative computation of the RI-MOM renormalisation constants in a mass-independent scheme for the action with Iwasaki glue and four dynamical Wilson quarks employed by ETMC. Our project requires dedicated gauge ensembles with four degenerate sea quark

  10. Local-field correction in the lattice dynamics of b.b.c. transition metals

    International Nuclear Information System (INIS)

    Onwuagba, B.N.

    1984-01-01

    It is shown that the off-diagonal components of the inverse dielectric matrix which determine the local-field correction associated with s-d interactions, make contributions to the dynamical matrix for phonon dispersion in the body-centred cubic transition metals V, Nb and Ta which tend to cancel the Born-Mayer contribution, just as the diagonal components of the inverse dielectric matrix tend to cancel or screen the long-range (Coulombic) contribution. Numerical calculations show that the cancellation of the Born-Mayer contribution to the dynamical matrix by the local-field correction is such that the effective short-range interatomic potential turns out to be attractive rather than repulsive in these metals and accounts for some peculiar shapes of the major soft modes observed in these metals

  11. The high-pressure behavior of bloedite

    DEFF Research Database (Denmark)

    Comodi, Paola; Nazzareni, Sabrina; Balic Zunic, Tonci

    2014-01-01

    High-pressure single-crystal synchrotron X‑ray diffraction was carried out on a single crystal of bloedite [Na2Mg(SO4)24H2O] compressed in a diamond-anvil cell. The volume-pressure data, collected up to 11.2 GPa, were fitted by a second- and a third-order Birch-Murnaghan equation of state (EOS....... Pressure decreases significantly the distortion of Na coordination. Up to 10 GPa, the donor-acceptor oxygen distances decrease significantly and the difference between the two water molecules decreases with an increase in the strengths of hydrogen bonds. At the same time, the bond lengths from Na and Mg...... to O atoms of the water molecules decrease faster than other bonds to these cations suggesting that there is a coupling between the Na-Ow and Mg-Ow bond strengths and the “hydrogen transfer” to acceptor O atoms....

  12. Superconductivity from magnetic elements under high pressure

    International Nuclear Information System (INIS)

    Shimizu, Katsuya; Amaya, Kiichi; Suzuki, Naoshi; Onuki, Yoshichika

    2006-01-01

    Can we expect the appearance of superconductivity from magnetic elements? In general, superconductivity occurs in nonmagnetic metal at low temperature and magnetic impurities destroy superconductivity; magnetism and superconductivity are as incompatible as oil and water. Here, we present our experimental example of superconducting elements, iron and oxygen. They are magnetic at ambient pressure, however, they become nonmagnetic under high pressure, then superconductor at low temperature. What is the driving force of the superconductivity? Our understanding in the early stages was a simple scenario that the superconductive state was obtained as a consequence of an emergence of the nonmagnetic states. In both cases, we may consider another scenario for the appearance of superconductivity; the magnetic fluctuation mechanism in the same way as unconventional superconductors

  13. Urea and deuterium mixtures at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Donnelly, M., E-mail: m.donnelly-2@sms.ed.ac.uk; Husband, R. J.; Frantzana, A. D.; Loveday, J. S. [Centre for Science at Extreme Conditions and School of Physics and Astronomy, The University of Edinburgh, Erskine Williamson Building, Peter Guthrie Tait Road, The King’s Buildings, Edinburgh EH9 3FD (United Kingdom); Bull, C. L. [ISIS, Rutherford Appleton Laboratory, Oxford Harwell, Didcot OX11 0QX (United Kingdom); Klotz, S. [IMPMC, CNRS UMR 7590, Université P and M Curie, 4 Place Jussieu, 75252 Paris (France)

    2015-03-28

    Urea, like many network forming compounds, has long been known to form inclusion (guest-host) compounds. Unlike other network formers like water, urea is not known to form such inclusion compounds with simple molecules like hydrogen. Such compounds if they existed would be of interest both for the fundamental insight they provide into molecular bonding and as potential gas storage systems. Urea has been proposed as a potential hydrogen storage material [T. A. Strobel et al., Chem. Phys. Lett. 478, 97 (2009)]. Here, we report the results of high-pressure neutron diffraction studies of urea and D{sub 2} mixtures that indicate no inclusion compound forms up to 3.7 GPa.

  14. Sizing of high-pressure restriction orifices

    International Nuclear Information System (INIS)

    Casado Flores, E.

    1995-01-01

    Constant up-grading of power plants sometimes requires the modification of components which form part of suppliers' packages. In order to protect technology they have developed, however, the suppliers do not supply their calculation criteria. In order to reduce the costs of such improvements, and so as to be able to undertake the modification without having to rely on the original supplier, this paper describes the basic criteria applicable to the study of high-pressure restriction orifices, which can be considered to be representative of the components in question. The restriction orifices discussed are: - Insert - Multiplates in series with one perforation in each plate - Multiplates in series with several perforations in each plate For each type, an explanation of their sizing is given, together with the equations relating the corresponding flow and pressure drop. (Author)

  15. Recent developments in high pressure water technology

    International Nuclear Information System (INIS)

    Johnson, N.A.; Johnson, T.

    1992-01-01

    High Pressure Water Jetting has advanced rapidly in the last decade to a point where the field is splitting into specialised areas. This has left the end user or client in the dark as to whether water jetting will work and if so what equipment is best suited to their particular application. The aim of this paper is to give an overview of:-1. The way water is delivered to the surface and the parameters which control the concentration of energy available on impact. 2. The factors governing application driven selection of equipment. 3. The effects to technical advances in pumps and delivery systems on equipment selection with reference to their to their application to concrete removal and nuclear decontamination. (Author)

  16. SrWO4 at high pressures

    International Nuclear Information System (INIS)

    Grzechnik, A.; Crichton, W.A.; Hanfland, M.

    2005-01-01

    Room-temperature high-pressure behaviour of SrWO 4 scheelite (I4 1 /a, Z=4) has been studied to 20.7 GPa in a diamond anvil cell using synchrotron angle-dispersive X-ray powder diffraction. Above 10 GPa, it transforms to the fergusonite structure (I2/a, Z=4). Both scheelite and fergusonite types are ordered superstructures of fluorite (Fm anti 3m, Z=4). There is no significant volume collapse at the scheelite-fergusonite phase transition. However, the compression data including both phases of strontium tungstate cannot be fitted by a common Birch-Murnaghan equation of state. An onset of decomposition into component oxides occurs at about 15 GPa. The pressure-induced transformations are irreversible. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. High-pressure structures of methane hydrate

    International Nuclear Information System (INIS)

    Hirai, H; Uchihara, Y; Fujihisa, H; Sakashita, M; Katoh, E; Aoki, K; Yamamoto, Y; Nagashima, K; Yagi, T

    2002-01-01

    Three high-pressure structures of methane hydrate, a hexagonal structure (str. A) and two orthorhombic structures (str. B and str. C), were found by in situ x-ray diffractometry and Raman spectroscopy. The well-known structure I (str. I) decomposed into str. A and fluid at 0.8 GPa. Str. A transformed into str. B at 1.6 GPa, and str. B further transformed into str. C at 2.1 GPa which survived above 7.8 GPa. The fluid solidified as ice VI at 1.4 GPa, and the ice VI transformed to ice VII at 2.1 GPa. The bulk moduli, K 0 , for str. I, str. A, and str. C were calculated to be 7.4, 9.8, and 25.0 GPa, respectively

  18. High Pressure Quick Disconnect Particle Impact Tests

    Science.gov (United States)

    Rosales, Keisa R.; Stoltzfus, Joel M.

    2009-01-01

    NASA Johnson Space Center White Sands Test Facility (WSTF) performed particle impact testing to determine whether there is a particle impact ignition hazard in the quick disconnects (QDs) in the Environmental Control and Life Support System (ECLSS) on the International Space Station (ISS). Testing included standard supersonic and subsonic particle impact tests on 15-5 PH stainless steel, as well as tests performed on a QD simulator. This paper summarizes the particle impact tests completed at WSTF. Although there was an ignition in Test Series 4, it was determined the ignition was caused by the presence of a machining imperfection. The sum of all the test results indicates that there is no particle impact ignition hazard in the ISS ECLSS QDs. KEYWORDS: quick disconnect, high pressure, particle impact testing, stainless steel

  19. Solids, liquids, and gases under high pressure

    Science.gov (United States)

    Mao, Ho-Kwang; Chen, Xiao-Jia; Ding, Yang; Li, Bing; Wang, Lin

    2018-01-01

    Pressure has long been recognized as a fundamental thermodynamic variable but its application was previously limited by the available pressure vessels and probes. The development of megabar diamond anvil cells and a battery of associated in-laboratory and synchrotron techniques at the turn of the century have opened a vast new window of opportunities. With the addition of the pressure dimension, we are facing a new world with an order of magnitude more materials to be discovered than all that have been explored at ambient pressure. Pressure drastically and categorically alters all elastic, electronic, magnetic, structural, and chemical properties, and pushes materials across conventional barriers between insulators and superconductors, amorphous and crystalline solids, ionic and covalent compounds, vigorously reactive and inert chemicals, etc. In the process, it reveals surprising high-pressure physics and chemistry and creates novel materials. This review describes the principles and methodology used to reach ultrahigh static pressure: the in situ probes, the physical phenomena to be investigated, the long-pursued goals, the surprising discoveries, and the vast potential opportunities. Exciting examples include the quest for metallic hydrogen, the record-breaking superconducting temperature of 203 K in HnS , the complication of "free-electron gas" alkali metals, the magnetic collapse in 3 d transition elements, the pressure-induced superconductivity from topological insulators, the novel stoichiometry in simple compounds, the interaction of nanoscience, the accomplishment of 750 GPa pressure, etc. These highlights are the integral results of technological achievements, specific measurements, and theoretical advancement; therefore, the same highlights will appear in different sections corresponding to these different aspects. Overall, this review demonstrates that high-pressure research is a new dimension in condensed-matter physics.

