high-pressure lattice dynamic: Topics by WorldWideScience.org

Sample records for high-pressure lattice dynamic

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.
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.
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.
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
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
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)
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.
The influence of high hydrostatic pressure on lattice parameters of a single crystal of BaTiO3

International Nuclear Information System (INIS)

Malinowski, M.; Lukaszewicz, K.; Asbrink, S.

1986-01-01

The lattice parameters of a single crystal of BaTiO 3 have been measured under high hydrostatic pressure up to 5 GPa using a diamond-anvil high-pressure cell of a new design. The lattice becomes cubic at 2.08(8) GPa and stays cubic at higher pressures. The pressure dependence of the tetragonal-cubic transition temperature is estimated to be -46 K GPa -1 . (orig.)
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.
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.
Communication: Dynamical and structural analyses of solid hydrogen under vapor pressure

Energy Technology Data Exchange (ETDEWEB)

Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp [Department of Chemistry, Kyoto University, Kyoto 606-8502 (Japan); Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Ando, Koji [Department of Chemistry, Kyoto University, Kyoto 606-8502 (Japan)

2015-11-07

Nuclear quantum effects play a dominant role in determining the phase diagram of H{sub 2}. With a recently developed quantum molecular dynamics simulation method, we examine dynamical and structural characters of solid H{sub 2} under vapor pressure, demonstrating the difference from liquid and high-pressure solid H{sub 2}. While stable hexagonal close-packed lattice structures are reproduced with reasonable lattice phonon frequencies, the most stable adjacent configuration exhibits a zigzag structure, in contrast with the T-shape liquid configuration. The periodic angular distributions of H{sub 2} molecules indicate that molecules are not a completely free rotor in the vapor-pressure solid reflecting asymmetric potentials from surrounding molecules on adjacent lattice sites. Discrete jumps of librational and H–H vibrational frequencies as well as H–H bond length caused by structural rearrangements under vapor pressure effectively discriminate the liquid and solid phases. The obtained dynamical and structural information of the vapor-pressure H{sub 2} solid will be useful in monitoring thermodynamic states of condensed hydrogens.
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.
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.
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.
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
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)
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
Pressure dependence of excited-state charge-carrier dynamics in organolead tribromide perovskites

Science.gov (United States)

Liu, X. C.; Han, J. H.; Zhao, H. F.; Yan, H. C.; Shi, Y.; Jin, M. X.; Liu, C. L.; Ding, D. J.

2018-05-01

Excited-state charge-carrier dynamics governs the performance of organometal trihalide perovskites (OTPs) and is strongly influenced by the crystal structure. Characterizing the excited-state charge-carrier dynamics in OTPs under high pressure is imperative for providing crucial insights into structure-property relations. Here, we conduct in situ high-pressure femtosecond transient absorption spectroscopy experiments to study the excited-state carrier dynamics of CH3NH3PbBr3 (MAPbBr3) under hydrostatic pressure. The results indicate that compression is an effective approach to modulate the carrier dynamics of MAPbBr3. Across each pressure-induced phase, carrier relaxation, phonon scattering, and Auger recombination present different pressure-dependent properties under compression. Responsiveness is attributed to the pressure-induced variation in the lattice structure, which also changes the electronic band structure. Specifically, simultaneous prolongation of carrier relaxation and Auger recombination is achieved in the ambient phase, which is very valuable for excess energy harvesting. Our discussion provides clues for optimizing the photovoltaic performance of OTPs.
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.
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.

Response of Kondo lattice systems to pressure

International Nuclear Information System (INIS)

Thompson, J.D.; Borges, H.A.; Fisk, Z.; Horn, S.; Parks, R.D.; Wells, G.L.

1987-01-01

Yb-based Kondo lattice systems (YbAgCu 4 , YbCu 2 Si 2 , YbRh 2 Si 2 ) represent an interesting class of materials in which it is possible to study systematically the development of heavy electron behavior through the application of pressure. Certainly, additional experiments are required to determine to what extent Yb compounds are mirror images of their Ce counterparts. Finally, pressure reveals the presence of competing interactions for which a simple model exists that qualitatively accounts for the pressure response observed in a large number of Ce, U and Yb-based Kondo lattice systems
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
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
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
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.
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
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
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
Effect of pressure and doping on lattice structure of zinc oxide

Energy Technology Data Exchange (ETDEWEB)

Zolfaghari, Mahmoud, E-mail: mzolfaghari@phys.usb.ac.ir

2017-01-15

The semiconductor ZnO belongs to the IIb-VI binary compound. It has a high exciton binding energy of 60 meV. The bonding in these materials is covalent with some ionic character. Induced changes on the physical properties of Mn doped ZnO samples due to different dopant concentrations and pressure were evaluated. The results obtained showed higher solubility limit for Mn doped ZnO due to pressure. The trend of XRD results for higher Mn concentration (9 at%) as pressure increases, was towards doping improvement. The XRD, SEM and UV–vis study of the samples also revealed that there were variations in the lattice parameters, nanoparticle size and bandgap energy of the doped and pressurized doped samples. Further, the directions of variation of bandgap energy values and calculated particle size, as well as SEM values of the doped samples due to pressure variation were found to be the same i.e. all of them together either increase or decrease as pressure varies. However, these variations were found to be opposite to that of lattice constants (all a and most c values) variation for both Mn dopant concentrations (3 at% and 9 at%). These physical variations of unpressurized doped samples can be attributed to the change in the polar bonding of the elemental constitutions in the lattice. While for the pressurized doped samples, the variations attributed to repulsion of lone pairs as well as change in the electronegativity of the system.
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.)
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.)
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).
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
Pressure-based high-order TVD methodology for dynamic stall control

Science.gov (United States)

Yang, H. Q.; Przekwas, A. J.

1992-01-01

The quantitative prediction of the dynamics of separating unsteady flows, such as dynamic stall, is of crucial importance. This six-month SBIR Phase 1 study has developed several new pressure-based methodologies for solving 3D Navier-Stokes equations in both stationary and moving (body-comforting) coordinates. The present pressure-based algorithm is equally efficient for low speed incompressible flows and high speed compressible flows. The discretization of convective terms by the presently developed high-order TVD schemes requires no artificial dissipation and can properly resolve the concentrated vortices in the wing-body with minimum numerical diffusion. It is demonstrated that the proposed Newton's iteration technique not only increases the convergence rate but also strongly couples the iteration between pressure and velocities. The proposed hyperbolization of the pressure correction equation is shown to increase the solver's efficiency. The above proposed methodologies were implemented in an existing CFD code, REFLEQS. The modified code was used to simulate both static and dynamic stalls on two- and three-dimensional wing-body configurations. Three-dimensional effect and flow physics are discussed.
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
Change of lattice parameters in highly disperse nickel powders

International Nuclear Information System (INIS)

Gamarnik, M.Ya.

1991-01-01

A monotonous increase of the lattice parameters with the decrease of particle size is established by an X-ray study for highly disperse nickel powders in the interval of sizes from 4.9 to 35 nm. The relative changes of lattice parameters are from 4.9x10 -3 ±5x10 -4 up to 3x10 -4 ±1x10 -4 . The effect is explained by the decrease of the intracrystalline pressure in small particles stipulated by electrostatic interaction of the elements of crystal charge lattice. A calculated dependence of the lattice parameters which agrees with experimental curve is obtained in the framework of the model suggested by the charge lattice represented by an ion-electron lattice of positive ions and collectivized electrons with regard of the lattice of atomic neutral cores (the contribution of the latter is proved very small as found from the calculations). (orig.)
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.
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
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.
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

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
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.
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
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
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
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
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.
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)
High Temperature Dynamic Pressure Measurements Using Silicon Carbide Pressure Sensors

Science.gov (United States)

Okojie, Robert S.; Meredith, Roger D.; Chang, Clarence T.; Savrun, Ender

2014-01-01

Un-cooled, MEMS-based silicon carbide (SiC) static pressure sensors were used for the first time to measure pressure perturbations at temperatures as high as 600 C during laboratory characterization, and subsequently evaluated in a combustor rig operated under various engine conditions to extract the frequencies that are associated with thermoacoustic instabilities. One SiC sensor was placed directly in the flow stream of the combustor rig while a benchmark commercial water-cooled piezoceramic dynamic pressure transducer was co-located axially but kept some distance away from the hot flow stream. In the combustor rig test, the SiC sensor detected thermoacoustic instabilities across a range of engine operating conditions, amplitude magnitude as low as 0.5 psi at 585 C, in good agreement with the benchmark piezoceramic sensor. The SiC sensor experienced low signal to noise ratio at higher temperature, primarily due to the fact that it was a static sensor with low sensitivity.
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.
Light-induced lattice expansion leads to high-efficiency perovskite solar cells

Energy Technology Data Exchange (ETDEWEB)

Tsai, Hsinhan; Asadpour, Reza; Blancon, Jean-Christophe; Stoumpos, Constantinos C.; Durand, Olivier; Strzalka, Joseph W.; Chen, Bo; Verduzco, Rafael; Ajayan, Pulickel M.; Tretiak, Sergei; Even, Jacky; Alam, Muhammad Ashraf; Kanatzidis, Mercouri G.; Nie, Wanyi; Mohite, Aditya D.

2018-04-05

Hybrid-perovskite based high-performance optoelectronic devices and clues from their operation has led to the realization that light-induced structural dynamics play a vital role on their physical properties, device performance and stability. Here, we report that continuous light illumination leads to a uniform lattice expansion in hybrid perovskite thin-films, which is critical for obtaining high-efficiency photovoltaic devices. Correlated, in-situ structural and device characterizations reveal that light-induced lattice expansion significantly benefits the performances of a mixed-cation pure-halide planar device, boosting the power conversion efficiency from 18.5% to 20.5%. This is a direct consequence of the relaxation of local lattice strains during lattice expansion, which results in the reduction of the energetic barriers at the perovskite/contact interfaces in devices, thus improving the open circuit voltage and fill factor. The light-induced lattice expansion stabilizes these high-efficiency photovoltaic devices under continuous operation of full-spectrum 1-Sun illumination for over 1500 hours. One Sentence Summary: Light-induced lattice expansion improves crystallinity, relaxes lattice strain, which enhances photovoltaic performance in hybrid perovskite device.
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.
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.
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
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
High-resolution dynamic pressure sensor array based on piezo-phototronic effect tuned photoluminescence imaging.

Science.gov (United States)

Peng, Mingzeng; Li, Zhou; Liu, Caihong; Zheng, Qiang; Shi, Xieqing; Song, Ming; Zhang, Yang; Du, Shiyu; Zhai, Junyi; Wang, Zhong Lin

2015-03-24

A high-resolution dynamic tactile/pressure display is indispensable to the comprehensive perception of force/mechanical stimulations such as electronic skin, biomechanical imaging/analysis, or personalized signatures. Here, we present a dynamic pressure sensor array based on pressure/strain tuned photoluminescence imaging without the need for electricity. Each sensor is a nanopillar that consists of InGaN/GaN multiple quantum wells. Its photoluminescence intensity can be modulated dramatically and linearly by small strain (0-0.15%) owing to the piezo-phototronic effect. The sensor array has a high pixel density of 6350 dpi and exceptional small standard deviation of photoluminescence. High-quality tactile/pressure sensing distribution can be real-time recorded by parallel photoluminescence imaging without any cross-talk. The sensor array can be inexpensively fabricated over large areas by semiconductor product lines. The proposed dynamic all-optical pressure imaging with excellent resolution, high sensitivity, good uniformity, and ultrafast response time offers a suitable way for smart sensing, micro/nano-opto-electromechanical systems.
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
Computational Fluid Dynamics Analysis of High Injection Pressure Blended Biodiesel

Science.gov (United States)

Khalid, Amir; Jaat, Norrizam; Faisal Hushim, Mohd; Manshoor, Bukhari; Zaman, Izzuddin; Sapit, Azwan; Razali, Azahari

2017-08-01

Biodiesel have great potential for substitution with petrol fuel for the purpose of achieving clean energy production and emission reduction. Among the methods that can control the combustion properties, controlling of the fuel injection conditions is one of the successful methods. The purpose of this study is to investigate the effect of high injection pressure of biodiesel blends on spray characteristics using Computational Fluid Dynamics (CFD). Injection pressure was observed at 220 MPa, 250 MPa and 280 MPa. The ambient temperature was kept held at 1050 K and ambient pressure 8 MPa in order to simulate the effect of boost pressure or turbo charger during combustion process. Computational Fluid Dynamics were used to investigate the spray characteristics of biodiesel blends such as spray penetration length, spray angle and mixture formation of fuel-air mixing. The results shows that increases of injection pressure, wider spray angle is produced by biodiesel blends and diesel fuel. The injection pressure strongly affects the mixture formation, characteristics of fuel spray, longer spray penetration length thus promotes the fuel and air mixing.
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)
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)

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.
Effect of high hydrostatic pressure and high dynamic pressure on stability and rheological properties of model oil-in-water emulsions

Science.gov (United States)

Bigikocin, Erman; Mert, Behic; Alpas, Hami

2011-09-01

Both static and dynamic high pressure applications provide interesting modifications in food structures which lead to new product formulations. In this study, the effects of two different treatments, high hydrostatic pressure (HHP) and high dynamic pressure (HDP), on oil-in-water emulsions were identified and compared. Microfluidization was selected from among the HDP homogenization techniques. The performance of each process was analyzed in terms of rheological modifications and emulsion stability improvements compared with the coarse emulsions. The stability of the emulsions was determined comparatively by using an analytical photo-centrifuge device employing novel analysis technology. Whey protein isolate (WPI) in combination with a food polysaccharide (xanthan gum, guar gum or locust bean gum) were used as emulsifying and stabilizing ingredients. The effective disruption of oil droplets and the degradation of polysaccharides by the shear forces under high pressure in HDP microfluidization yielded finer emulsions with lower viscosities, leading to distinctive improvements in emulsion stability. On the other hand, improvements in stability obtained with HHP treatment were due to the thickening of the emulsions mainly induced by protein unfolding. The corresponding increases in viscosity were intensified in emulsion formulations containing higher oil content. Apart from these, HHP treatment was found to be relatively more contributive to the enhancements in viscoelastic properties.
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.
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.
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 ...
Light-induced lattice expansion leads to high-efficiency perovskite solar cells

Science.gov (United States)

Tsai, Hsinhan; Asadpour, Reza; Blancon, Jean-Christophe; Stoumpos, Constantinos C.; Durand, Olivier; Strzalka, Joseph W.; Chen, Bo; Verduzco, Rafael; Ajayan, Pulickel M.; Tretiak, Sergei; Even, Jacky; Alam, Muhammad Ashraf; Kanatzidis, Mercouri G.; Nie, Wanyi; Mohite, Aditya D.

2018-04-01

Light-induced structural dynamics plays a vital role in the physical properties, device performance, and stability of hybrid perovskite–based optoelectronic devices. We report that continuous light illumination leads to a uniform lattice expansion in hybrid perovskite thin films, which is critical for obtaining high-efficiency photovoltaic devices. Correlated, in situ structural and device characterizations reveal that light-induced lattice expansion benefits the performances of a mixed-cation pure-halide planar device, boosting the power conversion efficiency from 18.5 to 20.5%. The lattice expansion leads to the relaxation of local lattice strain, which lowers the energetic barriers at the perovskite-contact interfaces, thus improving the open circuit voltage and fill factor. The light-induced lattice expansion did not compromise the stability of these high-efficiency photovoltaic devices under continuous operation at full-spectrum 1-sun (100 milliwatts per square centimeter) illumination for more than 1500 hours.
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.
High protein flexibility and reduced hydration water dynamics are key pressure adaptive strategies in prokaryotes

KAUST Repository

Martinez, N.

2016-09-06

Water and protein dynamics on a nanometer scale were measured by quasi-elastic neutron scattering in the piezophile archaeon Thermococcus barophilus and the closely related pressure-sensitive Thermococcus kodakarensis, at 0.1 and 40 MPa. We show that cells of the pressure sensitive organism exhibit higher intrinsic stability. Both the hydration water dynamics and the fast protein and lipid dynamics are reduced under pressure. In contrast, the proteome of T. barophilus is more pressure sensitive than that of T. kodakarensis. The diffusion coefficient of hydration water is reduced, while the fast protein and lipid dynamics are slightly enhanced with increasing pressure. These findings show that the coupling between hydration water and cellular constituents might not be simply a master-slave relationship. We propose that the high flexibility of the T. barophilus proteome associated with reduced hydration water may be the keys to the molecular adaptation of the cells to high hydrostatic pressure.
High protein flexibility and reduced hydration water dynamics are key pressure adaptive strategies in prokaryotes

KAUST Repository

Martinez, N.; Michoud, Gregoire; Cario, A.; Ollivier, J.; Franzetti, B.; Jebbar, M.; Oger, P.; Peters, J.

2016-01-01

Water and protein dynamics on a nanometer scale were measured by quasi-elastic neutron scattering in the piezophile archaeon Thermococcus barophilus and the closely related pressure-sensitive Thermococcus kodakarensis, at 0.1 and 40 MPa. We show that cells of the pressure sensitive organism exhibit higher intrinsic stability. Both the hydration water dynamics and the fast protein and lipid dynamics are reduced under pressure. In contrast, the proteome of T. barophilus is more pressure sensitive than that of T. kodakarensis. The diffusion coefficient of hydration water is reduced, while the fast protein and lipid dynamics are slightly enhanced with increasing pressure. These findings show that the coupling between hydration water and cellular constituents might not be simply a master-slave relationship. We propose that the high flexibility of the T. barophilus proteome associated with reduced hydration water may be the keys to the molecular adaptation of the cells to high hydrostatic pressure.
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
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
Pressure-induced structural change from hexagonal to fcc metal lattice in scandium trihydride

International Nuclear Information System (INIS)

Ohmura, A.; Machida, A.; Watanuki, T.; Aoki, K.; Nakano, S.; Takemura, K.

2007-01-01

We synthesized scandium hydrides by hydrogenation of a scandium foil with hydrogen fluid under high pressure at ambient temperature. Scandium dihydride (ScH 2 ) and trihydride (ScH 3 ) were prepared near 4 and 5 GPa, respectively. The hydrogenation process and pressure-induced structural changes in ScH 3 were investigated by synchrotron radiation X-ray diffraction measurements up to 54.7 GPa. A structural transition from hexagonal to the fcc lattice began at 30 GPa and was completed at 46 GPa via an intermediate state similar to those reported for other hexagonal trihydrides. The intermediate state was not interpreted in terms of a coexisting state for the low-pressure hexagonal and the high-pressure fcc structures. The onset transition pressure of ScH 3 supported the previously proposed relation that the hexagonal-fcc transition pressure is inversely proportional to the ionic radius of the trihydride
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.)
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
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
High-frequency dynamics of the glass former dibutylphthalate under pressure

International Nuclear Information System (INIS)

Mermet, A.; Krisch, M.; Duval, E.; Polian, A.

2002-01-01

The high-frequency dynamics of a fragile molecular glass former (dibutylphthalate) was studied through inelastic x-ray scattering (IXS), as a function of pressure and temperature. The mesoscopic structural arrest associated with the glass transition process was tracked by following upon cooling the inelastic excitations at fixed Q points in the dispersion curves, at ambient pressure and 2 kbar. The application of pressure to this system induces an offset between the macroscopic glass transition temperature T g and the mesoscopic glass transition temperature, as determined from IXS. The concomitant fragility decrease of dibutylphthalate under pressure unveils that the stronger the glass former is, the more its mesoscopic dynamics differ from the macroscopic regime. This trend is interpreted as the signature of a nanoscopic inhomogeneous elastic network. Further aspects of this system are obtained when studying the temperature dependence of its nonergodicity factor f Q (T). The chemical specificity of the molecule is suggested to be responsible for the nonobservation of a critical temperature T c in dibutylphthalate up to ∼300 K
Effects of Abrupt Variations of Solar Wind Dynamic Pressure on the High-Latitude Ionosphere

Directory of Open Access Journals (Sweden)

Igino Coco

2011-01-01

Full Text Available We show the results of a statistical study on the effects in the high-latitude ionosphere of abrupt variations of solar wind dynamic pressure, using Super Dual Auroral Radar Network (SuperDARN data in both hemispheres. We find that, during periods of quiet ionospheric conditions, the amount of radar backscatter increases when a variation in the dynamic pressure occurs, both positive (increase of the pressure and negative (decrease of the pressure. We also investigate the behaviour of the Cross-Polar Cap Potential (CPCP during pressure variations and show preliminary results.
Properties of molecular solids and fluids at high pressures and temperatures. [Final report

International Nuclear Information System (INIS)

Etters, R.D.

1985-01-01

Equilibrium structures and orientations, lattice vibrational and librational model frequencies, intramolecular vibron mode frequencies, sound velocities, equations of state, compressibilities, and structural and orientational phase transitions in molecular solids are determined over a wide range of pressures and temperatures. In the high temperature fluid phase the equations of state, vibron frequencies, the melting transition, specific heats, compressibilities, second virial coefficients, viscosities and other transport properties, and the nature of orientational and magnetic correlations are determined. The techniques used include several strategies to optimize multi-dimensional functions as a means to determine equilibrium structures and orientations, self consistent phonon lattice dynamics methods, constant pressure and constant volume Monte-Carlo strategies with continuously deformable boundary conditions, mean field approximations, and classical perturbation methods. Systems studied include N 2 , O 2 , CO, CO 2 , F 2 , N 2 O, benzine, nitromethane, HCL, HBr, and H 2 . 50 refs., 4 figs
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)
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.