  20. Dynamic aperture calculation for 100 GeV Au-Au and 250 GeV pp lattices with near third order resonance working point

    International Nuclear Information System (INIS)

    Gu, X.; Luo, Y.; Fischer, W.

    2010-01-01

    In the preparation for the 2011 RHIC 250 GeV polarized proton (pp) run, both experiment and simulation were carried out to investigate the possibility to accelerate the proton beam with a vertical tune near 2/3. It had been found experimentally in Run-9 that accelerating the proton beam with a vertical tune close to 2/3 will greatly benefit the transmission of the proton polarization. In this note, we report the calculated dynamic apertures with the 100 GeV Au run and 250 GeV proton run lattices with vertical tunes close to the third order resonance. We will compare the third order resonance band width between the beam experiment and the simulation with the 100 GeV Au lattices. And we also will compare the calculated resonance band width between the 100 GeV Au and 250 GeV proton run lattices.

  1. Single-particle dynamics in a nonlinear accelerator lattice: attaining a large tune spread with octupoles in IOTA

    International Nuclear Information System (INIS)

    Antipov, S.A.; Nagaitsev, S.; Valishev, A.

    2017-01-01

    Fermilab is constructing the Integrable Optics Test Accelerator (IOTA) as the centerpiece of the Accelerator R and D Program towards high-intensity circular machines. One of the factors limiting the beam intensity in present circular accelerators is collective instabilities, which can be suppressed by a spread of betatron frequencies (tunes) through the Landau damping mechanism or by an external damper, if the instability is slow enough. The spread is usually created by octupole magnets, which introduce the tune dependence on the amplitude and, in some cases, by a chromatic spread (tune dependence on particle's momentum). The introduction of octupoles usually has both beneficial (improved Landau damping) and harmful properties, such as a resonant behavior and a reduction of the dynamic aperture. One of the research goals at the IOTA ring is to achieve a large betatron tune spread, while retaining a large dynamic aperture, using conventional octupole magnets in a special but realistic accelerator configuration. The configuration, although not integrable by design, approximates an autonomous 2D Hamiltonian system. In this paper, we present results of computer simulations of an electron beam in the IOTA by particle tracking and the Frequency Map Analysis. The results show that the ring's octupole magnets can be configured to provide a betatron tune shift of 0.08 (for particles at large amplitudes) with the dynamical aperture of over 20 beam sigma for a 150-MeV electron beam. The influence of the synchrotron motion, lattice errors, and magnet imperfections is insignificant for the parameters and levels of tolerances set by the design of the ring. The described octupole insert could be beneficial for enhancing Landau damping in high intensity machines.

  2. Single-particle dynamics in a nonlinear accelerator lattice: attaining a large tune spread with octupoles in IOTA

    Science.gov (United States)

    Antipov, S. A.; Nagaitsev, S.; Valishev, A.

    2017-04-01

    Fermilab is constructing the Integrable Optics Test Accelerator (IOTA) as the centerpiece of the Accelerator R&D Program towards high-intensity circular machines. One of the factors limiting the beam intensity in present circular accelerators is collective instabilities, which can be suppressed by a spread of betatron frequencies (tunes) through the Landau damping mechanism or by an external damper, if the instability is slow enough. The spread is usually created by octupole magnets, which introduce the tune dependence on the amplitude and, in some cases, by a chromatic spread (tune dependence on particle's momentum). The introduction of octupoles usually has both beneficial (improved Landau damping) and harmful properties, such as a resonant behavior and a reduction of the dynamic aperture. One of the research goals at the IOTA ring is to achieve a large betatron tune spread, while retaining a large dynamic aperture, using conventional octupole magnets in a special but realistic accelerator configuration. The configuration, although not integrable by design, approximates an autonomous 2D Hamiltonian system. In this paper, we present results of computer simulations of an electron beam in the IOTA by particle tracking and the Frequency Map Analysis. The results show that the ring's octupole magnets can be configured to provide a betatron tune shift of 0.08 (for particles at large amplitudes) with the dynamical aperture of over 20 beam sigma for a 150-MeV electron beam. The influence of the synchrotron motion, lattice errors, and magnet imperfections is insignificant for the parameters and levels of tolerances set by the design of the ring. The described octupole insert could be beneficial for enhancing Landau damping in high intensity machines.

  3. Single-particle dynamics in a nonlinear accelerator lattice: attaining a large tune spread with octupoles in IOTA

    Energy Technology Data Exchange (ETDEWEB)

    Antipov, S. A.; Nagaitsev, S.; Valishev, A.

    2017-04-01

    Fermilab is constructing the Integrable Optics Test Accelerator (IOTA) as the centerpiece of the Accelerator R&D Program towards high-intensity circular machines. One of the factors limiting the beam intensity in present circular accelerators is collective instabilities, which can be suppressed by a spread of betatron frequencies (tunes) through the Landau damping mechanism or by an external damper, if the instability is slow enough. The spread is usually created by octupole magnets, which introduce the tune dependence on the amplitude and, in some cases, by a chromatic spread (tune dependence on particle's momentum). The introduction of octupoles usually lead to a resonant behavior and a reduction of the dynamic aperture. One of the goals of the IOTA research program is to achieve a high betatron tune spread, while retaining a large dynamic aperture using conventional octupole magnets in a special but realistic accelerator configuration. In this report, we present results of computer simulations of an electron beam in the IOTA by particle tracking and the Frequency Map Analysis. The results show that the ring's octupole magnets can be configured to provide a betatron tune shift of 0.08 (for particles at large amplitudes) with the dynamical aperture of over 20 beam sigma for a 150-MeV electron beam. The influence of the synchrotron motion, lattice errors, and magnet imperfections is insignificant for the parameters and levels of tolerances set by the design of the ring. The described octupole insert could be beneficial for suppression of space-charge induced instabilities in high intensity machines.

  4. Production of nanograined intermetallics using high-pressure torsion

    Energy Technology Data Exchange (ETDEWEB)

    Alhamidi, Ali; Edalati, Kaveh; Horita, Zenji, E-mail: horita@zaiko.kyushu-u.ac.jp [Department of Materials Science and Engineering, Faculty of Engineering, Kyushu University, Fukuoka (Japan)

    2013-11-01

    Formation of intermetallics is generally feasible at high temperatures when the lattice diffusion is fast enough to form the ordered phases. This study shows that nanograined intermetallics are formed at a low temperature as 573 K in Al- 25 mol% Ni, Al- 50 mol.% Ni and Al- 50 mol% Ti powder mixtures through powder consolidation using high-pressure torsion (HPT). For the three compositions, the hardness gradually increases with straining but saturates to the levels as high as 550-920 Hv. In addition to the high hardness, the TiAl material exhibits high yield strength as {approx}3 GPa with good ductility as {approx}23%, when they are examined by micropillar compression tests. X-ray diffraction analysis and high-resolution transmission electron microscopy reveal that the significant increase in hardness and strength is due to the formation of nanograined intermetallics such as Al{sub 3}Ni, Al{sub 3}Ni{sub 2}, TiAl{sub 3}, TiAl{sub 2} and TiAl with average grain sizes of 20-40 nm (author)

  5. Novel high pressure hexagonal OsB2 by mechanochemistry

    Science.gov (United States)

    Xie, Zhilin; Graule, Moritz; Orlovskaya, Nina; Andrew Payzant, E.; Cullen, David A.; Blair, Richard G.

    2014-07-01

    Hexagonal OsB2, a theoretically predicted high-pressure phase, has been synthesized for the first time by a mechanochemical method, i.e., high energy ball milling. X-ray diffraction indicated that formation of hexagonal OsB2 begins after 2.5 h of milling, and the reaction reaches equilibrium after 18 h of milling. Rietveld refinement of the powder data indicated that hexagonal OsB2 crystallizes in the P63/mmc space group (No. 194) with lattice parameters of a=2.916 Å and c=7.376 Å. Transmission electron microscopy confirmed the appearance of the hexagonal OsB2 phase after high energy ball milling. in situ X-ray diffraction experiments showed that the phase is stable from -225 °C to 1050 °C. The hexagonal OsB2 powder was annealed at 1050 °C for 6 days in vacuo to improve crystallinity and remove strain induced during the mechanochemical synthesis. The structure partially converted to the orthorhombic phase (20 wt%) after fast current assisted sintering of hexagonal OsB2 at 1500 °C for 5 min. Mechanochemical approaches to the synthesis of hard boride materials allow new phases to be produced that cannot be prepared using conventional methods.

  6. Predicted crystal structures of molybdenum under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Bing; Zhang, Guang Biao [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Wang, Yuan Xu, E-mail: wangyx@henu.edu.cn [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Institute of Applied Physics, Guizhou Normal College, Guiyang 550018 (China)

    2013-04-15

    Highlights: ► A double-hexagonal close-packed (dhcp) structure of molybdenum is predicted. ► Calculated acoustic velocity confirms the bcc–dhcp phase transition at 660 GPa. ► The valence electrons of dhcp Mo are mostly localized in the interstitial sites. -- Abstract: The high-pressure structures of molybdenum (Mo) at zero temperature have been extensively explored through the newly developed particle swarm optimization (PSO) algorithm on crystal structural prediction. All the experimental and earlier theoretical structures were successfully reproduced in certain pressure ranges, validating our methodology in application to Mo. A double-hexagonal close-packed (dhcp) structure found by Mikhaylushkin et al. (2008) [12] is confirmed by the present PSO calculations. The lattice parameters and physical properties of the dhcp phase were investigated based on first principles calculations. The phase transition occurs only from bcc phase to dhcp phase at 660 GPa and at zero temperature. The calculated acoustic velocities also indicate a transition from the bcc to dhcp phases for Mo. More intriguingly, the calculated density of states (DOS) shows that the dhcp structure remains metallic. The calculated electron density difference (EDD) reveals that its valence electrons are localized in the interstitial regions.