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.
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
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.
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
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)
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.
Large-amplitude superexchange of high-spin fermions in optical lattices

International Nuclear Information System (INIS)

Jürgensen, Ole; Heinze, Jannes; Lühmann, Dirk-Sören

2013-01-01

We show that fermionic high-spin systems with spin-changing collisions allow one to monitor superexchange processes in optical superlattices with large amplitudes and strong spin fluctuations. By investigating the non-equilibrium dynamics, we find a superexchange dominated regime at weak interactions. The underlying mechanism is driven by an emerging tunneling-energy gap in shallow few-well potentials. As a consequence, the interaction-energy gap that is expected to occur only for strong interactions in deep lattices is re-established. By tuning the optical lattice depth, a crossover between two regimes with negligible particle number fluctuations is found: firstly, the common regime with vanishing spin-fluctuations in deep lattices and, secondly, a novel regime with strong spin fluctuations in shallow lattices. We discuss the possible experimental realization with ultracold 40 K atoms and observable quantities in double wells and two-dimensional plaquettes. (paper)
Analytical evaluation on dynamical response characteristics of reduced-moderation water reactor with tight-lattice core under natural circulation core cooling

International Nuclear Information System (INIS)

Ishikawa, Nobuyuki; Okubo, Tsutomu

2009-01-01

The time-domain analyses with TRAC-BF1 code were performed for clarifying the dynamical response characteristics of the reduced-moderation water reactor (RMWR) with tight-lattice core configuration. The response characteristics were evaluated based on the step response basically utilized for dynamical system evaluation. As for the most fundamental dynamical characteristics, the channel flow response characteristics of single fuel assembly were evaluated. In the evaluation, the appropriate single-phase pressure drop setting at the inlet orifice was determined in terms of response stability from the design viewpoint. In addition, from the investigation on the relation of the response and transit time of coolant, it is confirmed that the channel flow response of RMWR is dominated by the transit time of vapor phase resulting from a high void fraction operation condition. As for a natural circulation flow response, it is clarified that the response is strongly influenced by the effect of two-phase pressure loss owing to a high void fraction condition. The reactor power response with reactivity feedback shows quite stable response characteristics on account of the small absolute value of void reactivity coefficient.
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)
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.
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.
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
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.
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.
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.
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
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
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.
Pressure induced valence transitions in the Anderson lattice model

International Nuclear Information System (INIS)

Bernhard, B.H.; Coqblin, B.

2009-01-01

We apply the equation of motion method to the Anderson lattice model, which describes the physical properties of heavy fermion compounds. In particular, we focus here on the variation of the number of f electrons with pressure, associated to the crossover from the Kondo regime to the intermediate valence regime. We treat here the non-magnetic case and introduce an improved approximation, which consists of an alloy analogy based decoupling for the Anderson lattice model. It is implemented by partial incorporation of the spatial correlations contained in higher-order Green's functions involved in the problem that have been formerly neglected. As it has been verified in the framework of the Hubbard model, the alloy analogy avoids the breakdown of sum rules and is more appropriate to explore the asymmetric case of the periodic Anderson Hamiltonian. The densities of states for a simple cubic lattice are calculated for various values of the model parameters V, t, E f , and U.
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.

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
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
Influence of hydrostatic pressure on BCC-lattice parameter in molybdenum, niobium and vanadium with rhenium solid solutions

International Nuclear Information System (INIS)

Smol'yaninova, Eh.A.; Stribuk, E.K.; Tyavlovskij, V.I.

1987-01-01

Data on the effect of 1.8GPa hydrostatic pressure on bcc lattice parameters of solid solutions in Mo-Re, Nb-Re, V-re systems are presented. It is shown that after the application hydrostatic pressure a decrease in bcc lattice parameter is observed and the greatest change in the lattice parameter takes place in bcc of solid solutions in the Nb-Re system (DELTA A ∼ 0.0035 nm). Analysis of the experimental data obtained on the basis of calculations made for packing density change in the above-mentioned solid solutions under the pressure is carried out
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.
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
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.
Design study on a high brilliance lattice of the PF storage ring

International Nuclear Information System (INIS)

Katoh, M.; Araki, A.; Kobayashi, Y.; Hori, Y.

1994-01-01

A high brilliance lattice of the PF storage ring is proposed. A small beam emittance of 27 nm-rad (about one fifth of the present value) can be achieved by doubling the number of the quadrupoles in the FODO cells. This emittance reduction will result in ten times brighter synchrotron light from the existing insertion devices. The problems incidental to the low emittance lattice, the small dynamic aperture and the short Touschek lifetime, will be discussed. (author)
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.)
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
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.
High hydrostatic pressure specifically affects molecular dynamics and shape of low-density lipoprotein particles

Science.gov (United States)

Golub, M.; Lehofer, B.; Martinez, N.; Ollivier, J.; Kohlbrecher, J.; Prassl, R.; Peters, J.

2017-04-01

Lipid composition of human low-density lipoprotein (LDL) and its physicochemical characteristics are relevant for proper functioning of lipid transport in the blood circulation. To explore dynamical and structural features of LDL particles with either a normal or a triglyceride-rich lipid composition we combined coherent and incoherent neutron scattering methods. The investigations were carried out under high hydrostatic pressure (HHP), which is a versatile tool to study the physicochemical behavior of biomolecules in solution at a molecular level. Within both neutron techniques we applied HHP to probe the shape and degree of freedom of the possible motions (within the time windows of 15 and 100 ps) and consequently the flexibility of LDL particles. We found that HHP does not change the types of motion in LDL, but influences the portion of motions participating. Contrary to our assumption that lipoprotein particles, like membranes, are highly sensitive to pressure we determined that LDL copes surprisingly well with high pressure conditions, although the lipid composition, particularly the triglyceride content of the particles, impacts the molecular dynamics and shape arrangement of LDL under pressure.
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)
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.
Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation

Energy Technology Data Exchange (ETDEWEB)

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

2016-05-23

Ab-initio total energy calculations have been performed in lutetium nitride (LuN) as a function of hydrostatic compression to understand the high pressure behavior of this compound. Our calculations predict a phase transition from ambient rocksalt type structure (B1 phase) to a tetragonal structure (B10 phase) at ~ 240 GPa. The phase transition has been identified as first order in nature with volume discontinuity of ~ 6%. The predicted high pressure phase has been found to be stable up to at least 400 GPa, the maximum pressure up to which calculations have been performed.Further, to substantiate the results of static lattice calculations analysis of lattice dynamic stability of B1 and B10 phase has been carried out at different pressures. Apart from this, we have analyzed the lattice dynamic stability CsCl type (B2) phase around the 240 GPa, the pressure reported for B1 to B2 transition in previous all-electron calculations by Gupta et al. 2013. We find that the B2 structure is lattice dynamically unstable at this pressure and remains unstable up to ~ 400 GPa, ruling out the possibility of B1 to B2 phase transition at least up to ~ 400 GPa. Further, the theoretically determined equation of state has been utilized to derive various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus of B1 phase at ambient conditions.
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.)
Lattice Boltzmann equation calculation of internal, pressure-driven turbulent flow

International Nuclear Information System (INIS)

Hammond, L A; Halliday, I; Care, C M; Stevens, A

2002-01-01

We describe a mixing-length extension of the lattice Boltzmann approach to the simulation of an incompressible liquid in turbulent flow. The method uses a simple, adaptable, closure algorithm to bound the lattice Boltzmann fluid incorporating a law-of-the-wall. The test application, of an internal, pressure-driven and smooth duct flow, recovers correct velocity profiles for Reynolds number to 1.25 x 10 5 . In addition, the Reynolds number dependence of the friction factor in the smooth-wall branch of the Moody chart is correctly recovered. The method promises a straightforward extension to other curves of the Moody chart and to cylindrical pipe flow
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 ...
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 ...
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)
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.

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.
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
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.
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
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.
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
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
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
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.
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...
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.
Novel and Efficient Methods for Calculating Pressure in Polymer Lattice Models

Science.gov (United States)

Zhang, Pengfei; Wang, Qiang

2014-03-01

Pressure calculation in polymer lattice models is an important but nontrivial subject. The three existing methods - thermodynamic integration, repulsive wall, and sedimentation equilibrium methods - all have their limitations and cannot be used to accurately calculate the pressure at all polymer volume fractions φ. Here we propose two novel methods. In the first method, we combine Monte Carlo simulation in an expanded grand-canonical ensemble with the Wang-Landau - Optimized Ensemble (WL-OE) simulation to calculate the pressure as a function of polymer volume fraction, which is very efficient at low to intermediate φ and exhibits negligible finite-size effects. In the second method, we introduce a repulsive plane with bridging bonds, which is similar to the repulsive wall method but eliminates its confinement effects, and estimate the two-dimensional density of states (in terms of the number of bridging bonds and the contact number) using the 1/ t version of Wang-Landau algorithm. This works well at all φ, especially at high φ where all the methods involving chain insertion trial moves fail.
Polar Coordinate Lattice Boltzmann Kinetic Modeling of Detonation Phenomena

International Nuclear Information System (INIS)

Lin Chuan-Dong; Li Ying-Jun; Xu Ai-Guo; Zhang Guang-Cai

2014-01-01

A novel polar coordinate lattice Boltzmann kinetic model for detonation phenomena is presented and applied to investigate typical implosion and explosion processes. In this model, the change of discrete distribution function due to local chemical reaction is dynamically coupled into the modified lattice Boltzmann equation which could recover the Navier—Stokes equations, including contribution of chemical reaction, via the Chapman—Enskog expansion. For the numerical investigations, the main focuses are the nonequilibrium behaviors in these processes. The system at the disc center is always in its thermodynamic equilibrium in the highly symmetric case. The internal kinetic energies in different degrees of freedom around the detonation front do not coincide. The dependence of the reaction rate on the pressure, influences of the shock strength and reaction rate on the departure amplitude of the system from its local thermodynamic equilibrium are probed. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)
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
Ultrafast dynamics in CeTe{sub 3} near the pressure-induced charge-density-wave transition

Energy Technology Data Exchange (ETDEWEB)

Tauch, Jonas; Obergfell, Manuel [Department of Physics and Center for Applied Photonics, University of Konstanz (Germany); Schaefer, Hanjo [Department of Physics and Center for Applied Photonics, University of Konstanz (Germany); Institute of Physics, Ilmenau University of Technology (Germany); Demsar, Jure [Department of Physics and Center for Applied Photonics, University of Konstanz (Germany); Institute of Physics, Ilmenau University of Technology (Germany); Institute of Physics, Johannes Gutenberg-University Mainz (Germany); Giraldo, Paula; Fisher, Ian R. [Geballe Laboratory for Advanced Materials and Department of Applied Physics, Stanford University (United States); Pashkin, Alexej [Department of Physics and Center for Applied Photonics, University of Konstanz (Germany); Helmholtz-Zentrum Dresden-Rossendorf (Germany)

2015-07-01

Femtosecond pump-probe spectroscopy is an efficient tool for studying ultrafast dynamics in strongly correlated electronic systems, in particular, compounds with a charge-density-wave (CDW) order. Application of external pressure often leads to a suppression of a CDW state due to an impairment of the Fermi surface nesting. We combine time-resolved optical spectroscopy and diamond anvil cell technology to study electron and lattice dynamics in tri-telluride compound CeTe{sub 3}. Around pressures of 4 GPa we observe a gradual vanishing of the relaxation process related to the recombination of the photoexcited quasiparticles. The coherent oscillations of the phonon modes coupled to the CDW order parameter demonstrate even more dramatic suppression with increasing pressure. These observations clearly indicate a transition into the metallic state of CeTe{sub 3} induced by the external pressure.
Advanced lattice Boltzmann scheme for high-Reynolds-number magneto-hydrodynamic flows

Science.gov (United States)

De Rosis, Alessandro; Lévêque, Emmanuel; Chahine, Robert

2018-06-01

Is the lattice Boltzmann method suitable to investigate numerically high-Reynolds-number magneto-hydrodynamic (MHD) flows? It is shown that a standard approach based on the Bhatnagar-Gross-Krook (BGK) collision operator rapidly yields unstable simulations as the Reynolds number increases. In order to circumvent this limitation, it is here suggested to address the collision procedure in the space of central moments for the fluid dynamics. Therefore, an hybrid lattice Boltzmann scheme is introduced, which couples a central-moment scheme for the velocity with a BGK scheme for the space-and-time evolution of the magnetic field. This method outperforms the standard approach in terms of stability, allowing us to simulate high-Reynolds-number MHD flows with non-unitary Prandtl number while maintaining accuracy and physical consistency.
Pressure dependence of the Raman spectrum, lattice parameters and superconducting critical temperature of MgB2: evidence for pressure-driven phonon-assisted electronic topological transition

International Nuclear Information System (INIS)

Goncharov, A.F.; Struzhkin, V.V.

2003-01-01

We overview recent high-pressure studies of high-temperature superconductor MgB 2 by Raman scattering technique combined with measurements of superconducting critical temperature T c and lattice parameters up to 57 GPa. An anomalously broadened Raman band at 620 cm -1 is observed and assigned to the in-plane boron stretching E 2g mode. It exhibits a large Grueneisen parameter indicating that the vibration is highly anharmonic. The pressure dependencies of the E 2g mode and T c reveal anomalies at 15-22 GPa (isotope dependent). The anharmonic character of the E 2g phonon mode, its anomalous pressure dependence, and also that for T c are interpreted as a result of a phonon-assisted Lifshitz electronic topological transition
Radiation Pressure in a Rubidium Optical Lattice: An Atomic Analog to the Photorefractive Effect

International Nuclear Information System (INIS)

Guibal, S.; Mennerat-Robilliard, C.; Larousserie, D.; Triche, C.; Courtois, J.; Grynberg, G.

1997-01-01

Probe gain in a rubidium optical lattice is observed when the probe and lattice beams have identical frequencies. This effect is shown to arise from the radiation pressure that shifts the atomic density distribution with respect to the optical potential. This effect is compared with two-beam coupling in photorefractive materials. The experimental results obtained by changing the parameters of the optical lattice (intensity, detuning, periodicity) are in reasonable agreement with numerical simulations based on the model case of a 1/2→3/2 atomic transition. copyright 1997 The American Physical Society
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.)
Effects of hydrostatic pressure on spin-lattice coupling in two-dimensional ferromagnetic Cr2Ge2Te6

Science.gov (United States)

Sun, Y.; Xiao, R. C.; Lin, G. T.; Zhang, R. R.; Ling, L. S.; Ma, Z. W.; Luo, X.; Lu, W. J.; Sun, Y. P.; Sheng, Z. G.

2018-02-01

Spin-lattice coupling plays an important role in both formation and understanding of the magnetism in two-dimensional magnetic semiconductors (2DMS). In this paper, the steady pressure effects on the lattice structure, Raman resonances, and magnetization of a 2DMS Cr2Ge2Te6 have been studied by both experiments and first principles calculations. It is found that the bond length of Cr-Cr decreases, the angle of Cr-Te-Cr diverges from 90°, and the Raman modes Eg3 and Ag1 show an increase with the application of external pressure. Consequently, the magnetic phase transition temperature TC decreases from 66.6 K to 60.6 K (˜9%) as the pressure increases from 0 to 1 GPa. These pressure effects not only confirm the existence of strong spin-lattice coupling but also reveal the detailed information about the lattice deformation effect on the magnetic properties in such 2DMS, which would be a benefit for the further understanding and manipulation of the magnetism in 2D materials.

Structural and electronic properties of high pressure phases of lead chalcogenides

Science.gov (United States)

Petersen, John; Scolfaro, Luisa; Myers, Thomas

2012-10-01

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

Energy Technology Data Exchange (ETDEWEB)

Sun, Yipeng; Borland, M.; Lindberg, R.; Sajaev, V.

2017-06-25

A 67-pm hybrid-seven-bend achromat (H7BA) lattice is being proposed for a future Advanced Photon Source (APS) multi-bend-achromat (MBA) upgrade project. This lattice design pushes for smaller emittance and requires use of a swap-out (on-axis) injection scheme due to limited dynamic acceptance. Alternate lattice design work has also been performed for the APS upgrade to achieve better beam dynamics performance than the nominal APS MBA lattice, in order to allow off-axis accumulation. Two such alternate H7BA lattice designs, which target a still-low emittance of 90 pm, are discussed in detail in this paper. Although the single-particle-dynamics performance is good, simulations of collective effects indicate that surprising difficulty would be expected accumulating high single-bunch charge in this lattice. The brightness of the 90-pm lattice is also a factor of two lower than the 67-pm H7BA lattice.
High pressure studies of ionic conductivity in solids

International Nuclear Information System (INIS)

Samara, G.A.

1979-01-01

The pressure dependence of the ionic conductivity provides information about the volume relaxation associated with the formation of lattice defects as well as with the diffusive motion of these defects, and thereby helps elucidate the conduction process. Pressure results on a variety of crystals will be discussed with emphasis on recent results on crystals with large lattice polarizabilities and soft phonon modes. Pressure is shown to be an important--sometimes essential, variable in the study of ionic transport processes
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.)
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
High-pressure and high-temperature physical properties of half-metallic full-Heusler alloy Mn{sub 2}RuSi by first-principles and quasi-harmonic Debye model

Energy Technology Data Exchange (ETDEWEB)

Song, Ting [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050 (China); School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Ma, Qin, E-mail: maqin_lut@yeah.net [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050 (China); Sun, Xiao-Wei [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Liu, Zi-Jiang [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Department of Physics, Lanzhou City University, Lanzhou 730070 (China); Wei, Xiao-Ping [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Tian, Jun-Hong [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China)

2017-02-15

First-principles calculations based on density functional theory and quasi-harmonic Debye model are used to investigate the high-pressure and high-temperature physical properties, including the lattice constant, magnetic moment, density of states, pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, and Grüneisen parameter for the new Mn-based full-Heusler alloy Mn{sub 2}RuSi in CuHg{sub 2}Ti-type structure. The optimized equilibrium lattice constant is consistent with experimental and other theoretical results. The calculated total spin magnetic moment remains an integral value of 2.0 μ{sub B} in the lattice constant range of 5.454–5.758 Å, and then decreases very slowly with the decrease of lattice constant to 5.333 Å. By the spin resolved density of states calculations, we have shown that Mn{sub 2}RuSi compound presents half-metallic ferrimagnetic properties under the equilibrium lattice constant. The effects of temperature and pressure on bulk modulus, thermal expansivity, heat capacity, and Grüneisen parameter are opposite, which are consistent with a compression rate of volume. Furthermore, the results show that the effect of temperature is larger than pressure for heat capacity and the effect of high temperature and pressure on thermal expansion coefficient is small. All the properties of Mn{sub 2}RuSi alloy are summarized in the pressure range of 0–100 GPa and the temperature up to 1200 K. - Highlights: • High-pressure and high-temperature physical properties of Mn2RuSi were investigated. • Ferrimagnetic ground state has been confirmed in Mn2RuSi alloy. • The first-principle calculations and quasi-harmonic Debye model were used. • The pressure up to 100 GPa and the temperature up to 1200 K.
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
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)
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
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.
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.
Spatiotemporal complexity in coupled map lattices

International Nuclear Information System (INIS)

Kaneko, Kunihiko

1986-01-01

Some spatiotemporal patterns of couple map lattices are presented. The chaotic kink-like motions are shown for the phase motion of the coupled circle lattices. An extension of the couple map lattice approach to Hamiltonian dynamics is briefly reported. An attempt to characterize the high-dimensional attractor by the extension of the correlation dimension is discussed. (author)
Unconventional spin dynamics in the honeycomb-lattice material α -RuCl3 : High-field electron spin resonance studies

Science.gov (United States)

Ponomaryov, A. N.; Schulze, E.; Wosnitza, J.; Lampen-Kelley, P.; Banerjee, A.; Yan, J.-Q.; Bridges, C. A.; Mandrus, D. G.; Nagler, S. E.; Kolezhuk, A. K.; Zvyagin, S. A.

2017-12-01

We present high-field electron spin resonance (ESR) studies of the honeycomb-lattice material α -RuCl3 , a prime candidate to exhibit Kitaev physics. Two modes of antiferromagnetic resonance were detected in the zigzag ordered phase, with magnetic field applied in the a b plane. A very rich excitation spectrum was observed in the field-induced quantum paramagnetic phase. The obtained data are compared with the results of recent numerical calculations, strongly suggesting a very unconventional multiparticle character of the spin dynamics in α -RuCl3 . The frequency-field diagram of the lowest-energy ESR mode is found consistent with the behavior of the field-induced energy gap, revealed by thermodynamic measurements.
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)

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
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.
Pressure drop characteristics in tight-lattice bundles for reduced-moderation water reactors

International Nuclear Information System (INIS)

Tamai, Hidesada; Kureta, Masatoshi; Yoshida, Hiroyuki; Akimoto, Hajime

2004-01-01

The reduced-moderation water reactor (RMWR) consists of several distinctive structures; a triangular tight-lattice configuration and a double-flat core. In order to design the RMWR core from the point of view of thermal-hydraulics, an evaluation method on pressure drop characteristics in the rod bundles at the tight-lattice configuration is required. In this study, calculated results by the Martinelli-Nelson's and Hancox's correlations were compared with experimental results in 4 x 5 rod bundles and seven-rod bundles. Consequently, the friction loss in two-phase flows becomes smaller at the tight-lattice configuration with the hydraulic diameter less than about 3 mm. This reason is due to the difference of the configuration between the multi-rod bundle and the circular tube and due to the effect of the small hydraulic diameter on the two-phase multiplier. (author)
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.
Design Considerations for Remote High-Speed Pressure Measurements of Dynamic Combustion Phenomena

Energy Technology Data Exchange (ETDEWEB)

Straub, D.L.; Ferguson, D.H.; Rohrssen, Robert (West Virginia University, Morgantown, WV); Perez, Eduardo (West Virginia University, Morgantown, WV)

2007-01-01

As gas turbine combustion systems evolve to achieve ultra-low emission targets, monitoring and controlling dynamic combustion processes becomes increasingly important. These dynamic processes may include flame extinction, combustion-driven instabilities, or other dynamic combustion phenomena. Pressure sensors can be incorporated into the combustor liner design, but this approach is complicated by the harsh operating environment. One practical solution involves locating the sensor in a more remote location, such as outside the pressure casing. The sensor can be connected to the measurement point by small diameter tubing. Although this is a practical approach, the dynamics of the tubing can introduce significant errors into the pressure measurement. This paper addresses measurement errors associated with semi-infinite coil remote sensing setups and proposes an approach to improve the accuracy of these types of measurements.
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.
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.
Measurement of Dynamic Urethral Pressures with a High Resolution Manometry System in Continent and Incontinent Women

Science.gov (United States)

Kirby, Anna C; Tan-Kim, Jasmine; Nager, Charles W.