  7. Band structure of CdTe under high pressure

    International Nuclear Information System (INIS)

    Jayam, Sr. Gerardin; Nirmala Louis, C.; Amalraj, A.

    2005-01-01

    The band structures and density of states of cadmium telluride (CdTe) under various pressures ranging from normal to 4.5 Mbar are obtained. The electronic band structure at normal pressure of CdTe (ZnS structure) is analyzed and the direct band gap value is found to be 1.654 eV. CdTe becomes metal and superconductor under high pressure but before that it undergoes structural phase transition from ZnS phase to NaCl phase. The equilibrium lattice constant, bulk modulus and the phase transition pressure at which the compounds undergo structural phase transition from ZnS to NaCl are predicted from the total energy calculations. The density of states at the Fermi level (N(E F )) gets enhanced after metallization, which leads to the superconductivity in CdTe. In our calculation, the metallization pressure (P M = 1.935 Mbar) and the corresponding reduced volume ((V/V 0 ) M = 0.458) are estimated. Metallization occurs via direct closing of band gap at Γ point. (author)

  8. Coupled Vortex-Lattice Flight Dynamic Model with Aeroelastic Finite-Element Model of Flexible Wing Transport Aircraft with Variable Camber Continuous Trailing Edge Flap for Drag Reduction

    Science.gov (United States)

    Nguyen, Nhan; Ting, Eric; Nguyen, Daniel; Dao, Tung; Trinh, Khanh

    2013-01-01

    This paper presents a coupled vortex-lattice flight dynamic model with an aeroelastic finite-element model to predict dynamic characteristics of a flexible wing transport aircraft. The aircraft model is based on NASA Generic Transport Model (GTM) with representative mass and stiffness properties to achieve a wing tip deflection about twice that of a conventional transport aircraft (10% versus 5%). This flexible wing transport aircraft is referred to as an Elastically Shaped Aircraft Concept (ESAC) which is equipped with a Variable Camber Continuous Trailing Edge Flap (VCCTEF) system for active wing shaping control for drag reduction. A vortex-lattice aerodynamic model of the ESAC is developed and is coupled with an aeroelastic finite-element model via an automated geometry modeler. This coupled model is used to compute static and dynamic aeroelastic solutions. The deflection information from the finite-element model and the vortex-lattice model is used to compute unsteady contributions to the aerodynamic force and moment coefficients. A coupled aeroelastic-longitudinal flight dynamic model is developed by coupling the finite-element model with the rigid-body flight dynamic model of the GTM.

  9. Interplay of structural instability and lattice dynamics in Ni{sub 2}MnAl shape memory alloys

    Energy Technology Data Exchange (ETDEWEB)

    Mehaddene, T.

    2007-02-12

    The work presented here is devoted to investigate the interplay of lattice dynamics and structural instability in Ni{sub 2}MnAl shape memory alloys. Inelastic neutron scattering is used to get more insight on the dynamic precursors of structural instability in Ni{sub 2}MnAl. Differential Scanning Calorimetry was used to characterise the martensitic transition in Ni{sub 2}MnAl alloys. Effects of composition and heat treatments have been investigated. The measured martensitic transition temperature in Ni-Mn-Al alloys depends linearly on the valence electron concentration. Two single crystals with different compositions have been succesfully grown using the Czochralski technique. Acoustic and optical phonon modes have been measured at room temperature in the high symmetry directions of the cubic B2 phase. The force constants have been fitted to the measured data using the Born-von Karman model. The character of the phonon softening measured in Ni{sub 2}MnAl corresponds to the pattern of atomic displacements of the modulations 2M, 10M, 12M and 14M observed in bulk and thin-films of Ni{sub 2}MnAl. The effect of the composition on the lattice instability has been investigated by measuring normal modes of vibration in two different crystals, Ni{sub 51}Mn{sub 18}Al{sub 31} and Ni{sub 53}Mn{sub 22}Al{sub 25}, with e/a ratios of 7.29 and 7.59 respectively. The stabilisation of a single L2{sub 1} phase in Ni{sub 2}MnAl by annealing a Ni{sub 51}Mn{sub 18}Al{sub 31} single crystal at 673 K during 45 days has been attempted. Despite of the long-time annealing, a single L2{sub 1} phase could not be stabilised because of either a slow diffusion kinetics or the establishment of an equilibrium between the L2{sub 1} and the B2 phases. Phonon measurements of the TA{sub 2}[{xi}{xi}0] branch in the annealed sample revealed a substantial effect. The wiggle, associated with the anomalous softening, is still present but the degree of softening is smaller below 673 K and changes

  10. Possible in-lattice confinement fusion (LCF). Dynamic application of atomic and nuclear data

    International Nuclear Information System (INIS)

    Kawarasaki, Yuuki

    1995-01-01

    New scheme of a nuclear fusion reactor system is proposed, the basic concept of which comes from ingenious combination of hitherto developed techniques and verified facts; 1) so-called cold fusion (CF), 2) plasma of both magnetic confinement fusion (MCF) and inertial confinement fusion (ICF), and 3) accelerator-based D-T(D) neutron source. Details of the LCF reactor physics require dynamics of atomic data as well as nuclear data; interaction of ions with matters in solid and the problems of radiation damage. (author)

  11. Electron-Cloud Pinch Dynamics in Presence of Lattice Magnet Fields

    CERN Document Server

    Franchetti, G

    2011-01-01

    The pinch of the electron cloud due to a passing proton bunch was extensively studied in a field free region and in a dipolar magnetic field. For the latter study, a strong field approximation helped to formulate the equations of motion and to understand the complex electron pinch dynamics, which exhibited some similarities with the field-free situation. Here we extend the analysis to the case of electron pinch in quadrupoles and in sextupoles. We discuss the limits of validity for the strong field approximation and we evaluate the relative magnitude of the peak tune shift along the bunch expected for the different fields.

  12. Theory of spin and lattice wave dynamics excited by focused laser pulses

    Science.gov (United States)

    Shen, Ka; Bauer, Gerrit E. W.

    2018-06-01

    We develop a theory of spin wave dynamics excited by ultrafast focused laser pulses in a magnetic film. We take into account both the volume and surface spin wave modes in the presence of applied, dipolar and magnetic anisotropy fields and include the dependence on laser spot exposure size and magnetic damping. We show that the sound waves generated by local heating by an ultrafast focused laser pulse can excite a wide spectrum of spin waves (on top of a dominant magnon–phonon contribution). Good agreement with recent experiments supports the validity of the model.

  13. Generic dynamical phase transition in one-dimensional bulk-driven lattice gases with exclusion

    Science.gov (United States)

    Lazarescu, Alexandre

    2017-06-01

    Dynamical phase transitions are crucial features of the fluctuations of statistical systems, corresponding to boundaries between qualitatively different mechanisms of maintaining unlikely values of dynamical observables over long periods of time. They manifest themselves in the form of non-analyticities in the large deviation function of those observables. In this paper, we look at bulk-driven exclusion processes with open boundaries. It is known that the standard asymmetric simple exclusion process exhibits a dynamical phase transition in the large deviations of the current of particles flowing through it. That phase transition has been described thanks to specific calculation methods relying on the model being exactly solvable, but more general methods have also been used to describe the extreme large deviations of that current, far from the phase transition. We extend those methods to a large class of models based on the ASEP, where we add arbitrary spatial inhomogeneities in the rates and short-range potentials between the particles. We show that, as for the regular ASEP, the large deviation function of the current scales differently with the size of the system if one considers very high or very low currents, pointing to the existence of a dynamical phase transition between those two regimes: high current large deviations are extensive in the system size, and the typical states associated to them are Coulomb gases, which are highly correlated; low current large deviations do not depend on the system size, and the typical states associated to them are anti-shocks, consistently with a hydrodynamic behaviour. Finally, we illustrate our results numerically on a simple example, and we interpret the transition in terms of the current pushing beyond its maximal hydrodynamic value, as well as relate it to the appearance of Tracy-Widom distributions in the relaxation statistics of such models. , which features invited work from the best early-career researchers working

  14. A multispin algorithm for the Kob-Andersen stochastic dynamics on regular lattices

    Science.gov (United States)

    Boccagna, Roberto

    2017-07-01

    The aim of the paper is to propose an algorithm based on the Multispin Coding technique for the Kob-Andersen glassy dynamics. We first give motivations to speed up the numerical simulation in the context of spin glass models [M. Mezard, G. Parisi, M. Virasoro, Spin Glass Theory and Beyond (World Scientific, Singapore, 1987)]; after defining the Markovian dynamics as in [W. Kob, H.C. Andersen, Phys. Rev. E 48, 4364 (1993)] as well as the related interesting observables, we extend it to the more general framework of random regular graphs, listing at the same time some known analytical results [C. Toninelli, G. Biroli, D.S. Fisher, J. Stat. Phys. 120, 167 (2005)]. The purpose of this work is a dual one; firstly, we describe how bitwise operators can be used to build up the algorithm by carefully exploiting the way data are stored on a computer. Since it was first introduced [M. Creutz, L. Jacobs, C. Rebbi, Phys. Rev. D 20, 1915 (1979); C. Rebbi, R.H. Swendsen, Phys. Rev. D 21, 4094 (1980)], this technique has been widely used to perform Monte Carlo simulations for Ising and Potts spin systems; however, it can be successfully adapted to more complex systems in which microscopic parameters may assume boolean values. Secondly, we introduce a random graph in which a characteristic parameter allows to tune the possible transition point. A consistent part is devoted to listing the numerical results obtained by running numerical simulations.