2015-01-01

Objectives Female stress urinary incontinence (SUI) is caused by urethral dysfunction during dynamic conditions, but current technology has limitations in measuring urethral pressures under dynamic conditions. An 8-French high resolution manometry catheter (HRM) currently in clinical use in gastroenterology may accurately measure urethral pressures under dynamic conditions because it has a 25ms response rate and circumferential pressure sensors along the length of the catheter (ManoScan® ESO, Given Imaging). We evaluated the concordance, repeatability, and tolerability of this catheter. Methods We measured resting, cough, and strain maximum urethral closure pressures (MUCPs) using HRM and measured resting MUCPs with water perfusion side-hole catheter urethral pressure profilometry (UPP) in 37 continent and 28 stress incontinent subjects. Maneuvers were repeated after moving the HRM catheter along the urethral length to evaluate whether results depend on catheter positioning. Visual analog pain scores evaluated the comfort of HRM compared to UPP. Results The correlation coefficient for resting MUCPs measured by HRM vs. UPP was high (r = 0.79, prest, cough, and strain with HRM: r= 0.92, 0.89, and 0.89. Mean MUCPs (rest, cough, strain) were higher in continent than incontinent subjects (all p continent subjects during cough and strain maneuvers compared to rest. Conclusions This preliminary study shows that HRM is concordant with standard technology, repeatable, and well tolerated in the urethra. Incontinent women have more impairment of their urethral closure pressures during cough and strain than continent women. PMID:25185595
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''.
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
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.
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
Dynamic Increase Factors for High Performance Concrete in Compression using Split Hopkinson Pressure Bar

DEFF Research Database (Denmark)

Riisgaard, Benjamin; Ngo, Tuan; Mendis, Priyan

2007-01-01

This paper provides dynamic increase factors (DIF) in compression for two different High Performance Concretes (HPC), 100 MPa and 160 MPa, respectively. In the experimental investigation 2 different Split Hopkinson Pressure Bars are used in order to test over a wide range of strain rates, 100 sec1...... to 700 sec-1. The results are compared with the CEB Model Code and the Spilt Hopkinson Pressure Bar technique is briefly de-scribed....
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.
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
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.
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.
Fluid Dynamics of Pressurized, Entrained Coal Gasifiers

International Nuclear Information System (INIS)

1997-01-01

Pressurized, entrained gasification is a promising new technology for the clean and efficient combustion of coal. Its principle is to operate a coal gasifier at a high inlet gas velocity to increase the inflow of reactants, and at an elevated pressure to raise the overall efficiency of the process. Unfortunately, because of the extraordinary difficulties involved in performing measurements in hot, pressurized, high-velocity pilot plants, its fluid dynamics are largely unknown. Thus the designer cannot predict with certainty crucial phenomena like erosion, heat transfer and solid capture. In this context, we are conducting a study of the fluid dynamics of Pressurized Entrained Coal Gasifiers (PECGs). The idea is to simulate the flows in generic industrial PECGs using dimensional similitude. To this end, we employ a unique entrained gas-solid flow facility with the flexibility to recycle--rather than discard--gases other than air. By matching five dimensionless parameters, suspensions in mixtures of helium, carbon dioxide and sulfur hexafluoride simulate the effects of pressure and scale-upon the fluid dynamics of PECGs. Because it operates under cold, atmospheric conditions, the laboratory facility is ideal for detailed measurements
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
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.

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.)
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.)
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.)
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
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.
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)
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)
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...
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
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.
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
Generalized Kapchinskij-Vladimirskij Distribution and Envelope Equation for High-intensity Beams in a Coupled Transverse Focusing Lattice

International Nuclear Information System (INIS)

Qin, Hong; Chung, Moses; Davidson, Ronald C.

2009-01-01

In an uncoupled lattice, the Kapchinskij-Vladimirskij (KV) distribution function first analyzed in 1959 is the only known exact solution of the nonlinear Vlasov-Maxwell equations for high- intensity beams including self-fields in a self-consistent manner. The KV solution is generalized here to high-intensity beams in a coupled transverse lattice using the recently developed generalized Courant-Snyder invariant for coupled transverse dynamics. This solution projects to a rotating, pulsating elliptical beam in transverse configuration space, determined by the generalized matrix envelope equation.
Using pressure square-like wave to measure the dynamic characteristics of piezoelectric pressure sensor

International Nuclear Information System (INIS)

Han, L-L; Tsung, T-T; Chen, L-C; Chang Ho; Jwo, C-S

2005-01-01

Piezoelectric pressure sensors are commonly used to measuring the dynamic characteristics in a hydraulic system. The dynamic measurements require a pressure sensor which has a high response rate. In this paper, we proposed use of a pressure square wave to excite the piezoelectric pressure sensor. Experimental frequencies are 0.5, 1.0, 1.5, and 2.0 kHz at 10, 15, 20 bar, respectively. Results show that the waveform of time-domain and frequencydomain response are quite different under above testing conditions. The higher the frequencies tested, the faster the pressure-rise speeds obtained. Similarly, the higher the testing pressure, the shorter the rise time attained
Frustrated lattices of Ising chains

International Nuclear Information System (INIS)

Kudasov, Yurii B; Korshunov, Aleksei S; Pavlov, V N; Maslov, Dmitrii A

2012-01-01

The magnetic structure and magnetization dynamics of systems of plane frustrated Ising chain lattices are reviewed for three groups of compounds: Ca 3 Co 2 O 6 , CsCoCl 3 , and Sr 5 Rh 4 O 12 . The available experimental data are analyzed and compared in detail. It is shown that a high-temperature magnetic phase on a triangle lattice is normally and universally a partially disordered antiferromagnetic (PDA) structure. The diversity of low-temperature phases results from weak interactions that lift the degeneracy of a 2D antiferromagnetic Ising model on the triangle lattice. Mean-field models, Monte Carlo simulation results on the static magnetization curve, and results on slow magnetization dynamics obtained with Glauber's theory are discussed in detail. (reviews of topical problems)
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.
Evidence for photo-induced monoclinic metallic VO2 under high pressure

International Nuclear Information System (INIS)

Hsieh, Wen-Pin; Mao, Wendy L.; Trigo, Mariano; Reis, David A.; Andrea Artioli, Gianluca; Malavasi, Lorenzo

2014-01-01

We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M 1 )-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M 1 ) phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions
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.
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
Entropy favours open colloidal lattices

Science.gov (United States)

Mao, Xiaoming; Chen, Qian; Granick, Steve

2013-03-01

Burgeoning experimental and simulation activity seeks to understand the existence of self-assembled colloidal structures that are not close-packed. Here we describe an analytical theory based on lattice dynamics and supported by experiments that reveals the fundamental role entropy can play in stabilizing open lattices. The entropy we consider is associated with the rotational and vibrational modes unique to colloids interacting through extended attractive patches. The theory makes predictions of the implied temperature, pressure and patch-size dependence of the phase diagram of open and close-packed structures. More generally, it provides guidance for the conditions at which targeted patchy colloidal assemblies in two and three dimensions are stable, thus overcoming the difficulty in exploring by experiment or simulation the full range of conceivable parameters.
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...

Research on pipeline leak detection method based on pressure and dynamic pressure

Energy Technology Data Exchange (ETDEWEB)

Wang, Likun; Xiong, Min; Zhao, Jinyun; Wang, Hongchao; Xu, Bin; Yu, DongLiang; Sun, Yi; Cai, Yongjun [RnD center of PetroChina Pipeline Company, Langfang, Hebei, (China)

2010-07-01

Pipeline leakages are very frequent and need to be detected as fast as possible to avoid safety and environment issues. Many leakage detection processes have been developed. Acoustic wave methods based on static pressure and dynamic pressure are both used for pipeline leakage detection. This study investigated a new pipeline leak detection method based on joint pressure and dynamic pressure. A dynamic pressure transmitter was designed based on a piezoelectric dynamic pressure sensor. The study showed that the dynamic pressure signal should be used for pipeline leak detection with a quick-change in pipeline internal pressure, while the static pressure signal provides better results with a slow-change of pipeline internal pressure. The in-field results showed that the location error of dynamic pressure is reduced to 80 m with a leakage ratio of 0.6 % pipeline throughput.
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.
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
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.
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.
Lattice Boltzmann simulations of pressure-driven flows in microchannels using Navier–Maxwell slip boundary conditions

KAUST Repository

Reis, Tim

2012-01-01

We present lattice Boltzmann simulations of rarefied flows driven by pressure drops along two-dimensional microchannels. Rarefied effects lead to non-zero cross-channel velocities, nonlinear variations in the pressure along the channel. Both effects are absent in flows driven by uniform body forces. We obtain second-order accuracy for the two components of velocity the pressure relative to asymptotic solutions of the compressible Navier-Stokes equations with slip boundary conditions. Since the common lattice Boltzmann formulations cannot capture Knudsen boundary layers, we replace the usual discrete analogs of the specular diffuse reflection conditions from continuous kinetic theory with a moment-based implementation of the first-order Navier-Maxwell slip boundary conditions that relate the tangential velocity to the strain rate at the boundary. We use these conditions to solve for the unknown distribution functions that propagate into the domain across the boundary. We achieve second-order accuracy by reformulating these conditions for the second set of distribution functions that arise in the derivation of the lattice Boltzmann method by an integration along characteristics. Our moment formalism is also valuable for analysing the existing boundary conditions. It reveals the origin of numerical slip in the bounce-back other common boundary conditions that impose conditions on the higher moments, not on the local tangential velocity itself. © 2012 American Institute of Physics.
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 ...
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
Formation of nanocrystalline MgB sub 2 under high pressure

CERN Document Server

Sun, L; Kikegawa, T; Cao, L; Zhan, Z; Wu, Q; Wu, X; Wang, W

2002-01-01

The microstructural features of MgB sub 2 at ambient pressure and high pressure have been investigated by means of in situ synchrotron radiation x-ray diffraction and transmission electron microscopy (TEM). The x-ray diffraction measurements indicated that nanocrystalline MgB sub 2 formed in the pressure range of 26.3-30.2 GPa. TEM investigations reveal complex structure domains with evident lattice distortion in the relevant samples. The superconductivity of nanocrystalline MgB sub 2 was measured and compared with that of the starting sample of MgB sub 2.
High-pressure Raman study of vibrational spectra in crystalline acetanilide

Science.gov (United States)

Sakai, Masamichi; Kuroda, Noritaka; Nishina, Yuichiro

1993-01-01

We have studied the effect of pressure on the low-frequency lattice modes and the amide-I (N-CO stretching) vibrational modes in crystalline acetanilide (C6H5NHCOCH3) in the temperature range 80-300 K by means of Raman spectroscopy. The Raman intensity of the 1650-cm-1 band, which appears upon cooling, is enhanced by applying pressure. The energy difference between the amide-I phonon (Ag mode) and the 1650-cm-1 bands does not change appreciably under pressure up to at least 4 GPa. These results are analyzed in terms of the self-trapped model in which a single lattice mode couples with the amide-I excitation by taking into account the effect of pressure on the low-frequency lattice modes and on the dipole-dipole interactions associated with the amide-I vibration. A band is observed at 30 cm-1 below the amide-I phonon band at low temperatures with a pressure above ~2 GPa.
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.
Temperature- and pressure-dependent lattice behaviour of RbFe(MoO4)(2)

DEFF Research Database (Denmark)

Waskowska, A.; Gerward, Leif; Olsen, J. S.

2010-01-01

Trigonal RbFe(MoO4)(2) is a quasi-two-dimensional antiferromagnet on a triangular lattice below T-N = 3.8 K, The crystal exhibits also a structural phase transition at T-c = 190 K related to symmetry change from Pm1 to P. We present the temperature-and pressure-dependent characteristics...
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.
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.
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.)
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.)
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...
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
Measurement of dynamic urethral pressures with a high-resolution manometry system in continent and incontinent women.

Science.gov (United States)

Kirby, Anna C; Tan-Kim, Jasmine; Nager, Charles W

2015-01-01

Female stress urinary incontinence is caused by urethral dysfunction during dynamic conditions, but current technology has limitations in measuring urethral pressures under these conditions. An 8-French high-resolution manometry (HRM) catheter currently in clinical use in gastroenterology may accurately measure urethral pressures under dynamic conditions because it has a 25-millisecond response rate and circumferential pressure sensors along the length of the catheter (ManoScan ESO; Given Imaging, Yoqneam, Israel). We evaluated the concordance, repeatability, and tolerability of this catheter. We measured resting, cough, and strain maximum urethral closure pressures (MUCPs) using HRM and measured resting MUCPs with water-perfusion side-hole catheter urethral pressure profilometry (UPP) in 37 continent and 28 stress-incontinent subjects. Maneuvers were repeated after moving the HRM catheter along the urethral length to evaluate whether results depend on catheter positioning. Visual analog pain scores evaluated the comfort of HRM compared to UPP. The correlation coefficient for resting MUCPs measured by HRM versus UPP was high (r = 0.79, P rest, cough, and strain with HRM: r = 0.92, 0.89, and 0.89. Mean MUCPs (rest, cough, and strain) were higher in continent than in incontinent subjects (all P continent subjects during cough and strain maneuvers compared to rest. This preliminary study shows that HRM is concordant with standard technology, repeatable, and well tolerated in the urethra. Incontinent women have more impairment of their urethral closure pressures during cough and strain than continent women.
Lattice Design in High-energy Particle Accelerators

CERN Document Server

Holzer, B.J.

2014-01-01

This lecture gives an introduction into the design of high-energy storage ring lattices. Applying the formalism that has been established in transverse be am optics, the basic principles of the development of a magnet lattice are explained and the characteristics of the resulting magnet structure are discussed. The periodic assembly of a storage ring cell with its boundary conditions concerning stability and scaling of the beam optics parameters is addressed as well as special lattice insertions such as drifts, mini beta sections, dispersion suppressors, etc. In addition to the exact calculations that are indispensable for a rigorous treatment of the matter, scaling rules are shown and simple rules of thumb are included that enable the lattice designer to do the first estimates and get the basic numbers ‘ on the back of an envelope.

Evidence for photo-induced monoclinic metallic VO{sub 2} under high pressure

Energy Technology Data Exchange (ETDEWEB)

Hsieh, Wen-Pin, E-mail: wphsieh@stanford.edu; Mao, Wendy L. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305 (United States); Trigo, Mariano [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Reis, David A. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Photon Science and Applied Physics, Stanford University, Stanford, California 94305 (United States); Andrea Artioli, Gianluca; Malavasi, Lorenzo [Dipartimento di Chimica, Sezione di Chimica Fisica, INSTM (UdR Pavia), Università di Pavia, Viale Taramelli 16, 27100 Pavia (Italy)

2014-01-13

We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M{sub 1})-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M{sub 1}) phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions.
The Lattice-Valued Turing Machines and the Lattice-Valued Type 0 Grammars

Directory of Open Access Journals (Sweden)

Juan Tang

2014-01-01

Full Text Available Purpose. The purpose of this paper is to study a class of the natural languages called the lattice-valued phrase structure languages, which can be generated by the lattice-valued type 0 grammars and recognized by the lattice-valued Turing machines. Design/Methodology/Approach. From the characteristic of natural language, this paper puts forward a new concept of the l-valued Turing machine. It can be used to characterize recognition, natural language processing, and dynamic characteristics. Findings. The mechanisms of both the generation of grammars for the lattice-valued type 0 grammar and the dynamic transformation of the lattice-valued Turing machines were given. Originality/Value. This paper gives a new approach to study a class of natural languages by using lattice-valued logic theory.
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
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
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....
Revealing properties of single-walled carbon nanotubes under high pressure

CERN Document Server

Tang Jie; Sasaki, T; Yudasaka, M; Matsushita, A; Iijima, S

2002-01-01

It was found by the x-ray diffraction experiment under hydrostatic pressure that the carbon nanotubes are compressed easily with a high volume compressibility of 0.024 GPa sup - sup 1. The single-walled carbon nanotubes are polygonized when they form bundles of hexagonal close-packed structure and the inter-tubular gap is smaller than the equilibrium spacing of graphite. Under high pressure, further polygonization occurs to accommodate the extra amount of volume reduction. The ratio of the short and the long diagonals in the hexagonalized cross section is found to have changed from 0.991 at zero pressure to 0.982 at 1.5 GPa pressure, when the Bragg reflection from the nanotube lattice diminished. Accompanying polygonization, a discontinuous change in electrical resistivity was observed at 1.5 GPa pressure, suggesting a phase transition had occurred.
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
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.
Superconductivity under high pressure in the binary compound CaLi2

Science.gov (United States)

Debessai, M.; Matsuoka, T.; Hamlin, J. J.; Gangopadhyay, A. K.; Schilling, J. S.; Shimizu, K.; Ohishi, Y.

2008-12-01

Feng predicted for CaLi2 highly anomalous properties with possible superconductivity under very high pressures, including for the hcp polymorph a significant lattice bifurcation at pressures above 47 GPa. More recently, however, Feng suggested that for pressures exceeding 20 GPa CaLi2 may dissociate into elemental Ca and Li. Here we present for hcp CaLi2 measurements of the electrical resistivity and ac susceptibility to low temperatures under pressures as high as 81 GPa. Pressure-induced superconductivity is observed in the pressure range of 11-81 GPa, with Tc reaching values as high as 13 K. X-ray diffraction studies to 54 GPa at 150 K reveal that hcp CaLi2 undergoes a structural phase transition above 23 GPa to orthorhombic but does not dissociate into elemental Ca and Li. In the hcp phase a fit of the equation of state with the Murnaghan equation yields the bulk modulus Bo=15(2)GPa and dBo/dP=3.2(6) .
DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting.

Science.gov (United States)

Bedoya-Martínez, Natalia; Schrode, Benedikt; Jones, Andrew O F; Salzillo, Tommaso; Ruzié, Christian; Demitri, Nicola; Geerts, Yves H; Venuti, Elisabetta; Della Valle, Raffaele Guido; Zojer, Egbert; Resel, Roland

2017-08-03

A combined experimental and theoretical approach, consisting of lattice phonon Raman spectroscopy and density functional theory (DFT) calculations, is proposed as a tool for lattice dynamics characterization and polymorph phase identification. To illustrate the reliability of the method, the lattice phonon Raman spectra of two polymorphs of the molecule 2,7-dioctyloxy[1]benzothieno[3,2-b]benzothiophene are investigated. We show that DFT calculations of the lattice vibrations based on the known crystal structures, including many-body dispersion van der Waals (MBD-vdW) corrections, predict experimental data within an accuracy of ≪5 cm -1 (≪0.6 meV). Due to the high accuracy of the simulations, they can be used to unambiguously identify different polymorphs and to characterize the nature of the lattice vibrations and their relationship to the structural properties. More generally, this work implies that DFT-MBD-vdW is a promising method to describe also other physical properties that depend on lattice dynamics like charge transport.
Dynamic pressure measures for long pipeline leak detection

Energy Technology Data Exchange (ETDEWEB)

Likun Wang; Hongchao Wang; Min Xiong; Bin Xu; Dongjie Tan; Hengzhang Zhou [PetroChina Pipeline Company, Langfang (China). R and D Center

2009-07-01

Pipeline leak detection method based on dynamic pressure is studied. The feature of dynamic pressure which is generated by the leakage of pipeline is analyzed. The dynamic pressure method is compared with the static pressure method for the advantages and disadvantages in pipeline leak detection. The dynamic pressure signal is suitable for pipeline leak detection for quick-change of pipeline internal pressure. Field tests show that the dynamic pressure method detects pipeline leak rapidly and precisely. (author)
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)
Molecular Dynamics Simulations of Liquid Phosphorus at High Temperature and Pressure

International Nuclear Information System (INIS)

Wu Yanning; Zhao Gang; Liu Changsong; Zhu Zhengang

2008-01-01

By performing ab initio molecular dynamics simulations, we have investigated the microstructure, dynamical and electronic properties of liquid phosphorus (P) under high temperature and pressure. In our simulations, the calculated coordination number (CN) changes discontinuously with density, and seems to increase rapidly after liquid P is compressed to 2.5 g/cm 3 . Under compression, liquid P shows the first-order liquid-liquid phase transition from the molecular liquid composed of the tetrahedral P 4 molecules to complex polymeric form with three-dimensional network structure, accompanied by the nonmetal to metal transition of the electronic structure. The order parameters Q 6 and Q 4 are sensitive to the microstructural change of liquid P. By calculating diffusion coefficients, we show the dynamical anomaly of liquid P by compression. At lower temperatures, a maximum exists at the diffusion coefficients as a function of density; at higher temperatures, the anomalous behavior is weakened. The excess entropy shows the same phenomena as the diffusion coefficients. By analysis of the angle distribution functions and angular limited triplet correlation functions, we can clearly find that the Peierls distortion in polymeric form of liquid P is reduced by further compression
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)
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
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
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.
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.
Bottomonium above Deconfinement in Lattice Nonrelativistic QCD

International Nuclear Information System (INIS)

Aarts, G.; Kim, S.; Lombardo, M. P.; Oktay, M. B.; Ryan, S. M.; Sinclair, D. K.; Skullerud, J.-I.

2011-01-01

We study the temperature dependence of bottomonium for temperatures in the range 0.4T c c , using nonrelativistic dynamics for the bottom quark and full relativistic lattice QCD simulations for N f =2 light flavors on a highly anisotropic lattice. We find that the Υ is insensitive to the temperature in this range, while the χ b propagators show a crossover from the exponential decay characterizing the hadronic phase to a power-law behavior consistent with nearly free dynamics at T≅2T c .
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.

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
High pressure effects on a trimetallic Mn(II/III) SMM.