  15. Quantum dynamics of atoms in a resonator-generated optical lattice

    International Nuclear Information System (INIS)

    Maschler, C.; Ritsch, H.

    2005-01-01

    Full text: We investigate the quantum motion of coherently driven ultracold atoms in the field of a damped high-Q optical cavity mode. The laser field is chosen far detuned from the atomic transition but close to a cavity resonance, so that spontaneous emission is strongly suppressed but a coherent field builds up in the resonator by stimulated scattering. On one hand the shape of the atomic wave function determines the field dynamics via the magnitude of the scattering and the effective refractive index the atoms create for the mode. The mode intensity on the other hand determines the optical dipole force on the atoms.The system shows rich atom-field dynamics including self organization, self-trapping, cooling or heating. In the limit of deep trapping we are able to derive a system of closed, coupled equations for a finite set of atomic expectation values and the field. This allows us to determine the self-consistent ground state of the system as well as the eigenfrequencies and damping rates for excitations. To treat several atoms in more detail we introduce the Bose-Hubbard model. This allows us to investigate several aspects of the quantum motion of the atoms inside the cavity. (author)

  16. Dynamic mean field theory for lattice gas models of fluid mixtures confined in mesoporous materials.

    Science.gov (United States)

    Edison, J R; Monson, P A

    2013-11-12

    We present the extension of dynamic mean field theory (DMFT) for fluids in porous materials (Monson, P. A. J. Chem. Phys. 2008, 128, 084701) to the case of mixtures. The theory can be used to describe the relaxation processes in the approach to equilibrium or metastable equilibrium states for fluids in pores after a change in the bulk pressure or composition. It is especially useful for studying systems where there are capillary condensation or evaporation transitions. Nucleation processes associated with these transitions are emergent features of the theory and can be visualized via the time dependence of the density distribution and composition distribution in the system. For mixtures an important component of the dynamics is relaxation of the composition distribution in the system, especially in the neighborhood of vapor-liquid interfaces. We consider two different types of mixtures, modeling hydrocarbon adsorption in carbon-like slit pores. We first present results on bulk phase equilibria of the mixtures and then the equilibrium (stable/metastable) behavior of these mixtures in a finite slit pore and an inkbottle pore. We then use DMFT to describe the evolution of the density and composition in the pore in the approach to equilibrium after changing the state of the bulk fluid via composition or pressure changes.

  17. Fully kinetic particle simulations of high pressure streamer propagation

    Science.gov (United States)

    Rose, David; Welch, Dale; Thoma, Carsten; Clark, Robert

    2012-10-01

    Streamer and leader formation in high pressure devices is a dynamic process involving a hierarchy of physical phenomena. These include elastic and inelastic particle collisions in the gas, radiation generation, transport and absorption, and electrode interactions. We have performed 2D and 3D fully EM implicit particle-in-cell simulation model of gas breakdown leading to streamer formation under DC and RF fields. The model uses a Monte Carlo treatment for all particle interactions and includes discrete photon generation, transport, and absorption for ultra-violet and soft x-ray radiation. Central to the realization of this fully kinetic particle treatment is an algorithm [D. R. Welch, et al., J. Comp. Phys. 227, 143 (2007)] that manages the total particle count by species while preserving the local momentum distribution functions and conserving charge. These models are being applied to the analysis of high-pressure gas switches [D. V. Rose, et al., Phys. Plasmas 18, 093501 (2011)] and gas-filled RF accelerator cavities [D. V. Rose, et al. Proc. IPAC12, to appear].

  18. Experimental in situ investigations of turbulence under high pressure.

    Science.gov (United States)

    Song, Kwonyul; Al-Salaymeh, Ahmed; Jovanovic, Jovan; Rauh, Cornelia; Delgado, Antonio

    2010-02-01

    In tube injection systems applied in high-pressure processing of packed biomaterials and foods, the pressure-transmitting medium is injected into the vessel to increase the pressure up to 1000 MPa, generating a submerged liquid-free jet. The presence of a turbulent-free jet during the pressurization phase and its positive influence on the homogeneity of the product treatment has already been examined by computational fluid dynamics investigations. However, no experimental data have supported the existence and properties of turbulent flow under high-pressure (HP) conditions up to 400 MPa. This contribution presents the development of two experimental setups: HP-laser Doppler anemometry and HP-hot wire anemometry. For the first time the time-averaged velocity profiles of a free jet during pressurization up to 300 MPa at different Reynolds numbers (Re) have been obtained. In this article, the dependence of the velocity profiles on the Re is discussed in detail. Moreover, the relaminarization phenomenon of the turbulent pipe flow most likely caused by the compressibility effects and viscosity changes of the pressure-transmitting medium is examined.

  19. High-pressure cell for simultaneous dielectric and neutron spectroscopy

    Science.gov (United States)

    Sanz, Alejandro; Hansen, Henriette Wase; Jakobsen, Bo; Pedersen, Ib H.; Capaccioli, Simone; Adrjanowicz, Karolina; Paluch, Marian; Gonthier, Julien; Frick, Bernhard; Lelièvre-Berna, Eddy; Peters, Judith; Niss, Kristine

    2018-02-01

    In this article, we report on the design, manufacture, and testing of a high-pressure cell for simultaneous dielectric and neutron spectroscopy. This cell is a unique tool for studying dynamics on different time scales, from kilo- to picoseconds, covering universal features such as the α relaxation and fast vibrations at the same time. The cell, constructed in cylindrical geometry, is made of a high-strength aluminum alloy and operates up to 500 MPa in a temperature range between roughly 2 and 320 K. In order to measure the scattered neutron intensity and the sample capacitance simultaneously, a cylindrical capacitor is positioned within the bore of the high-pressure container. The capacitor consists of two concentric electrodes separated by insulating spacers. The performance of this setup has been successfully verified by collecting simultaneous dielectric and neutron spectroscopy data on dipropylene glycol, using both backscattering and time-of-flight instruments. We have carried out the experiments at different combinations of temperature and pressure in both the supercooled liquid and glassy state.

  20. Dynamic magnetic properties of the mixed spin-1 and spin-3/2 Ising system on a two-layer square lattice

    International Nuclear Information System (INIS)

    Temizer, Ümüt

    2014-01-01

    In this study, the dynamic critical behavior of the mixed spin-1 and spin-3/2 Ising system on a bilayer square lattice is studied by using the Glauber-type stochastic dynamics for both ferromagnetic/ferromagnetic (FM/FM) and antiferromagnetic/ferromagnetic (AFM/FM) interactions in the presence of a time-varying external magnetic field. The dynamic equations describing the time-dependencies of the average magnetizations are derived from the Master equation. The phases in the system are obtained by solving these dynamic equations. The temperature dependence of the dynamic magnetizations is investigated in order to characterize the nature (first- or second-order) of the dynamic phase transitions and to obtain the dynamic phase transition temperatures. The dynamic phase diagrams are constructed in seven different planes for both FM/FM and AFM/FM interactions and the effects of the related interaction parameters on the dynamic phase diagrams are examined. It is found that the dynamic phase diagrams display many dynamic critical points, such as tricritical point, triple point (TP), quadruple point (QP), double critical end point (B), multicritical point (A) and tetracritical point (M). Moreover, the reentrant behavior is observed for AFM/FM interaction in the system. - Highlights: • The mixed spin (1, 3/2) Ising system is studied on a two-layer square lattice. • The Glauber transition rates are employed to construct the dynamic equations. • The dynamic phase diagrams are presented in seven different planes. • The system displays many dynamic critical points. • The reentrant behavior is observed for AFM/FM interaction

  1. 30 CFR 56.13021 - High-pressure hose connections.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false High-pressure hose connections. 56.13021... and Boilers § 56.13021 High-pressure hose connections. Except where automatic shutoff valves are used, safety chains or other suitable locking devices shall be used at connections to machines of high-pressure...

  2. 76 FR 38697 - High Pressure Steel Cylinders From China

    Science.gov (United States)

    2011-07-01

    ... imports from China of high pressure steel cylinders, provided for in subheading 7311.00.00 of the... threatened with material injury by reason of LTFV and subsidized imports of high pressure steel cylinders... contained in USITC Publication 4241 (July 2011), entitled High Pressure Steel Cylinders from China...

  3. 77 FR 37712 - High Pressure Steel Cylinders From China

    Science.gov (United States)

    2012-06-22

    ...), that an industry in the United States is materially injured by reason of imports of high pressure steel... preliminary determinations by Commerce that imports of high pressure steel cylinders from China were... Publication 4328 (June 2012), entitled High Pressure Steel Cylinders from China: Investigation Nos. 701-TA-480...

  4. 30 CFR 57.13021 - High-pressure hose connections.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false High-pressure hose connections. 57.13021... Air and Boilers § 57.13021 High-pressure hose connections. Except where automatic shutoff valves are...-pressure hose lines of 3/4-inch inside diameter or larger, and between high-pressure hose lines of 3/4-inch...

  5. High pressure effect for high-Tc superconductors

    International Nuclear Information System (INIS)

    Takahashi, Hiroki; Tomita, Takahiro

    2011-01-01

    A number of experimental and theoretical studies have been performed to understand the mechanism of high-T c superconductivity and to enhance T c . High-pressure techniques have played a very important role for these studies. In this paper, the high-pressure techniques and physical properties of high-T c superconductor under high pressure are presented. (author)

  6. First principles study on structural, lattice dynamical and thermal properties of BaCeO3

    Science.gov (United States)

    Zhang, Qingping; Ding, Jinwen; He, Min

    2017-09-01

    BaCeO3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ionic and electronic properties. In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated based on density functional theory. Comparisons with reported experimental results are also presented. The calculation shows that orthorhombic structure is both energetically and dynamically stable under ground state, which is supported by the experiment. Moreover, charge transfer between cations and anions accompanied with phase transition is observed, which is responsible for the softened phonon modes in rhombohedral and cubic phases. Besides, thermal properties are discussed. Oxygen atoms contribute most to the specific heat. The calculated entropy and specific heat at constant pressure fit well with the experimental ones within the measured temperature range.

  7. Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5

    KAUST Repository

    Nurlaela, Ela; Harb, Moussab; Del Gobbo, Silvano; Vashishta, Manish; Takanabe, Kazuhiro

    2015-01-01

    Presented herein is a detailed discussion of the properties of the lattice dynamic and optoelectronic properties of tantalum(V) oxynitride (TaON) and tantalum(V) nitride (Ta3N5), from experimental and theoretical standpoint. The active Raman and infra red (IR) frequencies of TaON and Ta3N5 were measured using confocal Raman and Fourier Transform Infrared spectroscopies (FTIR) and calculated using the linear response method within the density functional perturbation theory (DFPT). The detailed study leads to an exhaustive description of the spectra, including the symmetry of the vibrational modes. Electronic structures of these materials were computed using DFT within the range-separated hybrid HSE06 exchange–correlation formalism. Electronic and ionic contributions to the dielectric constant tensors of these materials were obtained from DFPT within the linear response method using the PBE functional. Furthermore, effective mass of photogenerated holes and electrons at the band edges of these compounds were computed from the electronic band structure obtained at the DFT/HSE06 level of theory. The results suggest that anisotropic nature in TaON and Ta3N5 is present in terms of dielectric constant and effective masses.

  8. First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides.

    Science.gov (United States)

    Wojdeł, Jacek C; Hermet, Patrick; Ljungberg, Mathias P; Ghosez, Philippe; Íñiguez, Jorge

    2013-07-31

    We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. We mimic the traditional solid-state approach to the investigation of vibrational spectra, i.e., we start from a suitably chosen reference configuration of the compound and describe its energy as a function of arbitrary atomic distortions by means of a Taylor series. Such a form of the potential-energy surface is general, trivial to formulate for any material, and physically transparent. Further, such models involve clear-cut approximations, their precision can be improved in a systematic fashion, and their simplicity allows for convenient and practical strategies to compute/fit the potential parameters. We illustrate our scheme with two challenging cases in which the model potential is strongly anharmonic, namely, the ferroic perovskite oxides PbTiO3 and SrTiO3. Studying these compounds allows us to better describe the connection between the so-called effective-Hamiltonian method and ours (which may be seen as an extension of the former), and to show the physical insight and predictive power provided by our approach-e.g., we present new results regarding the factors controlling phase-transition temperatures, novel phase transitions under elastic constraints, an improved treatment of thermal expansion, etc.

  9. Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5

    KAUST Repository

    Nurlaela, Ela

    2015-06-15

    Presented herein is a detailed discussion of the properties of the lattice dynamic and optoelectronic properties of tantalum(V) oxynitride (TaON) and tantalum(V) nitride (Ta3N5), from experimental and theoretical standpoint. The active Raman and infra red (IR) frequencies of TaON and Ta3N5 were measured using confocal Raman and Fourier Transform Infrared spectroscopies (FTIR) and calculated using the linear response method within the density functional perturbation theory (DFPT). The detailed study leads to an exhaustive description of the spectra, including the symmetry of the vibrational modes. Electronic structures of these materials were computed using DFT within the range-separated hybrid HSE06 exchange–correlation formalism. Electronic and ionic contributions to the dielectric constant tensors of these materials were obtained from DFPT within the linear response method using the PBE functional. Furthermore, effective mass of photogenerated holes and electrons at the band edges of these compounds were computed from the electronic band structure obtained at the DFT/HSE06 level of theory. The results suggest that anisotropic nature in TaON and Ta3N5 is present in terms of dielectric constant and effective masses.

  10. Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

    Science.gov (United States)

    Kangsabanik, Jiban; Chouhan, Rajiv K.; Johnson, D. D.; Alam, Aftab

    2017-09-01

    Gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of Au1 -xFex alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: (1) an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic the homogeneously disordered alloy and (2) a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x =0.19 , which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x =0.19 , suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.

  11. Lattice-dynamical estimation of atomic thermal parameters for silicates: Forsterite. alpha. -Mg sub 2 SiO sub 4

    Energy Technology Data Exchange (ETDEWEB)

    Pilati, T.; Bianchi, R. (Consiglio Nazionale delle Ricerche, Milan (Italy). Centro per lo Studio delle Relazioni tra Struttura e Reattivita' Chimica); Gramaccioli, C.M. (Milan Univ. (Italy). Dipt. di Scienze della Terra)

    1990-06-01

    As an example of extending harmonic lattice-dynamical procedures to silicates, the atomic thermal parameters for forsterite Mg{sub 2}SiO{sub 4}, an important constituent of earth's crust, have been calculated on this basis. For this purpose, Iishi's rigid-ion model was used, with slight modifications. Although such potentials were derived exclusively from fitting IR and Raman-active frequencies, the reproduction of the phonon-dispersion curves is good, and the calculation of thermodynamic functions such as entropy provides values which are near to calorimetric estimates. The calculated atomic thermal parameters are in good agreement with the experimental values reported by most authors. The calculations at various temperatures show the effect of zero-point motion very clearly: its contribution to temperature factors is about half of the total at room temperature. Bond-length corrections for thermal libration can be applied using the general-case formula: these amount to 0.003 A for the Si-O bonds at room temperature. Although the thermal parameters in the SiO{sub 4} group fit a rigid-body model, the correction obtained using the Schomaker-Trueblood procedure gives a significantly different result: this is essentially due to the weak librational character of the motion of silicate groups in the structure. (orig.).

  12. Lattice-dynamical estimation of atomic thermal parameters for silicates: Forsterite α-Mg2SiO4

    International Nuclear Information System (INIS)

    Pilati, T.; Bianchi, R.; Gramaccioli, C.M.

    1990-01-01

    As an example of extending harmonic lattice-dynamical procedures to silicates, the atomic thermal parameters for forsterite Mg 2 SiO 4 , an important constituent of earth's crust, have been calculated on this basis. For this purpose, Iishi's rigid-ion model was used, with slight modifications. Although such potentials were derived exclusively from fitting IR and Raman-active frequencies, the reproduction of the phonon-dispersion curves is good, and the calculation of thermodynamic functions such as entropy provides values which are near to calorimetric estimates. The calculated atomic thermal parameters are in good agreement with the experimental values reported by most authors. The calculations at various temperatures show the effect of zero-point motion very clearly: its contribution to temperature factors is about half of the total at room temperature. Bond-length corrections for thermal libration can be applied using the general-case formula: these amount to 0.003 A for the Si-O bonds at room temperature. Although the thermal parameters in the SiO 4 group fit a rigid-body model, the correction obtained using the Schomaker-Trueblood procedure gives a significantly different result: this is essentially due to the weak librational character of the motion of silicate groups in the structure. (orig.)

  13. Electronic structure and lattice dynamics at the interface of single layer FeSe and SrTiO3

    Science.gov (United States)

    Ahmed, Towfiq; Balatsky, Alexander; Zhu, Jian-Xin

    Recent discovery of high-temperature superconductivity with the superconducting energy gap opening at temperatures close to or above the liquid nitrogen boiling point in the single-layer FeSe grown on SrTiO3 has attracted significant interest. It suggests that the interface effects can be utilized to enhance the superconductivity. It has been shown recently that the coupling between the electrons in FeSe and vibrational modes at the interface play an important role. Here we report on a detailed study of electronic structure and lattice dynamics in the single-layer FeSe/SrTiO3 interface by using the state-of-art electronic structure method within the density functional theory. The nature of the vibrational modes at the interface and their coupling to the electronic degrees of freedom are analyzed. In addition, the effect of hole and electron doping in SrTiO3 on the electron-mode coupling strength is also considered. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. DOE at LANL under Contract No. DE-AC52-06NA25396, and was supported by the DOE Office of Basic Energy Sciences.

  14. Neutron scattering study on the spin dynamics of the two dimensional square lattice antiferromagnet, La2NiO4

    International Nuclear Information System (INIS)

    Nakajima, Kenji; Yamada, Kazuyoshi; Hosoya, Syoichi; Endoh, Yasuo; Omata, Tomoya; Arai, Masatoshi; Taylor, A.