Science.gov (United States)

Prescimone, Alessandro; Sanchez-Benitez, Javier; Kamenev, Konstantin V; Moggach, Stephen A; Lennie, Alistair R; Warren, John E; Murrie, Mark; Parsons, Simon; Brechin, Euan K

2009-09-28

A combined study of the high pressure crystallography and high pressure magnetism of the complex [Mn3(Hcht)2(bpy)4](ClO4)3.Et2O.2MeCN (1.Et2O.2MeCN) (H3cht is cis,cis-1,3,5-cyclohexanetriol) is presented in an attempt to observe and correlate pressure induced changes in its structural and physical properties. At 0.16 GPa the complex 1.Et2O.2MeCN loses all associated solvent in the crystal lattice, becoming 1. At higher pressures structural distortions occur changing the distances between the metal centres and the bridging oxygen atoms making the magnetic exchange between the manganese ions weaker. No significant variations are observed in the Jahn-Teller axis of the only Mn(III) present in the structure. High pressure dc chiMT plots display a gradual decrease in both the low temperature value and slope. Simulations show a decrease in J with increasing pressure although the ground state is preserved. Magnetisation data do not show any change in |D|.
Light meson form factors at high Q2 from lattice QCD

Science.gov (United States)

Koponen, Jonna; Zimermmane-Santos, André; Davies, Christine; Lepage, G. Peter; Lytle, Andrew

2018-03-01

Measurements and theoretical calculations of meson form factors are essential for our understanding of internal hadron structure and QCD, the dynamics that bind the quarks in hadrons. The pion electromagnetic form factor has been measured at small space-like momentum transfer |q2| theory is applicable. This leaves a gap in the intermediate Q2 where the form factors are not known. As a part of their 12 GeV upgrade Jefferson Lab will measure pion and kaon form factors in this intermediate region, up to Q2 of 6 GeV2. This is then an ideal opportunity for lattice QCD to make an accurate prediction ahead of the experimental results. Lattice QCD provides a from-first-principles approach to calculate form factors, and the challenge here is to control the statistical and systematic uncertainties as errors grow when going to higher Q2 values. Here we report on a calculation that tests the method using an ηs meson, a 'heavy pion' made of strange quarks, and also present preliminary results for kaon and pion form factors. We use the nf = 2 + 1 + 1 ensembles made by the MILC collaboration and Highly Improved Staggered Quarks, which allows us to obtain high statistics. The HISQ action is also designed to have small dicretisation errors. Using several light quark masses and lattice spacings allows us to control the chiral and continuum extrapolation and keep systematic errors in check. Warning, no authors found for 2018EPJWC.17506016.
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
High-Pressure Behaviour of β-HMX Crystal Studied by DFT-LDA

International Nuclear Information System (INIS)

Dan, Lian; Lai-Yu, Lu; Dong-Qing, Wei; Qing-Ming, Zhang; Zi-Zheng, Gong; Yong-Xin, Guo

2008-01-01

Density functional theory (DFT) with local density approximation (LDA) is employed to study the structural and electronic properties of the high explosive octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under high pressure compression up to 40 GPa. Pressure dependences of the cell volume, lattice constants, and molecular geometry of solid β-HMX are presented and discussed. It is found that N-N and N-C bonds are subject to significant change. This may implies that these bonds may be related to the sensitivity. The band gap is calculated and plotted as a function of pressure. Compared the experimental results with other theoretical works we find that LDA gives good results
Dynamics of explosively imploded pressurized tubes

Science.gov (United States)

Szirti, Daniel; Loiseau, Jason; Higgins, Andrew; Tanguay, Vincent

2011-04-01

The detonation of an explosive layer surrounding a pressurized thin-walled tube causes the formation of a virtual piston that drives a precursor shock wave ahead of the detonation, generating very high temperatures and pressures in the gas contained within the tube. Such a device can be used as the driver for a high energy density shock tube or hypervelocity gas gun. The dynamics of the precursor shock wave were investigated for different tube sizes and initial fill pressures. Shock velocity and standoff distance were found to decrease with increasing fill pressure, mainly due to radial expansion of the tube. Adding a tamper can reduce this effect, but may increase jetting. A simple analytical model based on acoustic wave interactions was developed to calculate pump tube expansion and the resulting effect on the shock velocity and standoff distance. Results from this model agree quite well with experimental data.
Dynamic pressure sensitivity determination with Mach number method

Science.gov (United States)

Sarraf, Christophe; Damion, Jean-Pierre

2018-05-01

sensor thereby calibrated can be used in a comparison measurement process. At high frequencies the most important component of the uncertainty in this method is due to actual shock tube complex effects not already functionalized nowadays or thought not to be functionalized in this kind of direct method. After a brief review of both methods and a brief review of the determination of the transfer function of pressure transducers, and the budget of associated uncertainty for the dynamic calibration of a pressure transducer in gas, this paper presents a comparison of the results obtained with the ‘ideal shock tube’ and the ‘collective standard’ methods.
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.
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.
High pressure and temperature induced structural and elastic properties of lutetium chalcogenides

Science.gov (United States)

Shriya, S.; Kinge, R.; Khenata, R.; Varshney, Dinesh

2018-04-01

The high-pressure structural phase transition and pressure as well temperature induced elastic properties of rock salt to CsCl structures in semiconducting LuX (X = S, Se, and Te) chalcogenides compound have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from ZnS to NaCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, melting temperature TM, Hardness (HV), and young modulus (E) the LuX lattice infers mechanical stiffening, and thermal softening.
Structural and electronic properties of superconductor MgB sub 2 under high pressure

CERN Document Server

Tang, J; Gu, H W; Matsushita, A; Takano, Y; Togano, K; Kito, H; Ihara, H

2002-01-01

The superconductivity and the lattice properties of a sintered MgB sub 2 material have been investigated under high pressure up to 10 GPa. The transition temperature was found to decrease linearly with increasing hydrostatic pressure at a rate of 1.03 K GPa sup - sup 1 , which can be explained with the classical Bardeen-Cooper-Shrieffer theory based on an electron-phonon coupling mechanism. The crystal lattice exhibits an anisotropic compressibility characterized by a larger compressibility along the c-direction than the a/b-directions. The anisotropy is attributed to a weaker inter-plane bonding along the c-axis in comparison with a stronger intra-plane bonding perpendicular to the c-axis. The bulk modulus of the measured material was deduced to be 172 GPa.
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
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
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.
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.
Low Horizontal Beta Function In Long Straights Of The NSLS-II Lattice

International Nuclear Information System (INIS)

Fanglei, L.; Bengtsson, J.; Guo, W.; Krinsky, S.; Li, Y.; Yang, L.

2011-01-01

The NSLS-II storage ring lattice is comprised of 30 DBA cells arranged in 15 superperiods. There are 15 long straight sections (9.3m) for injection, RF and insertion devices and 15 short straights (6.6m) for insertion devices. In the baseline lattice, the short straights have small horizontal and vertical beta functions but the long straights have large horizontal beta function optimized for injection. In this paper, we explore the possibility of maintaining three long straights with large horizontal beta function while providing the other 12 long straights with smaller horizontal beta function to optimize the brightness of insertion devices. Our study considers the possible linear lattice solutions as well as characterizing the nonlinear dynamics. Results are reported on optimization of dynamic aperture required for good injection efficiency and adequate Touschek lifetime. This paper discusses dynamic aperture optimization for the NSLS-II lattice with alternate high and low horizontal beta function in the long straights, which is proposed for the optimization of the brightness of insertion devices. The linear optics is optimized to meet the requirements of lattice function and source properties. Nonlinear optimization for a lattice with working point at (37.18, 16.2) is performed. Considering the realistic magnets errors and physical apertures, we calculate the frequency maps and plot the tune footprint. The results show that the lattice with high-low beta function has adequate dynamic aperture for good injection efficiency and sufficient Touschek lifetime.
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.)
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...
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.
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.

Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures.

Science.gov (United States)

Hölzl, Christoph; Kibies, Patrick; Imoto, Sho; Frach, Roland; Suladze, Saba; Winter, Roland; Marx, Dominik; Horinek, Dominik; Kast, Stefan M

2016-04-14

Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures--while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatment of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute's response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.
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 ...
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
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.
CO(2) capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study.

Science.gov (United States)

Duan, Yuhua; Sorescu, Dan C

2010-08-21

By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO(2) absorption/desorption reactions with alkaline earth metal oxides MO and hydroxides M(OH)(2) (where M=Be,Mg,Ca,Sr,Ba) are analyzed. The heats of reaction and the chemical potential changes of these solids upon CO(2) capture reactions have been calculated and used to evaluate the energy costs. Relative to CaO, a widely used system in practical applications, MgO and Mg(OH)(2) systems were found to be better candidates for CO(2) sorbent applications due to their lower operating temperatures (600-700 K). In the presence of H(2)O, MgCO(3) can be regenerated into Mg(OH)(2) at low temperatures or into MgO at high temperatures. This transition temperature depends not only on the CO(2) pressure but also on the H(2)O pressure. Based on our calculated results and by comparing with available experimental data, we propose a general computational search methodology which can be used as a general scheme for screening a large number of solids for use as CO(2) sorbents.
High-pressure X-ray diffraction, Raman, and computational studies of MgCl2 up to 1 Mbar: Extensive pressure stability of the β-MgCl2 layered structure.

Science.gov (United States)

Stavrou, Elissaios; Yao, Yansun; Zaug, Joseph M; Bastea, Sorin; Kalkan, Bora; Konôpková, Zuzana; Kunz, Martin

2016-08-12

Magnesium chloride (MgCl2) with the rhombohedral layered CdCl2-type structure (α-MgCl2) has been studied experimentally using synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy using a diamond-anvil cell up to 100 GPa at room temperature and theoretically using first-principles density functional calculations. The results reveal a pressure-induced second-order structural phase transition to a hexagonal layered CdI2-type structure (β-MgCl2) at 0.7 GPa: the stacking sequence of the Cl anions are altered resulting in a reduction of the c-axis length. Theoretical calculations confirm this phase transition sequence and the calculated transition pressure is in excellent agreement with the experiment. Lattice dynamics calculations also reproduce the experimental Raman spectra measured for the ambient and high-pressure phase. According to our experimental results MgCl2 remains in a 2D layered phase up to 100 GPa and further, the 6-fold coordination of Mg cations is retained. Theoretical calculations of relative enthalpy suggest that this extensive pressure stability is due to a low enthalpy of the layered structure ruling out kinetic barrier effects. This observation is unusual, as it contradicts with the general structural behavior of highly compressed AB2 compounds.
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
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)
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
Pressure effects on the vibrational properties of α-Bi2O3: an experimental and theoretical study

International Nuclear Information System (INIS)

Pereira, A L J; Sans, J A; Manjón, F J; Gomis, O; Pellicer-Porres, J; Beltran, A; Rodríguez-Hernández, P; Muñoz, A

2014-01-01

We report an experimental and theoretical high-pressure study of the vibrational properties of synthetic monoclinic bismuth oxide (α-Bi 2 O 3 ), also known as mineral bismite. The comparison of Raman scattering measurements and theoretical lattice-dynamics ab initio calculations is key to understanding the complex vibrational properties of bismite. On one hand, calculations help in the symmetry assignment of phonons and to discover the phonon interactions taking place in this low-symmetry compound, which shows considerable phonon anticrossings; and, on the other hand, measurements help to validate the accuracy of first-principles calculations relating to this compound. We have also studied the pressure-induced amorphization (PIA) of synthetic bismite occurring around 20 GPa and showed that it is reversible below 25 GPa. Furthermore, a partial temperature-induced recrystallization (TIR) of the amorphous sample can be observed above 20 GPa upon heating to 200°C, thus evidencing that PIA at room temperature occurs because of the inability of the α phase to undergo a phase transition to a high-pressure phase. Raman scattering measurements of the TIR sample at room temperature during pressure release have been performed. The interpretation of these results in the light of ab initio calculations of the candidate phases at high pressures has allowed us to tentatively attribute the TIR phase to the recently found high-pressure hexagonal HPC phase and to discuss its lattice dynamics. (paper)
Pressure-modulation dynamic attenuated-total-reflectance (ATR) FT-IR spectroscopy

Science.gov (United States)

Marcott, C.; Story, G. M.; Noda, I.; Bibby, A.; Manning, C. J.

1998-06-01

A single-reflectance attenuated-total-reflectance (ATR) accessory with a diamond internal-reflection element was modified by the addition of a piezoelectric transducer. Initial dynamic pressure-modulation experiments have been performed in the sample compartment of a step-scanning FT-IR spectrometer. A sinusoidal pressure modulation applied to samples of isotactic polypropylene and linear low density polyethylene resulted in dynamic responses which appear to be similar to those observed in previous dynamic 2D IR experiments. Preliminary pressure-modulation dynamic ATR results are also reported for a styrene-butadiene-styrene triblock copolymer. The new method has the advantages that a much wider variety of sample types and geometries can be studied and less sample preparation is required. Dynamic 2D IR experiments carried out by ATR no longer require thin films of large area and sufficient strength to withstand the dynamic strain applied by a rheometer. The ability to obtain dynamic IR spectroscopic information from a wider variety of sample types and thicknesses would greatly expand the amount of useful information that could be extracted from normally complicated, highly overlapped IR spectra.
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.
Low-temperature specific heat of the β-pyrochlore oxide superconductors under high pressure

Science.gov (United States)

Isono, T.; Iguchi, D.; Machida, Y.; Izawa, K.; Salce, B.; Flouquet, J.; Ogusu, H.; Yamaura, J.; Hiroi, Z.

2011-01-01

We report the results of the low-temperature specific heat measurements of the single crystalline β-pyrochlore oxide superconductors AOs 2O 6 (A=K, Rb, and Cs) under high pressure up to 13 GPa. We find that superconducting transition temperature ( Tc) monotonically increases for CsOs 2O 6 and RbOs 2O 6, while the one for KOs 2O 6 decreases by applying the pressure. With further increasing the pressure, Tc is suddenly suppressed at the same lattice volume for all compounds, concomitant with the first-order structural phase transition.
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.
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
High pressure study of a highly energetic nitrogen-rich carbon nitride, cyanuric triazide

Energy Technology Data Exchange (ETDEWEB)

Laniel, Dominique; Desgreniers, Serge [Laboratoire de physique des solides denses, University of Ottawa, Ottawa, Ontario K1N 6N5 (Canada); Downie, Laura E. [Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Nova Scotia B3H 4R2 (Canada); Smith, Jesse S. [High Pressure Collaborative Access Team, Carnegie Institution of Washington, Argonne, Illinois 60439 (United States); Savard, Didier; Murugesu, Muralee [Department of Chemistry, University of Ottawa, Ottawa, Ontario K1N 6N5 (Canada)

2014-12-21

Cyanuric triazide (CTA), a nitrogen-rich energetic material, was compressed in a diamond anvil cell up to 63.2 GPa. Samples were characterized by x-ray diffraction, Raman, and infrared spectroscopy. A phase transition occurring between 29.8 and 30.7 GPa was found by all three techniques. The bulk modulus and its pressure derivative of the low pressure phase were determined by fitting the 300 K isothermal compression data to the Birch-Murnaghan equation of state. Due to the strong photosensitivity of CTA, synchrotron generated x-rays and visible laser radiation both lead to the progressive conversion of CTA into a two dimensional amorphous C=N network, starting from 9.2 GPa. As a result of the conversion, increasingly weak and broad x-ray diffraction lines were recorded from crystalline CTA as a function of pressure. Hence, a definite structure could not be obtained for the high pressure phase of CTA. Results from infrared spectroscopy carried out to 40.5 GPa suggest the high pressure formation of a lattice built of tri-tetrazole molecular units. The decompression study showed stability of the high pressure phase down to 13.9 GPa. Finally, two CTA samples, one loaded with neon and the other with nitrogen, used as pressure transmitting media, were laser-heated to approximately 1100 K and 1500 K while compressed at 37.7 GPa and 42.0 GPa, respectively. In both cases CTA decomposed resulting in amorphous compounds, as recovered at ambient conditions.
Micro-Structured Sapphire Fiber Sensors for Simultaneous Measurements of High-T and Dynamic Gas Pressure in Harsh Environments

Energy Technology Data Exchange (ETDEWEB)

Xiao, Hai [Clemson Univ., SC (United States); Tsai, Hai-Lung [Missouri Univ. of Science and Technology, Rolla, MO (United States); Dong, Junhang [Univ. of Cincinnati, OH (United States)

2014-09-30

This is the final report for the program “Micro-Structured Sapphire Fiber Sensors for Simultaneous Measurements of High Temperature and Dynamic Gas Pressure in Harsh Environments”, funded by NETL, and performed by Missouri University of Science and Technology, Clemson University and University of Cincinnati from October 1, 2009 to September 30, 2014. Securing a sustainable energy economy by developing affordable and clean energy from coal and other fossil fuels is a central element to the mission of The U.S. Department of Energy’s (DOE) National Energy Technology Laboratory (NETL). To further this mission, NETL funds research and development of novel sensor technologies that can function under the extreme operating conditions often found in advanced power systems. The main objective of this research program is to conduct fundamental and applied research that will lead to successful development and demonstration of robust, multiplexed, microstructured silica and single-crystal sapphire fiber sensors to be deployed into the hot zones of advanced power and fuel systems for simultaneous measurements of high temperature and gas pressure. The specific objectives of this research program include: 1) Design, fabrication and demonstration of multiplexed, robust silica and sapphire fiber temperature and dynamic gas pressure sensors that can survive and maintain fully operational in high-temperature harsh environments. 2) Development and demonstration of a novel method to demodulate the multiplexed interferograms for simultaneous measurements of temperature and gas pressure in harsh environments. 3) Development and demonstration of novel sapphire fiber cladding and low numerical aperture (NA) excitation techniques to assure high signal integrity and sensor robustness.
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
Modeling, Parameters Identification, and Control of High Pressure Fuel Cell Back-Pressure Valve

Directory of Open Access Journals (Sweden)

Fengxiang Chen

2014-01-01

Full Text Available The reactant pressure is crucial to the efficiency and lifespan of a high pressure PEMFC engine. This paper analyses a regulated back-pressure valve (BPV for the cathode outlet flow in a high pressure PEMFC engine, which can achieve precisely pressure control. The modeling, parameters identification, and nonlinear controller design of a BPV system are considered. The identified parameters are used in designing active disturbance rejection controller (ADRC. Simulations and extensive experiments are conducted with the xPC Target and show that the proposed controller can not only achieve good dynamic and static performance but also have strong robustness against parameters’ disturbance and external disturbance.
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.)

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.
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.
A study of the pressure profiles near the first pumping aperture in a high pressure photoelectron spectrometer

Energy Technology Data Exchange (ETDEWEB)

Kahk, J. Matthias; Villar-Garcia, Ignacio J. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Grechy, Lorenza; Bruce, Paul J.K.; Vincent, Peter E. [Department of Aeronautics, Imperial College London, London SW7 2AZ (United Kingdom); Eriksson, Susanna K. [Department of Chemistry-Ångström, Uppsala University, Box 523, 751 20 Uppsala (Sweden); Rensmo, Håkan; Hahlin, Maria [Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala (Sweden); Åhlund, John; Edwards, Mårten O.M. [VG Scienta AB, Box 15120, 750 15 Uppsala (Sweden); Payne, David J., E-mail: d.payne@imperial.ac.uk [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)

2015-11-15

Highlights: • We have examined pressure variations in a high pressure photoelectron spectrometer. • Pressure profiles have been simulated using computational fluid dynamics modelling. • The results are useful for determining the optimal sample position for measurements. - Abstract: In a high-pressure photoelectron spectrometer, the sample is positioned close to a differential pumping aperture, behind which the pressure is several orders of magnitude lower than the pressure in the analysis chamber. To find the optimal sample position, where the path length of the photoelectrons through the high pressure region is minimized as far as possible without compromising knowledge of the actual pressure at the sample surface, an understanding of the pressure variations near the sample and the aperture is required. A computational fluid dynamics study has been carried out to examine the pressure profiles, and the results are compared against experimental spectra whose intensities are analyzed using the Beer–Lambert law. The resultant pressure profiles are broadly similar to the one previously derived from a simplistic molecular flow model, but indicate that as the pressure in the analysis chamber is raised, the region over which the pressure drop occurs becomes progressively narrower.
A study of the pressure profiles near the first pumping aperture in a high pressure photoelectron spectrometer

International Nuclear Information System (INIS)

Kahk, J. Matthias; Villar-Garcia, Ignacio J.; Grechy, Lorenza; Bruce, Paul J.K.; Vincent, Peter E.; Eriksson, Susanna K.; Rensmo, Håkan; Hahlin, Maria; Åhlund, John; Edwards, Mårten O.M.; Payne, David J.

2015-01-01

Highlights: • We have examined pressure variations in a high pressure photoelectron spectrometer. • Pressure profiles have been simulated using computational fluid dynamics modelling. • The results are useful for determining the optimal sample position for measurements. - Abstract: In a high-pressure photoelectron spectrometer, the sample is positioned close to a differential pumping aperture, behind which the pressure is several orders of magnitude lower than the pressure in the analysis chamber. To find the optimal sample position, where the path length of the photoelectrons through the high pressure region is minimized as far as possible without compromising knowledge of the actual pressure at the sample surface, an understanding of the pressure variations near the sample and the aperture is required. A computational fluid dynamics study has been carried out to examine the pressure profiles, and the results are compared against experimental spectra whose intensities are analyzed using the Beer–Lambert law. The resultant pressure profiles are broadly similar to the one previously derived from a simplistic molecular flow model, but indicate that as the pressure in the analysis chamber is raised, the region over which the pressure drop occurs becomes progressively narrower.
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.
Structural and electrical properties of TmTe under high pressure

International Nuclear Information System (INIS)

Tang, Jie; Matsumoto, Takehiko; Kosaka, Takayuki; Matsumura, Takeshi; Suzuki, Takashi; Mori, Nobuo

1997-01-01

Pressure-induced valence state of Tm ions in TmTe has been investigated by measurements of electrical resistivity in situ x-ray diffraction and magnetic susceptibility at high pressure. Below 2 GPa, the valence of Tm was confirmed to be 2 + from the results of compressibility and magnetic susceptibility. The pressure dependence of the electrical resistivity up to 2 GPa at room temperature showed an exponential decrease, indicating a linear closing of the energy gap at a rate of -1 meV/GPa. In the pressure range above 2 GPa where the energy gap disappeared, the valence transition from Tm 2+ to Tm 3+ was concluded from the pressure dependence of the lattice parameters. The electrical resistivity showing a logarithmic temperature dependence was reminiscent of Kondo effect. Above 6 GPa at which the pressure dependence of electrical resistivity abruptly decreased, the structure was confirmed to transform from the NaCl-type with Tm 3+ to a tetragonal structure. (author)
Improved actions for QCD thermodynamics on the lattice

CERN Document Server

Beinlich, B; Laermann, E

1996-01-01

Finite cut-off effects strongly influence the thermodynamics of lattice regularized QCD at high temperature in the standard Wilson formulation. We analyze the reduction of finite cut-off effects in formulations of the thermodynamics of SU(N) gauge theories with three different O(a^2) and O(a^4) improved actions. We calculate the energy density and pressure on finite lattices in leading order weak coupling perturbation theory (T\\rightarrow \\infty) and perform Monte Carlo simulations with improved SU(3) actions at non-zero g^2. Already on lattices with temporal extent N_\\tau=4 we find a strong reduction of finite cut-off effects in the high temperature limit, which persists also down to temperatures a few times the deconfinement transition temperature.
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....
Dynamic fracture characterization of a pressure vessel steel

International Nuclear Information System (INIS)

Schmitt, W.; Boehme, W.; Klemm, W.; Memhard, D.; Winkler, S.

1991-01-01

Dynamic events are characterized by time and space-dependent stress and strain fields caused by wave or inertia effect. The dynamic effect at cracks may be originated from the rapid loading rate or impact loading of a structure containing a stationary crack or the time-dependent stress and strain fields of a propagating or arresting crack itself. Dynamic effects complicate the analysis of crack tip stress and strain fields, and usually considerable experimental effort and numerical technique are required. High loading rate influences the deformation and yield behavior and also the fracture toughness of materials. In order to know the propagation and arrest behavior of cracks, a heat of a German reactor pressure vessel steel was investigated, and the dynamic J-resistance curves were evaluated with large three-point bending specimens by impact loading, moreover, the crack propagation energy at large crack extension was determined with wide tension plates. The material tested was a ferritic pressure vessel steel, ASTM A 508 Cl 2. The dynamic J-resistance curves and numerical simulation and fractographic examination, and crack propagation energy are reported. (K.I.)
Fuzzy control of pressurizer dynamic process

International Nuclear Information System (INIS)

Ming Zhedong; Zhao Fuyu

2006-01-01

Considering the characteristics of pressurizer dynamic process, the fuzzy control system that takes the advantages of both fuzzy controller and PID controller is designed for the dynamic process in pressurizer. The simulation results illustrate this type of composite control system is with better qualities than those of single fuzzy controller and single PID controller. (authors)
Fabrication of high aspect ratio nanocell lattices by ion beam irradiation

International Nuclear Information System (INIS)

Ishikawa, Osamu; Nitta, Noriko; Taniwaki, Masafumi

2016-01-01

Highlights: • Nanocell lattice with a high aspect ratio on InSb semiconductor surface was fabricated by ion beam irradiation. • The fabrication technique consisting of top-down and bottom-up processes was performed in FIB. • High aspect ratio of 2 was achieved in nanocell lattice with a 100 nm interval. • The intermediate-flux irradiation is favorable for fabrication of nanocell with a high aspect ratio. - Abstract: A high aspect ratio nanocell lattice was fabricated on the InSb semiconductor surface using the migration of point defects induced by ion beam irradiation. The fabrication technique consisting of the top-down (formation of voids and holes) and bottom-up (growth of voids and holes into nanocells) processes was performed using a focused ion beam (FIB) system. A cell aspect ratio of 2 (cell height/cell diameter) was achieved for the nanocell lattice with a 100 nm dot interval The intermediate-flux ion irradiation during the bottom-up process was found to be optimal for the fabrication of a high aspect ratio nanocell.
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
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.
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.
Anomalous perovskite PbRuO3 stabilized under high pressure

Science.gov (United States)

Cheng, J.-G.; Kweon, K. E.; Zhou, J.-S.; Alonso, J. A.; Kong, P.-P.; Liu, Y.; Jin, Changqing; Wu, Junjie; Lin, Jung-Fu; Larregola, S. A.; Yang, Wenge; Shen, Guoyin; MacDonald, A. H.; Manthiram, Arumugam; Hwang, G. S.; Goodenough, John B.

2013-01-01

Perovskite oxides ABO3 are important materials used as components in electronic devices. The highly compact crystal structure consists of a framework of corner-shared BO6 octahedra enclosing the A-site cations. Because of these structural features, forming a strong bond between A and B cations is highly unlikely and has not been reported in the literature. Here we report a pressure-induced first-order transition in PbRuO3 from a common orthorhombic phase (Pbnm) to an orthorhombic phase (Pbn21) at 32 GPa by using synchrotron X-ray diffraction. This transition has been further verified with resistivity measurements and Raman spectra under high pressure. In contrast to most well-studied perovskites under high pressure, the Pbn21 phase of PbRuO3 stabilized at high pressure is a polar perovskite. More interestingly, the Pbn21 phase has the most distorted octahedra and a shortest Pb—Ru bond length relative to the average Pb—Ru bond length that has ever been reported in a perovskite structure. We have also simulated the behavior of the PbRuO3 perovskite under high pressure by first principles calculations. The calculated critical pressure for the phase transition and evolution of lattice parameters under pressure match the experimental results quantitatively. Our calculations also reveal that the hybridization between a Ru:t2g orbital and an sp hybrid on Pb increases dramatically in the Pbnm phase under pressure. This pressure-induced change destabilizes the Pbnm phase to give a phase transition to the Pbn21 phase where electrons in the overlapping orbitals form bonding and antibonding states along the shortest Ru—Pb direction at P > Pc. PMID:24277807
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.
A parametric thermohydraulic study an advanced pressurized light water reactor with a tight fuel rod lattice

International Nuclear Information System (INIS)

Dalle Donne, M.; Hame, W.

1982-12-01

A parametric thermohydraulic study for an Advanced Pressurized Light Water Reactor (APWR) with a tight fuel rod lattice has been performed. The APWR improves the uranium utilisation. The APWR core should be placed in a modern German PWR plant. Within this study about 200 different reactors have been calculated. The tightening of the fuel rod lattice implies a decrease of the net electrical output of the plant, which is greater for the heterogeneous reactor than for the homogeneous reactor. APWR cores mean higher core pressure drops and higher water velocities in the core region. The cores tend to be shorter and the number of fuel rods to be higher than for the PWR. At the higher fuel rod pitch to diameter ratios (p/d) the DNB limitation is more stringent than the limitation on the fuel rod linear rating given by the necessity of reflooding after a reactor accident. The contrary is true for the lower p/d ratios. Subcooled boiling in the highest rated coolant channels occurs for the most of the calculated reactors. (orig.) [de
Heavy fermion behaviour in the high pressure structure of CeSb{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Fedoseev, Vitaly; Feng, Zhuo; Zou, Yang; Grosche, F. Malte [Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE (United Kingdom); Giles, Terence; Niklowitz, Philipp [Department of Physics, Royal Holloway, University of London, Egham TW20 0EX (United Kingdom); Wilhelm, Heribert [Beamline I15, Diamond Light Source, Didcot OX11 0DE (United Kingdom); Lampronti, Giulio [Department of Earth Sciences, University of Cambridge, Cambridge CB2 3EQ (United Kingdom)

2015-07-01

The Kondo lattice system CeSb{sub 2} crystallises in the orthorhombic SmSb{sub 2} structure and exhibits a series of magnetic phase transitions at low temperature. It has been reported to become ferromagnetic below 15 K, with the ordered moment oriented within the basal plane, and to undergo two further transitions at 9K and 12K. These transition are suppressed above a hydrostatic pressure p{sub c} ≅ 16 kbar. We present high pressure transport and x-ray diffraction results, which examine the high pressure state of CeSb{sub 2}. Our findings suggest that CeSb{sub 2} undergoes a drastic structural change at p{sub c} into a new and now fully resolved crystal structure. Whereas in the low pressure structure, CeSb{sub 2} is a local moment magnet, in the high pressure structure it exhibits transport properties characteristic of a heavy fermion material with a low Kondo temperature scale of the order of 10 K.
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
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)

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.
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.
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
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.
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.
Cold collisions in dissipative optical lattices

International Nuclear Information System (INIS)

Piilo, J; Suominen, K-A

2005-01-01

The invention of laser cooling methods for neutral atoms allows optical and magnetic trapping of cold atomic clouds in the temperature regime below 1 mK. In the past, light-assisted cold collisions between laser cooled atoms have been widely studied in magneto-optical atom traps (MOTs). We describe here theoretical studies of dynamical interactions, specifically cold collisions, between atoms trapped in near-resonant, dissipative optical lattices. The extension of collision studies to the regime of optical lattices introduces several complicating factors. For the lattice studies, one has to account for the internal substates of atoms, position-dependent matter-light coupling, and position-dependent couplings between the atoms, in addition to the spontaneous decay of electronically excited atomic states. The developed one-dimensional quantum-mechanical model combines atomic cooling and collision dynamics in a single framework. The model is based on Monte Carlo wavefunction simulations and is applied when the lattice-creating lasers have frequencies both below (red-detuned lattice) and above (blue-detuned lattice) the atomic resonance frequency. It turns out that the radiative heating mechanism affects the dynamics of atomic cloud in a red-detuned lattice in a way that is not directly expected from the MOT studies. The optical lattice and position-dependent light-matter coupling introduces selectivity of collision partners. The atoms which are most mobile and energetic are strongly favoured to participate in collisions, and are more often ejected from the lattice, than the slow ones in the laser parameter region selected for study. Consequently, the atoms remaining in the lattice have a smaller average kinetic energy per atom than in the case of non-interacting atoms. For blue-detuned lattices, we study how optical shielding emerges as a natural part of the lattice and look for ways to optimize the effect. We find that the cooling and shielding dynamics do not mix
First-Principle Calculations for Thermodynamic Properties of LiBC Under High Temperature and High Pressure

Institute of Scientific and Technical Information of China (English)

LIU Zhong-Li; CHENG Yan; TAN Ni-Na; GOU Qing-Quan

2006-01-01

The thermodynamic properties of LiBC are investigated by using the full-potential linearized muffin-tin orbital method (FP-LMTO) within the frame of density functional theory (DFT) and using the quasi-harmonic Debye model. The dependencies of the normalized lattice parameters a/a0 and c/c0, the ratio (c/a)/2, the normalized primitive volume V/V0 on pressure and temperature are successfully obtained. It is found that the interlayer covalent interactions (Li-B bonds or Li-C bonds) are more sensitive to temperature and pressure than intralayer ones (B-C bonds), as gives rise to the extreme lattice anisotropy in the bulk hcp LiBC.
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.
Superalloy Lattice Block Developed for Use in Lightweight, High-Temperature Structures

Science.gov (United States)

Hebsur, Mohan G.; Whittenberger, J. Daniel; Krause, David L.

2003-01-01

Successful development of advanced gas turbine engines for aircraft will require lightweight, high-temperature components. Currently titanium-aluminum- (TiAl) based alloys are envisioned for such applications because of their lower density (4 g/cm3) in comparison to superalloys (8.5 g/cm3), which have been utilized for hot turbine engine parts for over 50 years. However, a recently developed concept (lattice block) by JAMCORP, Inc., of Willmington, Massachusetts, would allow lightweight, high-temperature structures to be directly fabricated from superalloys and, thus, take advantage of their well-known, characterized properties. In its simplest state, lattice block is composed of thin ligaments arranged in a three dimensional triangulated trusslike configuration that forms a structurally rigid panel. Because lattice block can be fabricated by casting, correctly sized hardware is produced with little or no machining; thus very low cost manufacturing is possible. Together, the NASA Glenn Research Center and JAMCORP have extended their lattice block methodology for lower melting materials, such as Al alloys, to demonstrate that investment casting of superalloy lattice block is possible. This effort required advances in lattice block pattern design and assembly, higher temperature mold materials and mold fabrication technology, and foundry practice suitable for superalloys (ref. 1). Lattice block panels have been cast from two different Ni-base superalloys: IN 718, which is the most commonly utilized superalloy and retains its strength up to 650 C; and MAR M247, which possesses excellent mechanical properties to at least 1100 C. In addition to the open-cell lattice block geometry, same-sized lattice block panels containing a thin (1-mm-thick) solid face on one side have also been cast from both superalloys. The elevated-temperature mechanical properties of the open cell and face-sheeted superalloy lattice block panels are currently being examined, and the
Pseudopotential multi-relaxation-time lattice Boltzmann model for cavitation bubble collapse with high density ratio

International Nuclear Information System (INIS)

Shan Ming-Lei; Zhu Chang-Ping; Yao Cheng; Yin Cheng; Jiang Xiao-Yan

2016-01-01

The dynamics of the cavitation bubble collapse is a fundamental issue for the bubble collapse application and prevention. In the present work, the modified forcing scheme for the pseudopotential multi-relaxation-time lattice Boltzmann model developed by Li Q et al. [Li Q, Luo K H and Li X J 2013 Phys. Rev. E 87 053301] is adopted to develop a cavitation bubble collapse model. In the respects of coexistence curves and Laplace law verification, the improved pseudopotential multi-relaxation-time lattice Boltzmann model is investigated. It is found that the thermodynamic consistency and surface tension are independent of kinematic viscosity. By homogeneous and heterogeneous cavitation simulation, the ability of the present model to describe the cavitation bubble development as well as the cavitation inception is verified. The bubble collapse between two parallel walls is simulated. The dynamic process of a collapsing bubble is consistent with the results from experiments and simulations by other numerical methods. It is demonstrated that the present pseudopotential multi-relaxation-time lattice Boltzmann model is applicable and efficient, and the lattice Boltzmann method is an alternative tool for collapsing bubble modeling. (paper)
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''.
Effect of lattice disorder on the thermal conductivity of ZnBeSe, ZnMgSe and ZnBeMgSe crystals

International Nuclear Information System (INIS)

Strzałkowski, K.

2015-01-01

Zn 1−x−y Be x Mg y Se mixed crystals investigated in this work were grown from the melt by the high pressure high temperature modified Bridgman method in the range of composition 0 < x,y < 0.33. Photopyroelectric (PPE) calorimetry in the back (BPPE) and front (FPPE) configuration was applied for thermal investigation of solid samples. The thermal diffusivity and effusivity of investigated crystals were derived from the experimental data. Since dynamic thermal parameters are connected with each other, thermal conductivity of the specimens was calculated from theoretical dependencies between them. The influence of the beryllium (x) and magnesium (y) content on thermal properties of these crystals have been presented and discussed. Order-disorder effects observed for these materials previously have been also taken into account. Finally, thermal diagrams, i.e. thermal conductivity versus composition were presented and discussed applying model given by Sadao Adachi. - Highlights: • Investigated II–VI crystals were obtained by a high pressure modified Bridgman method. • A complete thermal characterization of Zn 1−x−y Be x Mg y Se semiconductors was carried out. • The effect of lattice disorder on thermal properties was presented and discussed. • Obtained data were analyzed applying lattice thermal conductivity model. • Contribution to thermal resistivity arising from lattice disorder was calculated
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
Fundamental characteristics and simplified evaluation method of dynamic earth pressure

International Nuclear Information System (INIS)

Nukui, Y.; Inagaki, Y.; Ohmiya, Y.

1989-01-01

In Japan, a method is commonly used in the evaluation of dynamic earth pressure acting on the underground walls of a deeply embedded nuclear reactor building. However, since this method was developed on the basis of the limit state of soil supported by retaining walls, the behavior of dynamic earth pressure acting on the embedded part of a nuclear reactor building may differ from the estimated by this method. This paper examines the fundamental characteristics of dynamic earth pressure through dynamic soil-structure interaction analysis. A simplified method to evaluate dynamic earth pressure for the design of underground walls of a nuclear reactor building is described. The dynamic earth pressure is fluctuating earth pressure during earthquake
Design of the SPEAR 3 magnet lattice

International Nuclear Information System (INIS)

Corbett, J.; Limborg, C.; Nosochkov, Y.; Safranek, J.

1998-01-01

The SPEAR 3 Upgrade Project seeks to replace the present 160 nm-rad FODO lattice with an 18 nm-rad double bend achromat (DBA) lattice. The new lattice must conform to the layout of the SPEAR racetrack tunnel and service the existing photon beamlines. Working within these constraints, the authors designed a lattice with 18 achromatic cells and 3 GeV beam energy. This paper reports on design of the main DBA cells, design of the matching cells leading into the 6.5 m racetrack straights, and simulation of the dynamic aperture. The new lattice has gradient dipoles, conventional quadrupoles, and provides horizontal dynamic aperture to ± 20 mm with conservative magnetic multipole errors
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.
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.
Lattice fields and strong interactions

International Nuclear Information System (INIS)

Creutz, M.

1989-06-01

I review the lattice formulation of gauge theories and the use of numerical methods to investigate nonperturbative phenomena. These methods are directly applicable to studying hadronic matter at high temperatures. Considerable recent progress has been made in numerical algorithms for including dynamical fermions in such calculations. Dealing with a nonvanishing baryon density adds new unsolved challenges. 33 refs
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.
Techniques for transparent lattice measurement and correction

Science.gov (United States)

Cheng, Weixing; Li, Yongjun; Ha, Kiman

2017-07-01

A novel method has been successfully demonstrated at NSLS-II to characterize the lattice parameters with gated BPM turn-by-turn (TbT) capability. This method can be used at high current operation. Conventional lattice characterization and tuning are carried out at low current in dedicated machine studies which include beam-based measurement/correction of orbit, tune, dispersion, beta-beat, phase advance, coupling etc. At the NSLS-II storage ring, we observed lattice drifting during beam accumulation in user operation. Coupling and lifetime change while insertion device (ID) gaps are moved. With the new method, dynamical lattice correction is possible to achieve reliable and productive operations. A bunch-by-bunch feedback system excites a small fraction (∼1%) of bunches and gated BPMs are aligned to see those bunch motions. The gated TbT position data are used to characterize the lattice hence correction can be applied. As there are ∼1% of total charges disturbed for a short period of time (several ms), this method is transparent to general user operation. We demonstrated the effectiveness of these tools during high current user operation.

Pressure dynamic characteristics of pressure controlled ventilation system of a lung simulator.

Science.gov (United States)

Shi, Yan; Ren, Shuai; Cai, Maolin; Xu, Weiqing; Deng, Qiyou

2014-01-01

Mechanical ventilation is an important life support treatment of critically ill patients, and air pressure dynamics of human lung affect ventilation treatment effects. In this paper, in order to obtain the influences of seven key parameters of mechanical ventilation system on the pressure dynamics of human lung, firstly, mechanical ventilation system was considered as a pure pneumatic system, and then its mathematical model was set up. Furthermore, to verify the mathematical model, a prototype mechanical ventilation system of a lung simulator was proposed for experimental study. Last, simulation and experimental studies on the air flow dynamic of the mechanical ventilation system were done, and then the pressure dynamic characteristics of the mechanical system were obtained. The study can be referred to in the pulmonary diagnostics, treatment, and design of various medical devices or diagnostic systems.
Comparison of analytical and experimental steadyand unsteady-pressure distributions at Mach number 0.78 for a high-aspect-ratio supercritical wing model with oscillating control surfaces

Science.gov (United States)

Mccain, W. E.

1984-01-01

The unsteady aerodynamic lifting surface theory, the Doublet Lattice method, with experimental steady and unsteady pressure measurements of a high aspect ratio supercritical wing model at a Mach number of 0.78 were compared. The steady pressure data comparisons were made for incremental changes in angle of attack and control surface deflection. The unsteady pressure data comparisons were made at set angle of attack positions with oscillating control surface deflections. Significant viscous and transonic effects in the experimental aerodynamics which cannot be predicted by the Doublet Lattice method are shown. This study should assist development of empirical correction methods that may be applied to improve Doublet Lattice calculations of lifting surface aerodynamics.
Pressure effects on martensitic transformation under quenching process in a molecular dynamics model of NiAl alloy

International Nuclear Information System (INIS)

Kazanc, S.; Ozgen, S.; Adiguzel, O.

2003-01-01

The solid-solid phase transitions in NiAl alloys occur by the temperature changes and application of a pressure on the system. Both types of transitions are called martensitic transformation and have displacive and thermoelastic characters. Pressure effects on thermoelastic transformation in Ni 62.5 Al 37.5 alloy model have been studied by means of molecular dynamics method proposed by Parrinello-Rahman. Interaction forces between atoms in the model system were calculated by Lennard-Jones potential energy function. Thermodynamics and structural analysis of the martensitic transformations under hydrostatic pressure during the quenching processes have been performed. The simulation runs have been carried out in different hydrostatic pressures changing from zero to 40.65 GPa during the quenching process of the model alloy. At the zero and nonzero pressures, the system with B2-type ordered structure undergoes the product phase with L1 0 -type ordered structure by Bain distortion in the first step of martensitic transformation under the quenching process. The increase in hydrostatic pressure causes decrease in the formation time of the product phase, and twin-like lattice distortion is observed in low temperature L1 0 phase
Unquenched lattice upsilon spectroscopy

International Nuclear Information System (INIS)

Marcantonio, L.M.

2001-03-01

A non-relativistic effective theory of QCD (NRQCD) is used in calculations of the upsilon spectrum. Simultaneous multi-correlation fitting routines are used to yield lattice channel energies and amplitudes. The lattice configurations used were both dynamical, with two flavours of sea quarks included in the action; and quenched, with no sea quarks. These configurations were generated by the UKQCD collaboration. The dynamical configurations used were ''matched'', having the same lattice spacing, but differing in the sea quark mass. Thus, it was possible to analyse trends of observables with sea quark mass, in the certainty that the trend isn't partially due to varying lattice spacing. The lattice spacing used for spectroscopy was derived from the lattice 1 1 P 1 - 1 3 S 1 splitting. On each set of configurations two lattice bare b quark masses were used, giving kinetic masses bracketing the physical Υ mass. The only quantity showing a strong dependence on these masses was the hyperfine splitting, so it was interpolated to the real Υ mass. The radial and orbital splittings gave good agreement with experiment. The hyperfine splitting results showed a clear signal for unquenching and the dynamical hyperfine splitting results were extrapolated to a physical sea quark mass. This result, combined with the quenched result yielded a value for the hyperfine splitting at n f = 3, predicting an η b mass of 9.517(4) GeV. The NRQCD technique for obtaining a value of the strong coupling constant in the M-barS-bar scheme was followed. Using quenched and dynamical results a value was extrapolated to n f = 3. Employing a three loop beta function to run the coupling, with suitable matching conditions at heavy quark thresholds, the final result was obtained for n f = 5 at a scale equal to the Z boson mass. This result was α(5)/MS(Mz)=0.110(4). Two methods for finding the mass of the b quark in the MS scheme were employed. The results of both methods agree within error but the
High pressure behavior of complex phosphate K2Ce[PO4]2: Grüneisen parameter and anharmonicity properties

Science.gov (United States)

Mishra, Karuna Kara; Bevara, Samatha; Ravindran, T. R.; Patwe, S. J.; Gupta, Mayanak K.; Mittal, Ranjan; Krishnan, R. Venkata; Achary, S. N.; Tyagi, A. K.

2018-02-01

Herein we reported structural stability, vibrational and thermal properties of K2Ce[PO4]2, a relatively underexplored complex phosphate of tetravalent Ce4+ from in situ high-pressure Raman spectroscopic investigations up to 28 GPa using a diamond anvil cell. The studies identified the soft phonons that lead to a reversible phase transformation above 8 GPa, and a phase coexistence of ambient (PI) and high pressure (PII) phases in a wider pressure region 6-11 GPa. From a visual representation of the computed eigen vector displacements, the Ag soft mode at 82 cm-1 is assigned as a lattice mode of K+ cation. Pressure-induced positional disorder is apparent from the substantial broadening of internal modes and the disappearance of low frequency lattice and external modes in phase PII above 18 GPa. Isothermal mode Grüneisen parameters γi of the various phonon modes are calculated and compared for several modes. Using these values, thermal properties such as average Grüneisen parameter, and thermal expansion coefficient are estimated as 0.47, and 2.5 × 10-6 K-1, respectively. The specific heat value was estimated from all optical modes obtained from DFT calculations as 314 J-mol-1 K-1. Our earlier reported temperature dependence of phonon frequencies is used to decouple the "true anharmonic" (explicit contribution at constant volume) and "quasi harmonic" (implicit contribution brought out by volume change) contributions from the total anharmonicity. In addition to the 81 cm-1 Ag lattice mode, several other lattice and external modes of PO43- ions are found to be strongly anharmonic.
Double-Sided Laser Heating in Radial Diffraction Geometry for Diamond Anvil Cell Deformation Experiments at Simultaneous High Pressures and Temperatures

Science.gov (United States)

Miyagi, L. M.; Kunz, M.; Couper, S.; Lin, F.; Yan, J.; Doran, A.; MacDowell, A. A.