    1993-01-01

    The spin dynamics of an S = 1, two dimensional (2D) square lattice antiferromagnet, La 2 NiO 4 was studied by neutron scattering experiments in wide energy (E N ), the spin wave excitations of La 2 NiO 4 are well described by a classical spin wave theory. The nearest-neighbor-exchange coupling constant, the in-plane and the out-of-plane anisotropy constants at 10 K were determined to be 28.7±0.7 meV, 0.10±0.02 meV and 1.26±0.12 meV, respectively. Above T N , the 2D spin fluctuation was observed over 600 K. The critical slowing down behavior of the fluctuation was observed in the enhancement of the low energy component toward T N . On the other hand, the high energy component is hardly affected by the three dimensional magnetic transition and still exists even at T N as observed in La 2 CuO 4 . The spin correlation length and the static structure factor at the 2D zone center were measured and compared with theoretical calculations for 2D Heisenberg antiferromagnets. (author)

  15. Lattice Dynamics of Magnesium; Dynamique de Reseau du Magnesium; Dinamika reshetki magniya; Dinamica Reticular del Magnesio

    Energy Technology Data Exchange (ETDEWEB)

    Iyengar, P. K.; Venkataraman, G.; Vuayaraghavan, P. R.; Roy, A. P. [Atomic Energy Establishment Trombay, Bombay (India)

    1965-04-15

    A group theoretical analysis of modes of vibrations in hexagonal close-packed lattices has been made. The results have been used to classify the phonons at some special points in the Brillouin zone and factorized the secular determinant. Dispersion relations for phonons in magnesium along the two symmetry directions [0001] and [0110] have been measured (at room temperature) more accurately than reported earlier. The measurements have been made using a triple-axis spectrometer and a ''window filter'' spectrometer, both operated in the ''constant-Q'' mode. The results are compared with calculations based on three- and four-neighbour axially symmetric models. It is observed that the four-neighbour model gives a reasonably good description of the data. Even better agreement is obtained with a four-neighbour tensor force model. The force constants derived from the experiment have been used to compute the frequency distribution. (author) [French] Les auteurs ont procede a une analyse theorique par groupe des niodes de vibration dans les reseaux a structure hexagonale compacte. Ils ont utilise les resultats pour classer les phonons en des points particuliers de la zone de Brillouin et analyser mathematiquement le determinant seculaire. Afin d'etablir les relations de dispersion pour les phonons du magnesium dans les deux directions de symetrie [0001] et [0110] (a la temperature ambiante), ils ont fait des mesures plus precises que celles qui ont ete signalees jusqu'a present. A cet effet, ils ont utilise un spectrometre triaxial et un spectrometre avec 'filtre a fenetre', l'un et l'autre dans le mode de 'Q constant'. Ils ont compare les resultats aux calculs fondes sur des modeles a symetrie axiale faisant intervenir les troisieme et quatrieme voisins. Ils ont constate que le deuxieme de ces modeles fournit une assez bonne description des donnees. Un modele de forces tensorielles englobant le quatrieme voisin assure une concordance encore meilleure. Les auteurs ont

  16. Thermal Conductivity of Wurtzite Zinc-Oxide from First-Principles Lattice Dynamics – a Comparative Study with Gallium Nitride

    Science.gov (United States)

    Wu, Xufei; Lee, Jonghoon; Varshney, Vikas; Wohlwend, Jennifer L.; Roy, Ajit K.; Luo, Tengfei

    2016-01-01

    Wurtzite Zinc-Oxide (w-ZnO) is a wide bandgap semiconductor that holds promise in power electronics applications, where heat dissipation is of critical importance. However, large discrepancies exist in the literature on the thermal conductivity of w-ZnO. In this paper, we determine the thermal conductivity of w-ZnO using first-principles lattice dynamics and compare it to that of wurtzite Gallium-Nitride (w-GaN) – another important wide bandgap semiconductor with the same crystal structure and similar atomic masses as w-ZnO. However, the thermal conductivity values show large differences (400 W/mK of w-GaN vs. 50 W/mK of w-ZnO at room temperature). It is found that the much lower thermal conductivity of ZnO originates from the smaller phonon group velocities, larger three-phonon scattering phase space and larger anharmonicity. Compared to w-GaN, w-ZnO has a smaller frequency gap in phonon dispersion, which is responsible for the stronger anharmonic phonon scattering, and the weaker interatomic bonds in w-ZnO leads to smaller phonon group velocities. The thermal conductivity of w-ZnO also shows strong size effect with nano-sized grains or structures. The results from this work help identify the cause of large discrepancies in w-ZnO thermal conductivity and will provide in-depth understanding of phonon dynamics for the design of w-ZnO-based electronics. PMID:26928396

  17. Dynamic compensation temperature in the kinetic spin-1 Ising model in an oscillating external magnetic field on alternate layers of a hexagonal lattice

    International Nuclear Information System (INIS)

    Temizer, Umuet; Keskin, Mustafa; Canko, Osman

    2009-01-01

    The dynamic behavior of a two-sublattice spin-1 Ising model with a crystal-field interaction (D) in the presence of a time-varying magnetic field on a hexagonal lattice is studied by using the Glauber-type stochastic dynamics. The lattice is formed by alternate layers of spins σ=1 and S=1. For this spin arrangement, any spin at one lattice site has two nearest-neighbor spins on the same sublattice, and four on the other sublattice. The intersublattice interaction is antiferromagnetic. We employ the Glauber transition rates to construct the mean-field dynamical equations. Firstly, we study time variations of the average magnetizations in order to find the phases in the system, and the temperature dependence of the average magnetizations in a period, which is also called the dynamic magnetizations, to obtain the dynamic phase transition (DPT) points as well as to characterize the nature (continuous and discontinuous) of transitions. Then, the behavior of the total dynamic magnetization as a function of the temperature is investigated to find the types of the compensation behavior. Dynamic phase diagrams are calculated for both DPT points and dynamic compensation effect. Phase diagrams contain the paramagnetic (p) and antiferromagnetic (af) phases, the p+af and nm+p mixed phases, nm is the non-magnetic phase, and the compensation temperature or the L-type behavior that strongly depend on the interaction parameters. For D 0 >3.8275, H 0 is the magnetic field amplitude, the compensation effect does not appear in the system.

  18. Dynamic compensation temperature in the kinetic spin-1 Ising model in an oscillating external magnetic field on alternate layers of a hexagonal lattice

    Energy Technology Data Exchange (ETDEWEB)

    Temizer, Umuet [Department of Physics, Bozok University, 66100 Yozgat (Turkey); Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr; Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)

    2009-10-15

    The dynamic behavior of a two-sublattice spin-1 Ising model with a crystal-field interaction (D) in the presence of a time-varying magnetic field on a hexagonal lattice is studied by using the Glauber-type stochastic dynamics. The lattice is formed by alternate layers of spins {sigma}=1 and S=1. For this spin arrangement, any spin at one lattice site has two nearest-neighbor spins on the same sublattice, and four on the other sublattice. The intersublattice interaction is antiferromagnetic. We employ the Glauber transition rates to construct the mean-field dynamical equations. Firstly, we study time variations of the average magnetizations in order to find the phases in the system, and the temperature dependence of the average magnetizations in a period, which is also called the dynamic magnetizations, to obtain the dynamic phase transition (DPT) points as well as to characterize the nature (continuous and discontinuous) of transitions. Then, the behavior of the total dynamic magnetization as a function of the temperature is investigated to find the types of the compensation behavior. Dynamic phase diagrams are calculated for both DPT points and dynamic compensation effect. Phase diagrams contain the paramagnetic (p) and antiferromagnetic (af) phases, the p+af and nm+p mixed phases, nm is the non-magnetic phase, and the compensation temperature or the L-type behavior that strongly depend on the interaction parameters. For D<2.835 and H{sub 0}>3.8275, H{sub 0} is the magnetic field amplitude, the compensation effect does not appear in the system.

  19. Blue emitting organic semiconductors under high pressure

    DEFF Research Database (Denmark)

    Knaapila, Matti; Guha, Suchismita

    2016-01-01

    This review describes essential optical and emerging structural experiments that use high GPa range hydrostatic pressure to probe physical phenomena in blue-emitting organic semiconductors including π-conjugated polyfluorene and related compounds. The work emphasizes molecular structure and inter......This review describes essential optical and emerging structural experiments that use high GPa range hydrostatic pressure to probe physical phenomena in blue-emitting organic semiconductors including π-conjugated polyfluorene and related compounds. The work emphasizes molecular structure...... and intermolecular self-organization that typically determine transport and optical emission in π-conjugated oligomers and polymers. In this context, hydrostatic pressure through diamond anvil cells has proven to be an elegant tool to control structure and interactions without chemical intervention. This has been...... and intermolecular interactions on optical excitations, electron–phonon interaction, and changes in backbone conformations. This picture is connected to the optical high pressure studies of other π-conjugated systems and emerging x-ray scattering experiments from polyfluorenes which provides a structure-property map...

  20. Engineering Model of High Pressure Moist Air

    Directory of Open Access Journals (Sweden)

    Hyhlík Tomáš

    2017-01-01

    Full Text Available The article deals with the moist air equation of state. There are equations of state discussed in the article, i.e. the model of an ideal mixture of ideal gases, the model of an ideal mixture of real gases and the model based on the virial equation of state. The evaluation of sound speed based on the ideal mixture concept is mentioned. The sound speed calculated by the model of an ideal mixture of ideal gases is compared with the sound speed calculated by using the model based on the concept of an ideal mixture of real gases. The comparison of enthalpy end entropy based on the model of an ideal mixture of ideal gases and the model of an ideal mixture of real gases is performed. It is shown that the model of an ideal mixture of real gases deviates from the model of an ideal mixture of ideal gases only in the case of high pressure. An impossibility of the definition of partial pressure in the mixture of real gases is discussed, where the virial equation of state is used.

  1. High Pressure Laminates with Antimicrobial Properties

    Directory of Open Access Journals (Sweden)

    Sandra Magina

    2016-02-01

    Full Text Available High-pressure laminates (HPLs are durable, resistant to environmental effects and good cost-benefit decorative surface composite materials with special properties tailored to meet market demand. In the present work, polyhexamethylene biguanide (PHMB was incorporated for the first time into melamine-formaldehyde resin (MF matrix on the outer layer of HPLs to provide them antimicrobial properties. Chemical binding of PHMB to resin matrix was detected on the surface of produced HPLs by attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR. Antimicrobial evaluation tests were carried out on the ensuing HPLs doped with PHMB against gram-positive Listeria innocua and gram-negative Escherichia coli bacteria. The results revealed that laminates prepared with 1.0 wt % PHMB in MF resin were bacteriostatic (i.e., inhibited the growth of microorganisms, whereas those prepared with 2.4 wt % PHMB in MF resin exhibited bactericidal activity (i.e., inactivated the inoculated microorganisms. The results herein reported disclose a promising strategy for the production of HPLs with antimicrobial activity without affecting basic intrinsic quality parameters of composite material.

  2. High pressure phase transitions in Europous oxide

    International Nuclear Information System (INIS)

    Kremser, D.T.