2017-12-01

The rheology of rocks and minerals in the Earth's deep interior plays a primary role in controlling large scale geodynamic processes such as mantle convection and slab subduction. Plastic deformation resulting from these processes can lead to texture development and associated seismic anisotropy. If a detailed understanding of the link between deformation and seismic anisotropy is established, observations of seismic anisotropy can be used to understand the dynamic state in the deep Earth. However, performing deformation experiments at lower mantle pressure and temperature conditions are extremely challenging. Thus most deformation studies have been performed either at room temperature and high pressure or at reduced pressures and high temperature. Only a few extraordinary efforts have attained pressures and temperatures relevant to lower mantle. Therefore our ability to interpret observations of lower mantle seismic anisotropy in terms of mantle flow models remains limited. In order to expand the pressure and temperature range available for deformation of deep Earth relevant mineral phases, we have developed a laser heating system for in-situ double-sided heating in radial diffraction geometry at beamline 12.2.2 of the Advanced Light Source of Lawrence Berkeley National Laboratory. This allows texture and lattice strain measurements to be recorded at simultaneous high pressures and temperatures in the diamond anvil cell. This new system is integrated into the newly built axial laser heating system to allow for rapid and reliable transitioning between double-sided laser heating in axial and radial geometries. Transitioning to radial geometry is accomplished by redirecting the laser and imaging paths from 0° and 180° to 90° and 270°. To redirect the 90° path, a motorized periscope mirror pair with an objective lens can be inserted into the downstream axial beam path. The 270° redirection is accomplished by removing the upstream axial objective lens and
Scaling studies of QCD with the dynamical highly improved staggered quark action

International Nuclear Information System (INIS)

Bazavov, A.; Freeman, W.; Toussaint, D.; Bernard, C.; Laiho, J.; DeTar, C.; Levkova, L.; Oktay, M.; Gottlieb, Steven; Heller, U. M.; Hetrick, J. E.; Osborn, J.; Sugar, R. L.; Van de Water, R. S.

2010-01-01

We study the lattice spacing dependence, or scaling, of physical quantities using the highly improved staggered quark (HISQ) action introduced by the HPQCD/UKQCD Collaboration, comparing our results to similar simulations with the asqtad fermion action. Results are based on calculations with lattice spacings approximately 0.15, 0.12, and 0.09 fm, using four flavors of dynamical HISQ quarks. The strange and charm quark masses are near their physical values, and the light-quark mass is set to 0.2 times the strange-quark mass. We look at the lattice spacing dependence of hadron masses, pseudoscalar meson decay constants, and the topological susceptibility. In addition to the commonly used determination of the lattice spacing through the static quark potential, we examine a determination proposed by the HPQCD Collaboration that uses the decay constant of a fictitious ''unmixed ss'' pseudoscalar meson. We find that the lattice artifacts in the HISQ simulations are much smaller than those in the asqtad simulations at the same lattice spacings and quark masses.
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.
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.
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.
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.
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.
Protection against high intravascular pressure in giraffe legs

DEFF Research Database (Denmark)

Petersen, Karin K; Hørlyck, Arne; Østergaard, Kristine Hovkjær

2013-01-01

The high blood pressure in giraffe leg arteries renders giraffes vulnerable to edema. We investigated in 11 giraffes whether large and small arteries in the legs and the tight fascia protect leg capillaries. Ultrasound imaging of foreleg arteries in anesthetized giraffes and ex vivo examination....... All three findings can contribute to protection of the capillaries in giraffe legs from a high arterial pressure....... revealed abrupt thickening of the arterial wall and a reduction of its internal diameter just below the elbow. At and distal to this narrowing, the artery constricted spontaneously and in response to norepinephrine and intravascular pressure recordings revealed a dynamic, viscous pressure drop along...
Self-stabilization of untransformed austenite by hydrostatic pressure via martensitic transformation

International Nuclear Information System (INIS)

Nakada, Nobuo; Ishibashi, Yuji; Tsuchiyama, Toshihiro; Takaki, Setsuo

2016-01-01

For improving the understanding of austenite stability in steel, hydrostatic pressure in untransformed austenite that is generated via martensitic transformation was evaluated from macro- and micro-viewpoints, and its effect on austenite stability was investigated in a Fe-27%Ni austenitic alloy. X-ray diffractometry revealed that the lattice parameter of untransformed austenite is continuously decreased via martensitic transformation only when martensite becomes the dominant phase in the microstructure. This suggests that the untransformed austenite is isotropically compressed by the surrounding martensite grains, i.e., hydrostatic pressure is generated in untransformed austenite dynamically at a later stage of martensitic transformation. On the other hand, microscopic strain mapping using the electron backscatter diffraction technique indicated that a finer untransformed austenite grain has a higher hydrostatic pressure, while a high density of dislocations is also introduced in untransformed austenite near the austenite/martensite interface because of lattice-invariant shear characterized by non-thermoelastic martensitic transformation. Furthermore, it was experimentally demonstrated that the hydrostatic pressure stabilizes the untransformed austenite; however, the austenite stabilization effect alone is not large enough to fully explain a large gap between martensite start and finish temperatures in steel.
Pressure Dynamic Characteristics of Pressure Controlled Ventilation System of a Lung Simulator

Directory of Open Access Journals (Sweden)

Yan Shi

2014-01-01

Full Text Available Mechanical ventilation is an important life support treatment of critically ill patients, and air pressure dynamics of human lung affect ventilation treatment effects. In this paper, in order to obtain the influences of seven key parameters of mechanical ventilation system on the pressure dynamics of human lung, firstly, mechanical ventilation system was considered as a pure pneumatic system, and then its mathematical model was set up. Furthermore, to verify the mathematical model, a prototype mechanical ventilation system of a lung simulator was proposed for experimental study. Last, simulation and experimental studies on the air flow dynamic of the mechanical ventilation system were done, and then the pressure dynamic characteristics of the mechanical system were obtained. The study can be referred to in the pulmonary diagnostics, treatment, and design of various medical devices or diagnostic systems.
Pressure Dynamic Characteristics of Pressure Controlled Ventilation System of a Lung Simulator

Science.gov (United States)

Shi, Yan; Ren, Shuai; Cai, Maolin; Xu, Weiqing; Deng, Qiyou

2014-01-01

Mechanical ventilation is an important life support treatment of critically ill patients, and air pressure dynamics of human lung affect ventilation treatment effects. In this paper, in order to obtain the influences of seven key parameters of mechanical ventilation system on the pressure dynamics of human lung, firstly, mechanical ventilation system was considered as a pure pneumatic system, and then its mathematical model was set up. Furthermore, to verify the mathematical model, a prototype mechanical ventilation system of a lung simulator was proposed for experimental study. Last, simulation and experimental studies on the air flow dynamic of the mechanical ventilation system were done, and then the pressure dynamic characteristics of the mechanical system were obtained. The study can be referred to in the pulmonary diagnostics, treatment, and design of various medical devices or diagnostic systems. PMID:25197318
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.
Chain-length-dependent intermolecular packing in polyphenylenes: a high pressure study

CERN Document Server

Heimel, G; Oehzelt, M; Hummer, K; Koppelhuber-Bitschnau, B; Porsch, F; Ambrosch-Draxl, C; Resel, R

2003-01-01

We report on pressure-induced structural changes in crystalline oligo(para-phenylenes) containing two to six phenyl rings. The results are discussed with particular emphasis put on the implications these changes in intermolecular distances and molecular arrangement have on important bulk properties of this class of materials, such as optical response and charge transport. We performed energy dispersive x-ray diffraction in a systematic study on polycrystalline powders of biphenyl, para-terphenyl, p-quaterphenyl, p-quinquephenyl and p-sexiphenyl under hydrostatic pressure up to 60 kbar. Revisiting the crystal structures at ambient conditions reveals details in the packing principle. A linear relationship between the density at ambient conditions and the number of phenyl rings is found. High pressure data not only yields pressure-dependent lattice parameters and hints towards pressure-induced changes in the molecular arrangement but also allows for an analysis of the equations of state of these substances as a ...
Lattice gas cellular automata and lattice Boltzmann models an introduction

CERN Document Server

Wolf-Gladrow, Dieter A

2000-01-01

Lattice-gas cellular automata (LGCA) and lattice Boltzmann models (LBM) are relatively new and promising methods for the numerical solution of nonlinear partial differential equations. The book provides an introduction for graduate students and researchers. Working knowledge of calculus is required and experience in PDEs and fluid dynamics is recommended. Some peculiarities of cellular automata are outlined in Chapter 2. The properties of various LGCA and special coding techniques are discussed in Chapter 3. Concepts from statistical mechanics (Chapter 4) provide the necessary theoretical background for LGCA and LBM. The properties of lattice Boltzmann models and a method for their construction are presented in Chapter 5.
Pressure dependence of dynamical heterogeneity in water

International Nuclear Information System (INIS)

Teboul, Victor

2008-01-01

Using molecular dynamics simulations we investigate the effect of pressure on the dynamical heterogeneity in water. We show that the effect of a pressure variation in water is qualitatively different from the effect of a temperature variation on the dynamical heterogeneity in the liquid. We observe a strong decrease of the aggregation of molecules of low mobility together with a decrease of the characteristic time associated with this aggregation. However, the aggregation of the most mobile molecules and the characteristic time of this aggregation are only slightly affected. In accordance with this result, the non-Gaussian parameter shows an important decrease with pressure while the characteristic time t* of the non-Gaussian parameter is only slightly affected. These results highlight then the importance of pressure variation investigations in low temperature liquids on approach to the glass transition

Integration of piezo-capacitive and piezo-electric nanoweb based pressure sensors for imaging of static and dynamic pressure distribution.

Science.gov (United States)

Jeong, Y J; Oh, T I; Woo, E J; Kim, K J

2017-07-01

Recently, highly flexible and soft pressure distribution imaging sensor is in great demand for tactile sensing, gait analysis, ubiquitous life-care based on activity recognition, and therapeutics. In this study, we integrate the piezo-capacitive and piezo-electric nanowebs with the conductive fabric sheets for detecting static and dynamic pressure distributions on a large sensing area. Electrical impedance tomography (EIT) and electric source imaging are applied for reconstructing pressure distribution images from measured current-voltage data on the boundary of the hybrid fabric sensor. We evaluated the piezo-capacitive nanoweb sensor, piezo-electric nanoweb sensor, and hybrid fabric sensor. The results show the feasibility of static and dynamic pressure distribution imaging from the boundary measurements of the fabric sensors.
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
Rydberg dressing of atoms in optical lattices

Science.gov (United States)

Macrı, T.; Pohl, T.

2014-01-01

We study atoms in optical lattices whose electronic ground state is off-resonantly coupled to a highly excited state with strong binary interactions. We present a time-dependent treatment of the resulting quantum dynamics, which—contrary to recent predictions [36 Li, Ates, and Lesanovsky, Phys. Rev. Lett. 110, 213005 (2013), 10.1103/PhysRevLett.110.213005]—proves that the strong repulsion between the weakly admixed Rydberg states does not lead to atomic trap loss. This finding provides an important basis for creating and manipulating coherent long-range interactions in optical lattice experiments.
Dynamic pressure as a measure of gas turbine engine (GTE) performance

International Nuclear Information System (INIS)

Rinaldi, G; Stiharu, I; Packirisamy, M; Nerguizian, V; Landry, R Jr; Raskin, J-P

2010-01-01

Utilizing in situ dynamic pressure measurement is a promising novel approach with applications for both control and condition monitoring of gas turbine-based propulsion systems. The dynamic pressure created by rotating components within the engine presents a unique opportunity for controlling the operation of the engine and for evaluating the condition of a specific component through interpretation of the dynamic pressure signal. Preliminary bench-top experiments are conducted with dc axial fans for measuring fan RPM, blade condition, surge and dynamic temperature variation. Also, a method, based on standing wave physics, is presented for measuring the dynamic temperature simultaneously with the dynamic pressure. These tests are implemented in order to demonstrate the versatility of dynamic pressure-based diagnostics for monitoring several different parameters, and two physical quantities, dynamic pressure and dynamic temperature, with a single sensor. In this work, the development of a dynamic pressure sensor based on micro-electro-mechanical system technology for in situ gas turbine engine condition monitoring is presented. The dynamic pressure sensor performance is evaluated on two different gas turbine engines, one having a fan and the other without
NMR of Colossal Magnetoresistive Manganites and Expanded Lattice Intermetallics at High Pressure

International Nuclear Information System (INIS)

Kapusta, Cz.; Riedi, P. C.

2001-01-01

A survey is given of NMR studies of colossal magnetoresistive manganese perovskites (RE,Ca,Sr,Ba)MnO 3 (RE = rare earth) and the interstitially modified permanent magnet materials, RE 2 Fe 17 A x (A = N, C, H) at ambient pressure and at applied pressures of up to 10 kbar. The different pressure behavior of the Mn hyperfine field found in the metallic and in the insulating manganite compounds is discussed and related to the micro- and macroscopic properties of these magnetically inhomogeneous materials. In the RE 2 Fe 17 A x compounds a different pressure behavior of the hyperfine field at the RE sites with different number and type of interstitial atom neighbors is discussed in terms of local compressibility. The influence of the interstitial modification and the applied pressure on the RE hyperfine field and quadrupole splitting is analyzed and the impact of the 'chemical pressure' and covalent effects on these quantities is compared. A comparison of the behavior of the magnetic state of the 4f electron shell with pressure and with interstitial modification is made and the relation to the magnetocrystalline anisotropy is discussed
Anomalous lattice compressibility of hexagonal Eu{sub 2}O{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Irshad, K.A.; Chandra Shekar, N.V., E-mail: chandru@igcar.gov.in

2017-07-01

Monoclinic Eu{sub 2}O{sub 3} was investigated in a Mao-Bell type diamond anvil cell using angle dispersive x-ray diffraction up to a pressure of 26 GPa. Pressure induced structural phase transition from monoclinic to hexagonal phase was observed at 4.3 GPa with 2% volume collapse. Birch –Murnaghan equation of state fit to the pressure volume data yielded a bulk modulus of 159(9) GPa and 165(6) GPa for the monoclinic and hexagonal phases respectively. Equation of state fitting to the structural parameters yielded an axial compressibility of β{sub a} > β{sub c} > β{sub b} for the parent monoclinic phase, showing the least compressibility along b axis. Contrary to the available reports, an anomalous lattice compressibility behavior is observed for the high pressure hexagonal phase, characterized by pronounced hardening of a axis above 15 GPa. The observed incompressible nature of the hexagonal a axis in the pressure range 15–25 GPa is found to be compensated by doubling the compressibility along the c axis. - Highlights: • Structural phase transition in Eu{sub 2}O{sub 3} from monoclinic to hexagonal phase. • Anomalous lattice compressibility in the hexagonal phase has reported first time. • Quantitative analysis of lattice compressibility.
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.
Magnetosheath dynamic pressure enhancements: occurrence and typical properties

Directory of Open Access Journals (Sweden)

M. O. Archer

2013-02-01

Full Text Available The first comprehensive statistical study of large-amplitude (> 100% transient enhancements of the magnetosheath dynamic pressure reveals events of up to ~ 15 times the ambient dynamic pressure with durations up to 3 min and an average duration of around 30 s, predominantly downstream of the quasi-parallel shock. The dynamic pressure transients are most often dominated by velocity increases along with a small fractional increase in the density, though the velocity is generally only deflected by a few degrees. Superposed wavelet transforms of the magnetic field show that, whilst most enhancements exhibit changes in the magnetosheath magnetic field, the majority are not associated with changes in the Interplanetary Magnetic Field (IMF. However, there is a minority of enhancements that do appear to be associated with solar wind discontinuities which cannot be explained simply by random events. In general, it is found that during periods of magnetosheath dynamic pressure enhancements the IMF is steadier than usual. This suggests that a stable foreshock and hence foreshock structures or processes may be important in the generation of the majority of magnetosheath dynamic pressure enhancements.
High-resolution lattice-spacing comparator using SR

International Nuclear Information System (INIS)

Zhang, Xiaowei; Sugiyama, Hiroshi; Ando, Masami

2004-01-01

A novel lattice spacing measurement using a high-resolution self-reference d-spacing comparator has been described. Self selection of monochromatic synchrotron x-rays by a monolithic double channel-cut-crystal monochromator (MDCM) comprising silicon 2,6,4 and 6,2,4 reflections may lead to a stable, highly-collimated and narrow bandwidth beam. Also if utilizing 2,6,4 and 6,2,4 Bragg planes of a silicon sample, the interval between two associated Bragg peaks for the X-rays with wavelength of 0.13438 nm can be extremely small, so that the diffraction angle can be determined with high precision and the traveling time from one peak to the other can be marvelously reduced by the order of at least three compared to the established classical methods such as the Bond method. Thus this so-called self-reference comparator method can dramatically save measurement time and provide an absolute measurement on the basis of the x-ray wavelength of the MDCM, therefore a lattice spacing measurement with uncertainty of 10 -8 , for the 1mm 2 area on a silicon crystal within measurement time of a few ten seconds and has been achieved. (author)
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.
Hyper-lattice algebraic model for data warehousing

CERN Document Server

Sen, Soumya; Chaki, Nabendu

2016-01-01

This book presents Hyper-lattice, a new algebraic model for partially ordered sets, and an alternative to lattice. The authors analyze some of the shortcomings of conventional lattice structure and propose a novel algebraic structure in the form of Hyper-lattice to overcome problems with lattice. They establish how Hyper-lattice supports dynamic insertion of elements in a partial order set with a partial hierarchy between the set members. The authors present the characteristics and the different properties, showing how propositions and lemmas formalize Hyper-lattice as a new algebraic structure.
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.
Statistical hydrodynamics of lattice-gas automata

OpenAIRE

Grosfils, Patrick; Boon, Jean-Pierre; Brito López, Ricardo; Ernst, M. H.

1993-01-01

We investigate the space and time behavior of spontaneous thermohydrodynamic fluctuations in a simple fluid modeled by a lattice-gas automaton and develop the statistical-mechanical theory of thermal lattice gases to compute the dynamical structure factor, i.e., the power spectrum of the density correlation function. A comparative analysis of the theoretical predictions with our lattice gas simulations is presented. The main results are (i) the spectral function of the lattice-gas fluctuation...
Osmosis-Based Pressure Generation: Dynamics and Application

Science.gov (United States)

Li, Suyi; Billeh, Yazan N.; Wang, K. W.; Mayer, Michael

2014-01-01

This paper describes osmotically-driven pressure generation in a membrane-bound compartment while taking into account volume expansion, solute dilution, surface area to volume ratio, membrane hydraulic permeability, and changes in osmotic gradient, bulk modulus, and degree of membrane fouling. The emphasis lies on the dynamics of pressure generation; these dynamics have not previously been described in detail. Experimental results are compared to and supported by numerical simulations, which we make accessible as an open source tool. This approach reveals unintuitive results about the quantitative dependence of the speed of pressure generation on the relevant and interdependent parameters that will be encountered in most osmotically-driven pressure generators. For instance, restricting the volume expansion of a compartment allows it to generate its first 5 kPa of pressure seven times faster than without a restraint. In addition, this dynamics study shows that plants are near-ideal osmotic pressure generators, as they are composed of many small compartments with large surface area to volume ratios and strong cell wall reinforcements. Finally, we demonstrate two applications of an osmosis-based pressure generator: actuation of a soft robot and continuous volume delivery over long periods of time. Both applications do not need an external power source but rather take advantage of the energy released upon watering the pressure generators. PMID:24614529
Osmosis-based pressure generation: dynamics and application.

Science.gov (United States)

Bruhn, Brandon R; Schroeder, Thomas B H; Li, Suyi; Billeh, Yazan N; Wang, K W; Mayer, Michael

2014-01-01

This paper describes osmotically-driven pressure generation in a membrane-bound compartment while taking into account volume expansion, solute dilution, surface area to volume ratio, membrane hydraulic permeability, and changes in osmotic gradient, bulk modulus, and degree of membrane fouling. The emphasis lies on the dynamics of pressure generation; these dynamics have not previously been described in detail. Experimental results are compared to and supported by numerical simulations, which we make accessible as an open source tool. This approach reveals unintuitive results about the quantitative dependence of the speed of pressure generation on the relevant and interdependent parameters that will be encountered in most osmotically-driven pressure generators. For instance, restricting the volume expansion of a compartment allows it to generate its first 5 kPa of pressure seven times faster than without a restraint. In addition, this dynamics study shows that plants are near-ideal osmotic pressure generators, as they are composed of many small compartments with large surface area to volume ratios and strong cell wall reinforcements. Finally, we demonstrate two applications of an osmosis-based pressure generator: actuation of a soft robot and continuous volume delivery over long periods of time. Both applications do not need an external power source but rather take advantage of the energy released upon watering the pressure generators.
Osmosis-based pressure generation: dynamics and application.

Directory of Open Access Journals (Sweden)

Brandon R Bruhn

Full Text Available This paper describes osmotically-driven pressure generation in a membrane-bound compartment while taking into account volume expansion, solute dilution, surface area to volume ratio, membrane hydraulic permeability, and changes in osmotic gradient, bulk modulus, and degree of membrane fouling. The emphasis lies on the dynamics of pressure generation; these dynamics have not previously been described in detail. Experimental results are compared to and supported by numerical simulations, which we make accessible as an open source tool. This approach reveals unintuitive results about the quantitative dependence of the speed of pressure generation on the relevant and interdependent parameters that will be encountered in most osmotically-driven pressure generators. For instance, restricting the volume expansion of a compartment allows it to generate its first 5 kPa of pressure seven times faster than without a restraint. In addition, this dynamics study shows that plants are near-ideal osmotic pressure generators, as they are composed of many small compartments with large surface area to volume ratios and strong cell wall reinforcements. Finally, we demonstrate two applications of an osmosis-based pressure generator: actuation of a soft robot and continuous volume delivery over long periods of time. Both applications do not need an external power source but rather take advantage of the energy released upon watering the pressure generators.
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.
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.
Equation of state of U2Mo up-to Mbar pressure range: Ab-initio study

Science.gov (United States)

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

2018-04-01

Experimentally, U2Mo is known to exist in tetragonal structure at ambient conditions. In contrast to experimental reports, the past theoretical studies carried out in this material do not find this phase to be stable structure at zero pressure. In order to examine this discrepancy between experiment and theory, we have performed ab-initio electronic band structure calculations on this material. In our theoretical study, we have attempted to search for lowest enthalpy structure at ambient as well at high pressure up to 200 GPa, employing evolutionary structure search algorithm in conjunction with ab-inito method. Our investigations suggest that a hexagonal structure with space group symmetry P6/mmm is the lowest enthalpy structure not only at ambient pressure but also up to pressure range of ˜200 GPa. To further, substantiate the results of these static lattice calculations the elastic and lattice dynamical stability has also been analysed. The theoretical isotherm derived from these calculations has been utilized to determine the Hugoniot of this material. Various physical properties such as zero pressure equilibrium volume, bulk modulus and its pressure derivative has also been derived from theoretical isotherm.
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.

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.
Implications of Dynamic Pressure Transducer Mounting Variations on Measurements in Pyrotechnic Test Apparatus

Science.gov (United States)

Dibbern, Andreas; Crisafulli, Jeffrey; Hagopia, Michael; McDougle, Stephen H.; Saulsberry, Regor L.

2009-01-01

Accurate dynamic pressure measurements are often difficult to make within small pyrotechnic devices, and transducer mounting difficulties can cause data anomalies that lead to erroneous conclusions. Delayed initial pressure response followed by data ringing has been observed when using miniaturized pressure transducer mounting adapters required to interface transducers to small test chambers. This delayed pressure response and ringing, combined with a high data acquisition rate, has complicated data analysis. This paper compares the output signal characteristics from different pressure transducer mounting options, where the passage distance from the transducer face to the pyrotechnic chamber is varied in length and diameter. By analyzing the data and understating the associated system dynamics, a more realistic understanding of the actual dynamic pressure variations is achieved. Three pressure transducer mounting configurations (elongated, standard, and face/flush mount) were simultaneously tested using NASA standard initiators in closed volume pressure bombs. This paper also presents results of these pressure transducer mounting configurations as a result of a larger NASA Engineering and Safety Center pyrovalve test project. Results from these tests indicate the improved performance of using face/flush mounted pressure transducers in this application. This type of mounting improved initial pressure measurement response time by approximately 19 s over standard adapter mounting, eliminating most of the lag time; provided a near step-function type initial pressure increase; and greatly reduced data ringing in high data acquisition rate systems. The paper goes on to discuss other issues associated with the firing and instrumentation that are important for the tester to understand.
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)
The role of high airway pressure and dynamic strain on ventilator-induced lung injury in a heterogeneous acute lung injury model.

Science.gov (United States)

Jain, Sumeet V; Kollisch-Singule, Michaela; Satalin, Joshua; Searles, Quinn; Dombert, Luke; Abdel-Razek, Osama; Yepuri, Natesh; Leonard, Antony; Gruessner, Angelika; Andrews, Penny; Fazal, Fabeha; Meng, Qinghe; Wang, Guirong; Gatto, Louis A; Habashi, Nader M; Nieman, Gary F

2017-12-01

Acute respiratory distress syndrome causes a heterogeneous lung injury with normal and acutely injured lung tissue in the same lung. Improperly adjusted mechanical ventilation can exacerbate ARDS causing a secondary ventilator-induced lung injury (VILI). We hypothesized that a peak airway pressure of 40 cmH 2 O (static strain) alone would not cause additional injury in either the normal or acutely injured lung tissue unless combined with high tidal volume (dynamic strain). Pigs were anesthetized, and heterogeneous acute lung injury (ALI) was created by Tween instillation via a bronchoscope to both diaphragmatic lung lobes. Tissue in all other lobes was normal. Airway pressure release ventilation was used to precisely regulate time and pressure at both inspiration and expiration. Animals were separated into two groups: (1) over-distension + high dynamic strain (OD + H DS , n = 6) and (2) over-distension + low dynamic strain (OD + L DS , n = 6). OD was caused by setting the inspiratory pressure at 40 cmH 2 O and dynamic strain was modified by changing the expiratory duration, which varied the tidal volume. Animals were ventilated for 6 h recording hemodynamics, lung function, and inflammatory mediators followed by an extensive necropsy. In normal tissue (N T ), OD + L DS caused minimal histologic damage and a significant reduction in BALF total protein (p < 0.05) and MMP-9 activity (p < 0.05), as compared with OD + H DS . In acutely injured tissue (ALI T ), OD + L DS resulted in reduced histologic injury and pulmonary edema (p < 0.05), as compared with OD + H DS . Both N T and ALI T are resistant to VILI caused by OD alone, but when combined with a H DS , significant tissue injury develops.
Lattice vibrations in α-boron

International Nuclear Information System (INIS)

Richter, W.

1976-01-01

α-rhombohedral boron is the simplest boron modification, with only 12 atoms per unit cell. The boron atoms are arranged in B 12 icosahedra, which are centered at the lattice points of a primitive rhombohedral lattice. The icosahedra are slightly deformed, as the five-fold symmetry of the ideal icosahedron is incompatible with any crystal structure. The lattice dynamics of α-boron are discussed in terms of the model developed by Weber and Thorpe. (Auth.)
Phase transitions and equation of state of CsI under high pressure and the development of a focusing system for x-rays

Energy Technology Data Exchange (ETDEWEB)

Wu, Yan.

1990-11-01

The phase transitions and equation of state of ionic solid cesium iodide were studied under high pressure and room temperature in a diamond anvil cell. The studies were carried out using both energy dispersive and angular dispersive diffraction methods on synchrotron radiation sources over the pressure range from atmospheric pressure to over 300 gigapascals (3 million atmospheres). CsI undergoes a distinct phase transition at about 40 GPa, a pressure that is much lower than the reported insulator-metal transition at 110 GPa, from the atmospheric pressure B2(CsCl) structure to an orthorhombic structure. At higher pressures, a continuous distortion in the structure was observed with a final structure similar to a hcp lattice under ultra high pressure. No volume discontinuity was observed at the insulator-metal transition. The newly found transition sequence is different from the result of previous static compression studies. The current structure has a smaller unit cell volume than the previous assignment. This has resolved a long existing controversy among the previous static compression studies, the dynamic compression studies, and the theoretical studies. The current results also explain the apparent discrepancy between the present study and the previous static studies. We also present the development of a focusing system for high energy x-rays (> 12 keV) that is particularly suited for high pressure diffraction studies. This system uses a pair of multilayer coated spherical mirrors in a Kirkpatrick-Baez geometry. A focused beam size less than 10 micron in diameter can be readily achieved with sufficient intensity to perform diffraction studies. 93 refs., 46 figs., 15 tabs.
Phase transitions and equation of state of CsI under high pressure and the development of a focusing system for x-rays

International Nuclear Information System (INIS)

Wu, Yan.

1990-11-01

The phase transitions and equation of state of ionic solid cesium iodide were studied under high pressure and room temperature in a diamond anvil cell. The studies were carried out using both energy dispersive and angular dispersive diffraction methods on synchrotron radiation sources over the pressure range from atmospheric pressure to over 300 gigapascals (3 million atmospheres). CsI undergoes a distinct phase transition at about 40 GPa, a pressure that is much lower than the reported insulator-metal transition at 110 GPa, from the atmospheric pressure B2(CsCl) structure to an orthorhombic structure. At higher pressures, a continuous distortion in the structure was observed with a final structure similar to a hcp lattice under ultra high pressure. No volume discontinuity was observed at the insulator-metal transition. The newly found transition sequence is different from the result of previous static compression studies. The current structure has a smaller unit cell volume than the previous assignment. This has resolved a long existing controversy among the previous static compression studies, the dynamic compression studies, and the theoretical studies. The current results also explain the apparent discrepancy between the present study and the previous static studies. We also present the development of a focusing system for high energy x-rays (> 12 keV) that is particularly suited for high pressure diffraction studies. This system uses a pair of multilayer coated spherical mirrors in a Kirkpatrick-Baez geometry. A focused beam size less than 10 micron in diameter can be readily achieved with sufficient intensity to perform diffraction studies. 93 refs., 46 figs., 15 tabs
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.
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
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.
Strong stabilization of the Rayleigh-Taylor instability by material strength at Mbar pressures

Energy Technology Data Exchange (ETDEWEB)

Park, H S; Lorenz, K T; Cavallo, R M; Pollaine, S M; Prisbrey, S T; Rudd, R E; Becker, R C; Bernier, J V; Remington, B A

2009-11-19

Experimental results showing significant reductions from classical in the Rayleigh-Taylor (RT) instability growth rate due to high pressure effective lattice viscosity are presented. Using a laser created ramped drive, vanadium samples are compressed and accelerated quasi-isentropically at {approx}1 Mbar pressures, while maintaining the sample in the solid-state. Comparisons with simulations and theory indicate that the high pressure, high strain rate conditions trigger a phonon drag mechanism, resulting in the observed high effective lattice viscosity and strong stabilization of the RT instability.
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.)
Structural and electronic properties of Er-monopnictides under high pressure

International Nuclear Information System (INIS)

Pandit, Premlata; Srivastava, Vipul; Rajagopalan, M.; Sanyal, Sankar P.

2010-01-01

We present the results of theoretical calculations on the structural, magnetic and electronic properties of Er-monopnictides using self-consistent first principles tight-binding linear-muffin-tin-orbital (TB-LMTO) method within the atomic-sphere approximation (ASA). Both spin-polarized and non-spin-polarized calculations are performed to check the magnetic stability of these compounds. We find that ErN, ErP and ErAs are metallic in ferromagnetic (FM) phase in both the spin channels and stable in NaCl-type (B 1 ) structure at ambient pressure. We predict NaCl-type (B 1 ) to CsCl-type (B 2 ) structural phase transition in ErN, ErP and ErAs at pressures of 146.1, 60.2 and 53.2 GPa, respectively and remain metallic ferromagnetic at high pressure. We calculate equilibrium lattice constants (a), bulk modulus (B), magnetic moments (μ B ) and electronic properties of these compounds in B 1 and B 2 phases and compare with available experimental and theoretical results.
The elastic solid solution model for minerals at high pressures and temperatures

Science.gov (United States)

Myhill, R.

2018-02-01

Non-ideality in mineral solid solutions affects their elastic and thermodynamic properties, their thermobaric stability, and the equilibrium phase relations in multiphase assemblages. At a given composition and state of order, non-ideality in minerals is typically modelled via excesses in Gibbs free energy which are either constant or linear with respect to pressure and temperature. This approach has been extremely successful when modelling near-ideal solutions. However, when the lattice parameters of the solution endmembers differ significantly, extrapolations of thermodynamic properties to high pressures using these models may result in significant errors. In this paper, I investigate the effect of parameterising solution models in terms of the Helmholtz free energy, treating volume (or lattice parameters) rather than pressure as an independent variable. This approach has been previously applied to models of order-disorder, but the implications for the thermodynamics and elasticity of solid solutions have not been fully explored. Solid solution models based on the Helmholtz free energy are intuitive at a microscopic level, as they automatically include the energetic contribution from elastic deformation of the endmember lattices. A chemical contribution must also be included in such models, which arises from atomic exchange within the solution. Derivations are provided for the thermodynamic properties of n-endmember solutions. Examples of the use of the elastic model are presented for the alkali halides, pyroxene, garnet, and bridgmanite solid solutions. Elastic theory provides insights into the microscopic origins of non-ideality in a range of solutions, and can make accurate predictions of excess enthalpies, entropies, and volumes as a function of volume and temperature. In solutions where experimental data are sparse or contradictory, the Helmholtz free energy approach can be used to assess the magnitude of excess properties and their variation as a function
PPOOLEX experiments on dynamic loading with pressure feedback

International Nuclear Information System (INIS)

Puustinen, M.; Laine, J.; Raesaenen, A.

2011-01-01

This report summarizes the results of the dynamic loading experiments (DYN series) carried out with the scaled down, two compartment PPOOLEX test facility designed and constructed at LUT. Steam was blown into the dry well compartment and from there through the DN200 vertical blowdown pipe to the condensation pool filled with sub-cooled water. The main purpose of the experiments was to study dynamic loads caused by different condensation modes. Particularly, the effect of counterpressure on loads due to pressure oscillations induced by chugging was of interest. Before the experiments the condensation pool was filled with isothermal water so that the blowdown pipe outlet was submerged by 1.03-1.11 m. The initial temperature of the pool water varied from 11 deg. C to 63 deg. C, the steam flow rate from 290 g/s to 1220 g/s and the temperature of incoming steam from 132 deg. C to 182 deg. C. Non-condensables were pushed from the dry well into the gas space of the wet well with a short discharge of steam before the recorded period of the experiments. As a result of this procedure, the system pressure was at an elevated level in the beginning of the actual experiments. An increased counterpressure was used in the last experiment of the series. The diminishing effect of increased system pressure on chugging intensity and on measured loads is evident from the results of the last experiment. The highest pressure pulses both inside the blowdown pipe and in the condensation pool were about half of those measured with a lower system pressure but otherwise with similar test parameters. The experiments on dynamic loading gave expected results. The loads experienced by pool structures depended strongly on the steam mass flow rate, pool water temperature and system pressure. The DYN experiments indicated that chugging and condensation within the blowdown pipe cause significant dynamic loads in case of strongly sub-cooled pool water. The level of pool water temperature is decisive
PPOOLEX experiments on dynamic loading with pressure feedback

Energy Technology Data Exchange (ETDEWEB)

Puustinen, M.; Laine, J.; Raesaenen, A. (Lappeenranta Univ. of Technology, Nuclear Safety Research Unit (Finland))

2011-01-15

This report summarizes the results of the dynamic loading experiments (DYN series) carried out with the scaled down, two compartment PPOOLEX test facility designed and constructed at LUT. Steam was blown into the dry well compartment and from there through the DN200 vertical blowdown pipe to the condensation pool filled with sub-cooled water. The main purpose of the experiments was to study dynamic loads caused by different condensation modes. Particularly, the effect of counterpressure on loads due to pressure oscillations induced by chugging was of interest. Before the experiments the condensation pool was filled with isothermal water so that the blowdown pipe outlet was submerged by 1.03-1.11 m. The initial temperature of the pool water varied from 11 deg. C to 63 deg. C, the steam flow rate from 290 g/s to 1220 g/s and the temperature of incoming steam from 132 deg. C to 182 deg. C. Non-condensables were pushed from the dry well into the gas space of the wet well with a short discharge of steam before the recorded period of the experiments. As a result of this procedure, the system pressure was at an elevated level in the beginning of the actual experiments. An increased counterpressure was used in the last experiment of the series. The diminishing effect of increased system pressure on chugging intensity and on measured loads is evident from the results of the last experiment. The highest pressure pulses both inside the blowdown pipe and in the condensation pool were about half of those measured with a lower system pressure but otherwise with similar test parameters. The experiments on dynamic loading gave expected results. The loads experienced by pool structures depended strongly on the steam mass flow rate, pool water temperature and system pressure. The DYN experiments indicated that chugging and condensation within the blowdown pipe cause significant dynamic loads in case of strongly sub-cooled pool water. The level of pool water temperature is decisive
Structural and electronic response of U{sub 3}Fe{sub 4}Ge{sub 4} to high pressure

Energy Technology Data Exchange (ETDEWEB)

Henriques, M. S., E-mail: henriques@fzu.cz [Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 182 21 Prague (Czech Republic); CCTN, IST/CFMCUL, University of Lisbon, Nuclear and Technological Campus, P-2695-066 Bobadela (Portugal); Gorbunov, D. I.; Andreev, A. V.; Arnold, Z. [Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 182 21 Prague (Czech Republic); Prchal, J.; Havela, L. [Faculty of Mathematics and Physics, Department of Condensed Matter Physics, Charles University in Prague, Ke Karlovu 5, 121 16 Prague (Czech Republic); Raison, P.; Heathman, S.; Griveau, J.-C.; Colineau, E. [European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, 76125 Karlsruhe (Germany); Gonçalves, A. P. [CCTN, IST/CFMCUL, University of Lisbon, Nuclear and Technological Campus, P-2695-066 Bobadela (Portugal)

2015-03-21

Structural, magnetic, and electrical properties have been studied on a U{sub 3}Fe{sub 4}Ge{sub 4} single crystal under hydrostatic pressure. The orthorhombic crystal structure is found to be stable up to 30 GPa, the highest applied pressure, but the compressibility is strongly anisotropic. Contrary to typical uranium intermetallics for which the softest lattice direction is along the shortest inter-uranium links, in U{sub 3}Fe{sub 4}Ge{sub 4} the lattice is compressed most in a perpendicular direction for the high pressure range. The elastic properties are modified considerably in the vicinity of 1 GPa when the b axis is transformed from least compressible to most compressible. The bulk modulus is found to be about 150 GPa. The anomalies in the elastic properties are reflected in the electronic properties that consistently indicate a change of the magnetic ground state from ferromagnetic to antiferromagnetic. Both types of order exhibit a gap in the magnon spectrum; however, it is twice as high for the ferromagnetic state. The magnetoresistance reveals field-induced transitions of different origins in the antiferromagnetic state along the easy and hard magnetization directions.
Effect of sintering pressure on structure and magnetic properties of Zn0.99Ni0.01O bulk samples synthesized under different pressures

International Nuclear Information System (INIS)

Wang, Yongqiang; Yuan, Chaosheng; Su, Lei; Wang, Zheng; Hao, Junhong; Ren, Yufen

2015-01-01

A series of Zn 0.99 Ni 0.01 O bulk samples were prepared by a coprecipitation method, and then sintered at 600 °C under various pressures from normal pressure(NP) to 3 GPa. The effects of sintering pressure (P S ) on the structure, morphology and magnetic properties of the doping samples were investigated in detail. The XRD and HRTEM results reveal that all samples are of single-phase hexagonal structure. Compared with the sample sintered at normal pressure, the lattice parameters a and c of the samples sintered at high pressures (HP) show a sharply decrease. With the increase of sintering pressure, the particle size gradually increases as well as the particles get closer to each other. At 300 K, the sample sintered at normal pressure shows a superparamagnetic-like behavior, while the samples sintered at high pressures display typical ferromagnetic behaviors. The saturation magnetization of the samples sintered at high pressures is three orders of magnitude larger than that of the one sintered at normal pressure. Our results reveal that an appropriate sintering pressure can tune the magnetic properties of Ni-doped ZnO system by changing the lattice parameters, particle size and inter-particle spacing, which may be helpful to the practical applications. - Highlights: • A series of Zn 0.99 Ni 0.01 O bulk samples were sintered in different pressures. • The lattice constants of the samples sintered at high pressure clearly decrease. • The particle size increases gradually with the increase of sintering pressure. • The samples sintered at different pressures show different magnetic behaviors. • Appropriate sintering pressure can tune the magnetic properties of Zn–Ni–O system
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.
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.

High-Frequency Dynamic Nuclear Polarization in the Nuclear Rotating Frame

DEFF Research Database (Denmark)

Farrar, C. T.; Hall, D. A.; Gerfen, G. J.

2000-01-01

A proton dynamic nuclear polarization (DNP) NMR signal enhancement (ϵ) close to thermal equilibrium, ϵ = 0.89, has been obtained at high field (B0 = 5 T, νepr = 139.5 GHz) using 15 mM trityl radical in a 40:60 water/glycerol frozen solution at 11 K. The electron-nuclear polarization transfer...... is performed in the nuclear rotating frame with microwave irradiation during a nuclear spin-lock pulse. The growth of the signal enhancement is governed by the rotating frame nuclear spin–lattice relaxation time (T1ρ), which is four orders of magnitude shorter than the nuclear spin–lattice relaxation time (T1n......). Due to the rapid polarization transfer in the nuclear rotating frame the experiment can be recycled at a rate of 1/T1ρ and is not limited by the much slower lab frame nuclear spin–lattice relaxation rate (1/T1n). The increased repetition rate allowed in the nuclear rotating frame provides an effective...
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
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.
Flux lattice melting in high-Tc superconductors

International Nuclear Information System (INIS)

Houghton, A.; Pelcovits, R.A.; Sudbo, A.

1989-01-01

We derive the wave-vector-dependent elastic moduli for a flux line lattice in compounds with underlying tetragonal crystalline symmetry. We find that it is essential to retain wave-vector dependence of the moduli when dealing with compounds where κ is large, as it is in the high-T c materials. We use our results to establish a Lindemann criterion for flux lattice melting, which we then compare with experimental data on two materials, and find excellent agreement. The melting curves are suppressed well below the mean-field superconducting-normal transition line and are linear in temperature over a wide range of magnetic fields. The point H=0, T=T c is approached as 1-T/T c ∼H 1/2 . The degree of suppression of the melting curves among the different compounds is accounted for in the main by differences in mass anisotropy
Lattice design in high-energy particle accelerators

CERN Document Server

Holzer, B J

2006-01-01

This lecture introduces storage-ring lattice desing. Applying the formalism that has been established in transverse beam optics, the basic principles of the development of a magnet lattice are explained and the characteristics of the resulting magnet structure are discussed. The periodic assembly of a storage ring cell with its boundary conditions concerning stability and scaling of the beam optics parameters is addressed as well as special lattice structures: drifts, mini beta insertions, dispersion suppressors, etc. In addition to the exact calculations indispensable for a rigorous treatment of the matter, scaling rules are shown and simple rules of thumb are included that enable the lattice designer to do the first estimates and get the basic numbers ‘on the back of an envelope’.
In-clustering effects in InAlN and InGaN revealed by high pressure studies

DEFF Research Database (Denmark)

Gorczyca, I.; Suski, T.; Kaminska, A.

2010-01-01

results are compared with the results of photoluminescence measurements performed at high hydrostatic pressures on InAlN and InGaN quasi-bulk epilayers. We discuss the modification of the uppermost valence band due to formation of In clusters which, together with the related lattice relaxations, may......Electronic band structure calculations of InAlN and InGaN under pressure are presented for two different arrangements of the In atoms, uniform and clustered. The band gap pressure coefficients exhibit strong bowing, and the effect is especially large when indium atoms are clustered. The theoretical...
Dynamic pressure sensor calibration techniques offering expanded bandwidth with increased resolution

Science.gov (United States)

Wisniewiski, David

2015-03-01

Advancements in the aerospace, defense and energy markets are being made possible by increasingly more sophisticated systems and sub-systems which rely upon critical information to be conveyed from the physical environment being monitored through ever more specialized, extreme environment sensing components. One sensing parameter of particular interest is dynamic pressure measurement. Crossing the boundary of all three markets (i.e. aerospace, defense and energy) is dynamic pressure sensing which is used in research and development of gas turbine technology, and subsequently embedded into a control loop used for long-term monitoring. Applications include quantifying the effects of aircraft boundary layer ingestion into the engine inlet to provide a reliable and robust design. Another application includes optimization of combustor dynamics by "listening" to the acoustic signature so that fuel-to-air mixture can be adjusted in real-time to provide cost operating efficiencies and reduced NOx emissions. With the vast majority of pressure sensors supplied today being calibrated either statically or "quasi" statically, the dynamic response characterization of the frequency dependent sensitivity (i.e. transfer function) of the pressure sensor is noticeably absent. The shock tube has been shown to be an efficient vehicle to provide frequency response of pressure sensors from extremely high frequencies down to 500 Hz. Recent development activity has lowered this starting frequency; thereby augmenting the calibration bandwidth with increased frequency resolution so that as the pressure sensor is used in an actual test application, more understanding of the physical measurement can be ascertained by the end-user.
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.
Hydration-reduced lattice thermal conductivity of olivine in Earth's upper mantle.