    1982-01-01

    The pressure-volume relationship for EuO was investigated to 630 kilobars at room temperature with a diamond-anvil, high-pressure cell. Volumes were determined by x-ray diffraction; pressures were determined by the ruby R 1 fluorescence method. The preferred interpretation involves normal compression behavior for EuO, initially in the B1 (NaCl-type) structure, to about 280 kilobars. Between approx. =280 and approx. =350 kilobars a region of anomalous compressibility in which the volume drops continuously by approximately 2% is observed. A second-order electronic transition is proposed with the 6s band overlapping with the 4f levels, thereby reducing the volume of EuO without changing the structure. This is not a semiconductor-to-metal transition. In reflected light, this transition is correlated with a subtle and continuous change in color from brown-black to a light brown. The collapsed B1 phase (postelectronic transition) is stable between approx. =350 and approx. =400 kilobars. At about 400 kilobars the collapsed B1 structure transforms to the B2 (CsCl-type) structure, with a zero pressure-volume change of approximately 12 +/- 1.5%

  3. He atom surface spectroscopy: Surface lattice dynamics of insulators, metals and metal overlayers

    International Nuclear Information System (INIS)

    1990-01-01

    During the first three years of this grant (1985--1988) the effort was devoted to the construction of a state-of-the-art He atom scattering (HAS) instrument which would be capable of determining the structure and dynamics of metallic, semiconductor or insulator crystal surfaces. The second three year grant period (1988--1991) has been dedicated to measurements. The construction of the instrument went better than proposed; it was within budget, finished in the proposed time and of better sensitivity and resolution than originally planned. The same success has been carried over to the measurement phase where the concentration has been on studies of insulator surfaces, as discussed in this paper. The experiments of the past three years have focused primarily on the alkali halides with a more recent shift to metal oxide crystal surfaces. Both elastic and inelastic scattering experiments were carried out on LiF, NaI, NaCl, RbCl, KBr, RbBr, RbI, CsF, CsI and with some preliminary work on NiO and MgO

  4. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

    International Nuclear Information System (INIS)

    Halverson, Thomas; Poirier, Bill

    2012-01-01

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a “weylet” basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality—the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions).

  5. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

    Energy Technology Data Exchange (ETDEWEB)

    Halverson, Thomas; Poirier, Bill [Department of Chemistry and Biochemistry and Department of Physics, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States)

    2012-12-14

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a 'weylet' basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality-the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions).

  6. Recent progress in high-pressure studies on organic conductors

    Directory of Open Access Journals (Sweden)

    Syuma Yasuzuka and Keizo Murata

    2009-01-01

    Full Text Available Recent high-pressure studies of organic conductors and superconductors are reviewed. The discovery of the highest Tc superconductivity among organics under high pressure has triggered the further progress of the high-pressure research. Owing to this finding, various organic conductors with the strong electron correlation were investigated under high pressures. This review includes the pressure techniques using the cubic anvil apparatus, as well as high-pressure studies of the organic conductors up to 10 GPa showing extraordinary temperature and pressure dependent transport phenomena.

  7. Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications.

    Science.gov (United States)

    Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

    2018-04-05

    Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1-4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations.

  8. Colloquium: High pressure and road to room temperature superconductivity

    Science.gov (United States)

    Gor'kov, Lev P.; Kresin, Vladimir Z.

    2018-01-01

    This Colloquium is concerned with the superconducting state of new high-Tc compounds containing hydrogen ions (hydrides). Recently superconductivity with the record-setting transition temperature of Tc=203 K was reported for sulfur hydrides under high pressure. In general, high pressure serves as a path finding tool toward novel structures, including those with very high Tc . The field has a rich and interesting history. Currently, it is broadly recognized that superconductivity in sulfur hydrides owes its origin to the phonon mechanism. However, the picture differs from the conventional one in important ways. The phonon spectrum in sulfur hydride is both broad and has a complex structure. Superconductivity arises mainly due to strong coupling to the high-frequency optical modes, although the acoustic phonons also make a noticeable contribution. A new approach is described, which generalizes the standard treatment of the phonon mechanism and makes it possible to obtain an analytical expression for Tc in this phase. It turns out that, unlike in the conventional case, the value of the isotope coefficient (for the deuterium-hydrogen substitution) varies with the pressure and reflects the impact of the optical modes. The phase diagram, that is the pressure dependence of Tc , is rather peculiar. A crucial feature is that increasing pressure results in a series of structural transitions, including the one which yields the superconducting phase with the record Tc of 203 K. In a narrow region near P ≈150 GPa the critical temperature rises sharply from Tc≈120 to ≈200 K . It seems that the sharp structural transition, which produces the high-Tc phase, is a first-order phase transition caused by interaction between the order parameter and lattice deformations. A remarkable feature of the electronic spectrum in the high-Tc phase is the appearance of small pockets at the Fermi level. Their presence leads to a two-gap spectrum, which can, in principle, be observed with the

  9. Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Kumagai, Tomohisa, E-mail: kumagai@criepi.denken.or.jp; Nakamura, Kaoru; Yamada, Susumu; Ohnuma, Toshiharu [Materials Science Research Laboratory, Central Research Institute of Electric Power Industry, 2-6-1 Nagasaka, Yokosuka, Kanagawa 240-0196 (Japan)

    2016-08-14

    The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity of Ba{sub 8}Ga{sub 16}Si{sub 30} can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M{sub 8}Si{sub 46} (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M{sub 8}Si{sub 46}, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M{sub 8}Si{sub 46}, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of {sup m}M{sub 8}Si{sub 46}, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, f{sub c}. That indicates minimum values around f{sub c}=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.

  10. Lattice dynamics of cubic Cs2NaLnX6 and CsNaLn1-xLn'xX6 elpasolites

    International Nuclear Information System (INIS)

    Acevedo, R.; Poblete, V.; Alzamora, R.; Venegas, R.; Navarro, G.; Henriquez, C.

    1999-01-01

    Crystal lattice dynamics of stoichiometric Cs 2 NaLnX 6 and nonstoichiometric CsNaLn 1-x Ln' x X 6 , 0.01 ≤ x ≤ 0.10, Ln and Ln' are trivalent positive lanthanide ions and X is chlorine or bromine, were studied.. Phonon dispersion relations were computed for similar compound, Cs 2 UBr 6 , and vibronic absorption spectra with reduced number of required input parameters are considered on the basis of proposed model. (author)

  11. Pressure Dome for High-Pressure Electrolyzer

    Science.gov (United States)

    Norman, Timothy; Schmitt, Edwin

    2012-01-01

    A high-strength, low-weight pressure vessel dome was designed specifically to house a high-pressure [2,000 psi (approx. = 13.8 MPa)] electrolyzer. In operation, the dome is filled with an inert gas pressurized to roughly 100 psi (approx. = 690 kPa) above the high, balanced pressure product oxygen and hydrogen gas streams. The inert gas acts to reduce the clamping load on electrolyzer stack tie bolts since the dome pressure acting axially inward helps offset the outward axial forces from the stack gas pressure. Likewise, radial and circumferential stresses on electrolyzer frames are minimized. Because the dome is operated at a higher pressure than the electrolyzer product gas, any external electrolyzer leak prevents oxygen or hydrogen from leaking into the dome. Instead the affected stack gas stream pressure rises detectably, thereby enabling a system shutdown. All electrical and fluid connections to the stack are made inside the pressure dome and require special plumbing and electrical dome interfaces for this to be accomplished. Further benefits of the dome are that it can act as a containment shield in the unlikely event of a catastrophic failure. Studies indicate that, for a given active area (and hence, cell ID), frame outside diameter must become ever larger to support stresses at higher operating pressures. This can lead to a large footprint and increased costs associated with thicker and/or larger diameter end-plates, tie-rods, and the frames themselves. One solution is to employ rings that fit snugly around the frame. This complicates stack assembly and is sometimes difficult to achieve in practice, as its success is strongly dependent on frame and ring tolerances, gas pressure, and operating temperature. A pressure dome permits an otherwise low-pressure stack to operate at higher pressures without growing the electrolyzer hardware. The pressure dome consists of two machined segments. An O-ring is placed in an O-ring groove in the flange of the bottom

  12. Diffraction studies of order-disorder at high pressures and temperatures

    International Nuclear Information System (INIS)

    Parise, John B.; Antao, Sytle M.; Martin, Charles D.; Crichton, Wilson

    2005-01-01

    Recent developments at synchrotron X-ray beamlines now allow collection of data suitable for structure determination and Rietveld structure refinement at high pressures and temperatures on challenging materials. These include materials, such as dolomite (CaMg(CO 3 ) 2 ) that tends to calcine at high temperatures, and Fe-containing materials, such as the spinel MgFe 2 O 4 , which tend to undergo changes in oxidation state. Careful consideration of encapsulation along with the use of radial collimation produced powder diffraction patterns virtually free of parasitic scattering from the cell in the case of large volume high-pressure experiments. These features have been used to study a number of phase transitions, especially those where superior signal-to-noise discrimination is required to distinguish weak ordering reflections. The structures adopted by dolomite, and CaSO4, anhydrite, were determined from 298 to 1466 K at high pressures. Using laser-heated diamond-anvil cells to achieve simultaneous high pressure and temperature conditions, we have observed CaSO 4 undergo phase transitions to the monazite type and at highest pressure and temperature to crystallize in the barite-type structure. On cooling, the barite structure distorts, from an orthorhombic to a monoclinic lattice, to produce the AgMnO 4 -type structure.

  13. Computation of transitional flow past a circular cylinder using multiblock lattice Boltzmann method with a dynamic subgrid scale model

    International Nuclear Information System (INIS)

    Premnath, Kannan N; Pattison, Martin J; Banerjee, Sanjoy

    2013-01-01

    Lattice Boltzmann method (LBM) is a kinetic based numerical scheme for the simulation of fluid flow. While the approach has attracted considerable attention during the last two decades, there is a need for systematic investigation of its applicability for complex canonical turbulent flow problems of engineering interest, where the nature of the numerical properties of the underlying scheme plays an important role for their accurate solution. In this paper, we discuss and evaluate a LBM based on a multiblock approach for efficient large eddy simulation of three-dimensional external flow past a circular cylinder in the transitional regime characterized by the presence of multiple scales. For enhanced numerical stability at higher Reynolds numbers, a multiple relaxation time formulation is considered. The effect of subgrid scales is represented by means of a Smagorinsky eddy-viscosity model, where the model coefficient is computed locally by means of a dynamic procedure, providing better representation of flow physics with reduced empiricism. Simulations are performed for a Reynolds number of 3900 based on the free stream velocity and cylinder diameter for which prior data is available for comparison. The presence of laminar boundary layer which separates into a pair of shear layers that evolve into turbulent wakes impose particular challenge for numerical methods for this condition. The relatively low numerical dissipation introduced by the inherently parallel and second-order accurate LBM is an important computational asset in this regard. Computations using five different grid levels, where the various blocks are suitably aligned to resolve multiscale flow features show that the structure of the recirculation region is well reproduced and the statistics of the mean flow and turbulent fluctuations are in satisfactory agreement with prior data. (paper)

  14. Computation of transitional flow past a circular cylinder using multiblock lattice Boltzmann method with a dynamic subgrid scale model

    Energy Technology Data Exchange (ETDEWEB)

    Premnath, Kannan N [Department of Mechanical Engineering, University of Colorado Denver, 1200 Larimer Street, Denver, CO 80217 (United States); Pattison, Martin J [HyPerComp Inc., 2629 Townsgate Road, Suite 105, Westlake Village, CA 91361 (United States); Banerjee, Sanjoy, E-mail: kannan.premnath@ucdenver.edu, E-mail: kannan.np@gmail.com [Department of Chemical Engineering, City College of New York, City University of New York, New York, NY 10031 (United States)

    2013-10-15

    Lattice Boltzmann method (LBM) is a kinetic based numerical scheme for the simulation of fluid flow. While the approach has attracted considerable attention during the last two decades, there is a need for systematic investigation of its applicability for complex canonical turbulent flow problems of engineering interest, where the nature of the numerical properties of the underlying scheme plays an important role for their accurate solution. In this paper, we discuss and evaluate a LBM based on a multiblock approach for efficient large eddy simulation of three-dimensional external flow past a circular cylinder in the transitional regime characterized by the presence of multiple scales. For enhanced numerical stability at higher Reynolds numbers, a multiple relaxation time formulation is considered. The effect of subgrid scales is represented by means of a Smagorinsky eddy-viscosity model, where the model coefficient is computed locally by means of a dynamic procedure, providing better representation of flow physics with reduced empiricism. Simulations are performed for a Reynolds number of 3900 based on the free stream velocity and cylinder diameter for which prior data is available for comparison. The presence of laminar boundary layer which separates into a pair of shear layers that evolve into turbulent wakes impose particular challenge for numerical methods for this condition. The relatively low numerical dissipation introduced by the inherently parallel and second-order accurate LBM is an important computational asset in this regard. Computations using five different grid levels, where the various blocks are suitably aligned to resolve multiscale flow features show that the structure of the recirculation region is well reproduced and the statistics of the mean flow and turbulent fluctuations are in satisfactory agreement with prior data. (paper)

  15. Electronic structure, lattice dynamics, and optical properties of a novel van der Waals semiconductor heterostructure: InGaSe2

    Science.gov (United States)

    Ibarra-Hernández, Wilfredo; Elsayed, Hannan; Romero, Aldo H.; Bautista-Hernández, Alejandro; Olguín, Daniel; Cantarero, Andrés

    2017-07-01

    There is a growing interest in the property dependence of transition metal dichalcogenides as a function of the number of layers and formation of heterostructures. Depending on the stacking, doping, edge effects, and interlayer distance, the properties can be modified, which opens the door to novel applications that require a detailed understanding of the atomic mechanisms responsible for those changes. In this work, we analyze the electronic properties and lattice dynamics of a heterostructure constructed by simultaneously stacking InSe layers and GaSe layers bounded by van der Waals forces. We have assumed the same space group of GaSe, P 6 ¯m 2 as it becomes the lower energy configuration for other considered stackings. The structural, vibrational, and optical properties of this layered compound have been calculated using density functional theory. The structure is shown to be energetically, thermally, and elastically stable, which indicates its possible chemical synthesis. A correlation of the theoretical physical properties with respect to its parent compounds is extensively discussed. One of the most interesting properties is the low thermal conductivity, which indicates its potential use in thermolectric applications. Additionally, we discuss the possibility of using electronic gap engineering methods, which can help us to tune the optical emission in a variable range close to that used in the field of biological systems (NIR). Finally, the importance of considering properly van der Waals dispersion in layered materials has been emphasized as included in the exchange correlation functional. As for the presence of atoms with important spin-orbit coupling, relativistic corrections have been included.

  16. Inelastic neutron scattering and lattice dynamics of ZrO2, Y2O3 and ThSiO4

    International Nuclear Information System (INIS)

    Bose, Preyoshi P.; Mittal, R.; Choudhury, N.; Chaplot, S.L.

    2008-01-01

    Zirconia (ZrO 2 ), yttria (Y 2 O 3 ) and thorite (ThSiO 4 ) are ceramic materials used for a wide range of industrial applications. The dynamical properties of these materials are of interest as they exhibit numerous interesting phase transitions at high temperature and pressure. Using a combination of inelastic neutron scattering and theoretical lattice dynamics we have studied the phonon spectra and thermodynamic properties of these compounds. The experimental data validate the theoretical model, while the model enables microscopic interpretations of the observed data. The calculated thermodynamic properties are in good agreement with the experimental data. (author)

  17. Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure

    International Nuclear Information System (INIS)

    Deligoz, E.; Colakoglu, K.; Ciftci, Y. O.

    2012-01-01

    Structural and lattice dynamical properties of ReB 2 , RuB 2 , and OsB 2 in the ReB 2 structure are studied in the framework of density functional theory within the generalized gradient approximation. The present results show that these compounds are dynamically stable for the considered structure. The temperature-dependent behaviors of thermodynamical properties such as internal energy, free energy, entropy, and heat capacity are also presented. The obtained results are in good agreement with the available experimental and theoretical data

  18. New Developments in Deformation Experiments at High Pressure

    International Nuclear Information System (INIS)

    Durham, W B; Weidner, D J; Karato, S; Wang, Y

    2004-01-01

    Although the importance of rheological properties in controlling the dynamics and evolution of the whole mantle of Earth is well-recognized, experimental studies of rheological properties and deformation-induced microstructures have mostly been limited to low-pressure conditions. This is mainly a result of technical limitations in conducting quantitative rheological experiments under high-pressure conditions. A combination of factors is changing this situation. Increased resolution of composition and configuration of Earth's interior has created a greater demand for well-resolved laboratory measurement of the effects of pressure on the behavior of materials. Higher-strength materials have become readily available for containing high-pressure research devices, and new analytical capabilities--in particular very bright synchrotron X-ray sources--are now readily available to high-pressure researchers. One of the biggest issues in global geodynamics is the style of mantle convection and the nature of chemical differentiation associated with convectional mass transport. Although evidence for deep mantle circulation has recently been found through seismic tomography (e.g., van der Hilst et al. (1997)), complications in convection style have also been noted. They include (1) significant modifications of flow geometry across the mantle transition zone as seen from high resolution tomographic studies (Fukao et al. 1992; Masters et al. 2000; van der Hilst et al. 1991) and (2) complicated patterns of flow in the deep lower mantle (∼1500-2500 km), perhaps caused by chemical heterogeneity (Kellogg et al. 1999; van der Hilst and Karason 1999). These studies indicate that while large-scale circulation involving the whole mantle no doubt occurs, significant deviations from simple flow geometry are also present. Two mineral properties have strong influence on convection: (1) density and (2) viscosity (rheology) contrasts. In the past, the effects of density contrast have been

  19. Neutron powder diffraction under high pressure at J-PARC

    International Nuclear Information System (INIS)

    Utsumi, Wataru; Kagi, Hiroyuki; Komatsu, Kazuki; Arima, Hiroshi; Nagai, Takaya; Okuchi, Takuo; Kamiyama, Takashi; Uwatoko, Yoshiya; Matsubayashi, Kazuyuki; Yagi, Takehiko

    2009-01-01

    It is expected that high-pressure material science and the investigation of the Earth's interior will progress greatly using the high-flux pulse neutrons of J-PARC. In this article, we introduce our plans for in situ neutron powder diffraction experiments under high pressure at J-PARC. The use of three different types of high-pressure devices is planned; a Paris-Edinburgh cell, a new opposed-anvil cell with a nano-polycrystalline diamond, and a cubic anvil high-pressure apparatus. These devices will be brought to the neutron powder diffraction beamlines to conduct a 'day-one' high-pressure experiment. For the next stage of research, we propose construction of a dedicated beamline for high-pressure material science. Its conceptual designs are also introduced here.

  20. High pressure stability analysis and chemical bonding of Ti1-xZrxN alloy: A first principle study

    International Nuclear Information System (INIS)

    Chauhan, Mamta; Gupta, Dinesh C.

    2016-01-01

    First-principles pseudo-potential calculations have been performed to analyze the stability of Ti 1-x Zr x N alloy under high pressures. The first order phase transition from B1 to B2 phase has been observed in this alloy at high pressure. The variation of lattice parameter with the change in concentration of Zr atom in Ti 1-x Zr x N is also reported in both the phases. The calculations for density of states have been performed to understand the alloying effects on chemical bonding of Ti-Zr-N alloy.