Science.gov (United States)

Chang, Yun-Yuan; Hsieh, Wen-Pin; Tan, Eh; Chen, Jiuhua

2017-04-18

Earth's water cycle enables the incorporation of water (hydration) in mantle minerals that can influence the physical properties of the mantle. Lattice thermal conductivity of mantle minerals is critical for controlling the temperature profile and dynamics of the mantle and subducting slabs. However, the effect of hydration on lattice thermal conductivity remains poorly understood and has often been assumed to be negligible. Here we have precisely measured the lattice thermal conductivity of hydrous San Carlos olivine (Mg 0.9 Fe 0.1 ) 2 SiO 4 (Fo90) up to 15 gigapascals using an ultrafast optical pump-probe technique. The thermal conductivity of hydrous Fo90 with ∼7,000 wt ppm water is significantly suppressed at pressures above ∼5 gigapascals, and is approximately 2 times smaller than the nominally anhydrous Fo90 at mantle transition zone pressures, demonstrating the critical influence of hydration on the lattice thermal conductivity of olivine in this region. Modeling the thermal structure of a subducting slab with our results shows that the hydration-reduced thermal conductivity in hydrated oceanic crust further decreases the temperature at the cold, dry center of the subducting slab. Therefore, the olivine-wadsleyite transformation rate in the slab with hydrated oceanic crust is much slower than that with dry oceanic crust after the slab sinks into the transition zone, extending the metastable olivine to a greater depth. The hydration-reduced thermal conductivity could enable hydrous minerals to survive in deeper mantle and enhance water transportation to the transition zone.
Structural phase transition and dynamical properties of PbTiO3 simulated by molecular dynamics

International Nuclear Information System (INIS)

Costa, S C; Pizani, P S; Rino, J P; Borges, D S

2005-01-01

The temperature- and pressure-induced structural phase transition in PbTiO 3 is studied with the isoenthalpic-isobaric molecular-dynamics method, using an effective two-body interaction potential. The tetragonal to cubic transformation is successfully reproduced with both temperature and pressure. The behaviour of lattice parameters, vibrational density of states, and phonon anharmonicity with temperature and pressure are in very good agreement with experimental data. Two- and three-body correlations were analysed through pair distribution functions, coordination numbers and bond-angle distributions
Additional Quadrupoles At Center Of Long Straights In The NSLS-II Lattice

International Nuclear Information System (INIS)

Lin, F.; Bengtsson, J.; Guo, W.; Krinsky, S.; Li, Y.; Yang, L.

2011-01-01

The NSLS-II storage ring lattice is comprised of 30 DBA cells arranged in 15 superperiods. There are 15 long straight sections (9.3m) for injection, RF and insertion devices and 15 shorter straights (6.6m) for insertion devices. In the baseline lattice, the short straights have small horizontal and vertical beta functions but the long straights have large horizontal beta function optimized for injection. In this paper, we explore the possibility of installing additional quadrupoles at the center of selected long straight sections in order to provide two low-beta source locations for undulators in the same straight. The required modification to the linear lattice is discussed as well as the preservation of adequate dynamic aperture required for good injection efficiency and adequate Touschek lifetime. This paper discusses the possibility of producing two low-beta source locations for optimum brightness of undulators in the long straights of NSLS-II lattice by installing additional quadrupoles at the center. The linear optics is optimized to satisfy the requirements of lattice function and properties. Nonlinear optimization for a lattice with working point at (37.16, 17.22) is performed. Considering the magnets misalignment errors and physical apertures, we calculate the frequency maps and plot the tune footprint. The results show that the modified high-low beta function lattice can achieve a modest dynamic aperture in this preliminary study. Further work will continue to expand the dynamic aperture to meet the requirement of good injection efficiency and sufficient Touschek lifetime.
Experimental determination of bulk modulus of 14Å tobermorite using high pressure synchrotron X-ray diffraction

KAUST Repository

Oh, Jae Eun; Clark, Simon M.; Wenk, Hans-Rudolf; Monteiro, Paulo J.M.

2012-01-01

Using a diamond anvil cell, 14 Å tobermorite, a structural analogue of calcium silicate hydrates (C-S-H), was examined by high-pressure synchrotron X-ray diffraction up to 4.8 GPa under hydrostatic conditions. The bulk modulus of 14 Å tobermorite was calculated, K o = 47 GPa. Comparison of the current results with previous high pressure studies on C-S-H(I) indicates that: (1) the compression behavior of the lattice parameters a and b of 14 Å tobermorite and C-S-H(I) are very similar, implying that both materials may have very similar Ca-O layers, and also implying that an introduction of structural defects into the Ca-O layers may not substantially change in-plane incompressibility of the ab plane of 14 Å tobermorite; and (2) the bulk modulus values of 14 Å tobermorite and C-S-H(I) are dominated by the incompressibility of the lattice parameter c, which is directly related to the interlayer spacing composed of dreierketten silicate chains, interlayer Ca, and water molecules. © 2011 Elsevier Ltd. All rights reserved.
Experimental determination of bulk modulus of 14Å tobermorite using high pressure synchrotron X-ray diffraction

KAUST Repository

Oh, Jae Eun

2012-02-01

Using a diamond anvil cell, 14 Å tobermorite, a structural analogue of calcium silicate hydrates (C-S-H), was examined by high-pressure synchrotron X-ray diffraction up to 4.8 GPa under hydrostatic conditions. The bulk modulus of 14 Å tobermorite was calculated, K o = 47 GPa. Comparison of the current results with previous high pressure studies on C-S-H(I) indicates that: (1) the compression behavior of the lattice parameters a and b of 14 Å tobermorite and C-S-H(I) are very similar, implying that both materials may have very similar Ca-O layers, and also implying that an introduction of structural defects into the Ca-O layers may not substantially change in-plane incompressibility of the ab plane of 14 Å tobermorite; and (2) the bulk modulus values of 14 Å tobermorite and C-S-H(I) are dominated by the incompressibility of the lattice parameter c, which is directly related to the interlayer spacing composed of dreierketten silicate chains, interlayer Ca, and water molecules. © 2011 Elsevier Ltd. All rights reserved.
Roller pressure algometry as a new tool for assessing dynamic pressure sensitivity in migraine

DEFF Research Database (Denmark)

Guerrero-Peral, Ángel L.; Ruíz, Marina; Barón, Johanna

2018-01-01

from 500 to 5300 g. Each roller was moved at a speed of 0.5 cm/sec over a 60 mm horizontal line covering the temporalis muscle. The dynamic pain threshold (the pressure level of the first painful roller) and pain elicited during the pain threshold (roller evoked pain) were determined. Static pressure...... pain thresholds were assessed over the temporalis muscle, C5/C6 joint, second metacarpal, and tibialis anterior. Results Side-to-side consistency between dynamic pain threshold (rs = 0.769, p ... was slightly stronger in chronic migraine. Pain during dynamic pain threshold was negatively associated with widespread pressure pain thresholds (-0.336
Mode-coupling of interaction quenched ultracold bosons in periodically driven lattices

Science.gov (United States)

Mistakidis, Simeon; Schmelcher, Peter

2016-05-01

The out-of-equilibrium dynamics of interaction quenched finite ultracold bosonic ensembles in periodically driven one-dimensional optical lattices is investigated. As a first attempt a brief analysis of the dynamics caused exclusively by the periodically driven lattice is presented and the induced low-lying modes are introduced. It is shown that the periodic driving enforces the bosons in the outer wells to exhibit out-of-phase dipole-like modes, while in the central well the cloud experiences a local-breathing mode. The dynamical behavior of the system is investigated with respect to the driving frequency, revealing a resonant-like behavior of the intra-well dynamics. Subsequently, we drive the system to a highly non-equilibrium state by performing an interaction quench upon the periodically driven lattice. This protocol gives 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. Finally, our study reveals that the position of the resonances can be adjusted e.g. via the driving frequency or the atom number manifesting their many-body nature. Deutsche Forschungsgemeinschaft (DFG) in the framework of the SFB 925 ``Light induced dynamics and control of correlated quantum systems''.
Design and high order optimization of the ATF2 lattices

CERN Document Server

Marin, E; Woodley, M; Kubo, K; Okugi, T; Tauchi, T; Urakawa, J; Tomas, R

2013-01-01

The next generation of future linear colliders (LC) demands nano-meter beam sizes at the interaction point (IP) in order to reach the required luminosity. The final focus system (FFS) of a LC is meant to deliver such small beam sizes. The Accelerator Test Facility (ATF) aims to test the feasibility of the new local chromaticity correction scheme which the future LCs are based on. To this end the ATF2 nominal and ultra-low beta* lattices are design to vertically focus the beam at the IP to 37nm and 23nm, respectively if error-free lattices are considered. However simulations show that the measured field errors of the ATF2 magnets preclude to reach the mentioned spot sizes. This paper describes the optimization of high order aberrations of the ATF2 lattices in order to minimize the detrimental effect of the measured multipole components for both ATF2 lattices. Specifically three solutions are studied, the replacement of the last focusing quadrupole (QF1FF), insertion of octupole magnets and optics modification....
Ising antiferromagnet on the Archimedean lattices

Science.gov (United States)

Yu, Unjong

2015-06-01

Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.
Lattice Waves, Spin Waves, and Neutron Scattering

Science.gov (United States)

Brockhouse, Bertram N.

1962-03-01

Use of neutron inelastic scattering to study the forces between atoms in solids is treated. One-phonon processes and lattice vibrations are discussed, and experiments that verified the existence of the quantum of lattice vibrations, the phonon, are reviewed. Dispersion curves, phonon frequencies and absorption, and models for dispersion calculations are discussed. Experiments on the crystal dynamics of metals are examined. Dispersion curves are presented and analyzed; theory of lattice dynamics is considered; effects of Fermi surfaces on dispersion curves; electron-phonon interactions, electronic structure influence on lattice vibrations, and phonon lifetimes are explored. The dispersion relation of spin waves in crystals and experiments in which dispersion curves for spin waves in Co-Fe alloy and magnons in magnetite were obtained and the reality of the magnon was demonstrated are discussed. (D.C.W)
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
Fiber-Optic Pressure Sensor With Dynamic Demodulation Developed

Science.gov (United States)

Lekki, John D.

2002-01-01

Researchers at the NASA Glenn Research Center developed in-house a method to detect pressure fluctuations using a fiber-optic sensor and dynamic signal processing. This work was in support of the Intelligent Systems Controls and Operations project under NASA's Information Technology Base Research Program. We constructed an optical pressure sensor by attaching a fiber-optic Bragg grating to a flexible membrane and then adhering the membrane to one end of a small cylinder. The other end of the cylinder was left open and exposed to pressure variations from a pulsed air jet. These pressure variations flexed the membrane, inducing a strain in the fiber-optic grating. This strain was read out optically with a dynamic spectrometer to record changes in the wavelength of light reflected from the grating. The dynamic spectrometer was built in-house to detect very small wavelength shifts induced by the pressure fluctuations. The spectrometer is an unbalanced interferometer specifically designed for maximum sensitivity to wavelength shifts. An optimum pathlength difference, which was determined empirically, resulted in a 14-percent sensitivity improvement over theoretically predicted path-length differences. This difference is suspected to be from uncertainty about the spectral power difference of the signal reflected from the Bragg grating. The figure shows the output of the dynamic spectrometer as the sensor was exposed to a nominally 2-kPa peak-to-peak square-wave pressure fluctuation. Good tracking, sensitivity, and signal-to-noise ratios are evident even though the sensor was constructed as a proof-of-concept and was not optimized in any way. Therefore the fiber-optic Bragg grating, which is normally considered a good candidate as a strain or temperature sensor, also has been shown to be a good candidate for a dynamic pressure sensor.

On the dynamics of a subnanosecond breakdown in nitrogen below atmospheric pressures

Energy Technology Data Exchange (ETDEWEB)

Shklyaev, V. A., E-mail: shklyaev@to.hcei.tsc.ru, E-mail: beh@loi.hcei.tsc.ru [Laboratory of Theoretical Physics, Institute of High Current Electronics, Russian Academy of Sciences, 2/3 Akademichesky Ave., 634055 Tomsk (Russian Federation); Institute of High Technology Physics, National Research Tomsk Polytechnic University, 30 Lenin Avenue, 634050 Tomsk (Russian Federation); Baksht, E. Kh., E-mail: shklyaev@to.hcei.tsc.ru, E-mail: beh@loi.hcei.tsc.ru; Tarasenko, V. F. [Laboratory of Optical Radiations, Institute of High Current Electronics, Russian Academy of Sciences, 2/3 Akademichesky Ave., 634055 Tomsk (Russian Federation); Belomyttsev, S. Ya.; Grishkov, A. A. [Laboratory of Theoretical Physics, Institute of High Current Electronics, Russian Academy of Sciences, 2/3 Akademichesky Ave., 634055 Tomsk (Russian Federation); Burachenko, A. G. [Laboratory of Optical Radiations, Institute of High Current Electronics, Russian Academy of Sciences, 2/3 Akademichesky Ave., 634055 Tomsk (Russian Federation); Laboratory of Low Temperature Plasma, Tomsk State University, 36 Lenin Ave., 634050 Tomsk (Russian Federation)

2015-12-07

The dynamics of a breakdown in a gas-filled diode with a highly inhomogeneous electric field was studied in experiments at a time resolution of ∼100 ps and in numerical simulation by the 2D axisymmetric particle-in-cell (PIC) code XOOPIC. The diode was filled with nitrogen at pressures of up to 100 Torr. The dynamics of the electric field distribution in the diode during the breakdown was analyzed, and the factors that limit the pulse duration of the runaway electron beam current at different pressures were determined.
Matter-wave bright solitons in effective bichromatic lattice potentials

Indian Academy of Sciences (India)

Matter-wave bright solitons in bichromatic lattice potentials are considered and their dynamics for different lattice environments are studied. Bichromatic potentials are created from superpositions of (i) two linear optical lattices and (ii) a linear and a nonlinear optical lattice. Effective potentials are found for the solitons in both ...
Quasi-two-dimensional metallic hydrogen inside di-phosphide at high pressure

International Nuclear Information System (INIS)

Degtyarenko, N N; Mazur, E A

2016-01-01

The method of mathematical modelling was used for the calculation of the structural, electronic, phononic, and other characteristics of various normal phases of phosphorus hydrides with stoichiometry PH k . It was shown that the di-phosphine may form 2D lattice of the metallic hydrogen in it, stabilized by phosphorus atoms under high hydrostatic pressure. The resulting structure with the elements of H-P-H has a locally stable (or metastable) phonon spectrum. The properties of di-phosphine were compared with the properties of similar structures such as the sulphur hydrides. (paper)
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)
High-pressure single-crystal neutron diffraction (to 20 kbar) using a pulsed source: Preliminary investigation of Tl3PSe4

International Nuclear Information System (INIS)

Alkire, R.W.; Larson, A.C.; Vergamini, P.J.; Schirber, J.E.; Morosin, B.

1985-01-01

A new technique is described for performing high-pressure single-crystal neutron diffraction [up to 20 kbar (2GPa) at room temperature], using a BeCu pressure cell, an area detector and the Los Alamos National Laboratory pulsed neutron source. Success of this method depends on the increase in information available with a multi-wavelength pulse neutron source, a novel orientation of a cylindrically symmetric pressure cell with its axis coincident with the neutron beam and a specific crystal orientation within the pressure cell. Bragg scattering from the pressure cell is avoided and background for a given 2theta is constant. For a crystal of orthorhombic or higher symmetry oriented with the incident beam passing midway between the major lattice vectors, it will be possible to refine a complete three-dimensional structure with data collected from only one pressure loading. Preliminary investigations of Tl 3 PSe 4 lattice parameters (space group Pcmn) at 15(1)kbar yielded linear compressibilities (. 1000 in kbar -1 ) of Ksub(a) = 1.05(8), Ksub(b) = 1.50(10), Ksub(c) = 1.20(8). The anisotropic compressibility is explained by examination of the ambient-pressure room-temperature structure. (orig.)
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.
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.
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.
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)
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)
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)
Assessment of deep dynamic mechanical sensitivity in individuals with tension-type headache: The dynamic pressure algometry.

Science.gov (United States)

Palacios-Ceña, M; Wang, K; Castaldo, M; Guerrero-Peral, Á; Caminero, A B; Fernández-de-Las-Peñas, C; Arendt-Nielsen, L

2017-09-01

To explore the validity of dynamic pressure algometry for evaluating deep dynamic mechanical sensitivity by assessing its association with headache features and widespread pressure sensitivity in tension-type headache (TTH). One hundred and eighty-eight subjects with TTH (70% women) participated. Deep dynamic sensitivity was assessed with a dynamic pressure algometry set (Aalborg University, Denmark © ) consisting of 11 different rollers including fixed levels from 500 g to 5300 g. Each roller was moved at a speed of 0.5 cm/s over a 60-mm horizontal line covering the temporalis muscle. Dynamic pain threshold (DPT-level of the first painful roller) was determined and pain intensity during DPT was rated on a numerical pain rate scale (NPRS, 0-10). Headache clinical features were collected on a headache diary. As gold standard, static pressure pain thresholds (PPT) were assessed over temporalis, C5/C6 joint, second metacarpal, and tibialis anterior muscle. Side-to-side consistency between DPT (r = 0.843, p r > 0.656, all p headaches supporting that deep dynamic pressure sensitivity within the trigeminal area is consistent with widespread pressure sensitivity. Assessing deep static and dynamic somatic tissue pain sensitivity may provide new opportunities for differentiated diagnostics and possibly a new tool for assessing treatment effects. The current study found that dynamic pressure algometry in the temporalis muscle was associated with widespread pressure pain sensitivity in individuals with tension-type headache. The association was independent of the frequency of headaches. Assessing deep static and dynamic somatic tissue pain sensitivity may provide new opportunities for differentiated diagnostics and possibly a tool for assessing treatment effects. © 2017 European Pain Federation - EFIC®.
Thermodynamics of high-pressure ice polymorphs : ices III and V

NARCIS (Netherlands)

Tchijov, [No Value; Ayala, RB; Leon, GC; Nagornov, O

Thermodynamic properties of high-pressure ice polymorphs, ices III and V, are studied theoretically. The results of TIP4P molecular dynamics simulations in the NPT ensemble are used to calculate the temperature dependence of the specific volume of ices III and V at pressures 0.25 and 0.5 GPa,
Compact lattice QED with Wilson fermions

International Nuclear Information System (INIS)

Hoferichter, A.

1994-08-01

We study the phase structure and the chiral limit of 4d compact lattice QED with Wilson fermions (both dynamical and quenched). We use the standard Wilson gauge action and also a modified one suppressing lattice artifacts. Different techniques and observables to locate the chiral limit are discussed. (orig.)
Entropic multirelaxation lattice Boltzmann models for turbulent flows

Science.gov (United States)

Bösch, Fabian; Chikatamarla, Shyam S.; Karlin, Ilya V.

2015-10-01

We present three-dimensional realizations of a class of lattice Boltzmann models introduced recently by the authors [I. V. Karlin, F. Bösch, and S. S. Chikatamarla, Phys. Rev. E 90, 031302(R) (2014), 10.1103/PhysRevE.90.031302] and review the role of the entropic stabilizer. Both coarse- and fine-grid simulations are addressed for the Kida vortex flow benchmark. We show that the outstanding numerical stability and performance is independent of a particular choice of the moment representation for high-Reynolds-number flows. We report accurate results for low-order moments for homogeneous isotropic decaying turbulence and second-order grid convergence for most assessed statistical quantities. It is demonstrated that all the three-dimensional lattice Boltzmann realizations considered herein converge to the familiar lattice Bhatnagar-Gross-Krook model when the resolution is increased. Moreover, thanks to the dynamic nature of the entropic stabilizer, the present model features less compressibility effects and maintains correct energy and enstrophy dissipation. The explicit and efficient nature of the present lattice Boltzmann method renders it a promising candidate for both engineering and scientific purposes for highly turbulent flows.
A total pressure-saturation formulation of two-phase flow incorporating dynamic effects in the capillary-pressure-saturation relationship

Energy Technology Data Exchange (ETDEWEB)

Dahle, H K; Celia, M A; Hassanizadeh, S M; Karlsen, K H

2002-07-01

New theories suggest that the relationship between capillary pressure and saturation should be enhanced by a dynamic term that is proportional to the time rate of change of saturation. This so-called dynamic capillary pressure formulation is supported by laboratory experiments, and can be included in various forms of the governing equations for two-phase flow in porous media. An extended model of two-phase flow in porous media may be developed based on fractional flow curves and a total pressure - saturation description that includes the dynamic capillary pressure terms. A dimensionless form of the resulting equation set provides an ideal tool to study the relative importance of the dynamic capillary pressure effect. This equation provides a rich set of mathematical research questions, and numerical solutions to the equation provide insights into the behavior of two-phase immiscible flow. For typical two-phase flow systems, dynamic capillary pressure acts to retard infiltration fronts, with responses dependent on system parameters including boundary conditions. Recent theoretical work suggests that the traditional algebraic relationship between capillary pressure and saturation may be inadequate. Instead, a so-called dynamic capillary pressure formulation is needed, where capillary pressure is defined as a thermodynamic variable, and the difference between phase pressures is only equal to the capillary pressure at equilibrium. Under dynamic conditions, the disequilibrium between phase-pressure differences and the capillary pressure is taken to be proportional to the time rate of change of saturation. A recent study by Hassanizadeh et al. presents experimental evidence, culled from the literature, to support this claim. Numerical simulations using dynamic pore-scale network models and upscaling also support the claim. Hassanizadeh et al. also presented numerical solutions for an enhanced version of Richards' equation that included the dynamic terms. A preliminary
Tuning the magnetic properties of pure hafnium by high pressure torsion

International Nuclear Information System (INIS)

Cepeda-Jiménez, C.M.; Beltrán, J.I.; Hernando, A.; García, M.A.; Ynduráin, F.; Zhilyaev, A.; Pérez-Prado, M.T.

2017-01-01

This work demonstrates that room temperature (RT) ferromagnetism might be triggered in pure hafnium (Hf), a classic paramagnet, by severe plastic deformation (SPD) via high pressure torsion (HPT). The origin of this phenomenon is elucidated by a combined approach including density functional theory (DFT) calculations and transmission electron microscopy (TEM). In particular, it is shown that the elastic lattice distorsions induced in pure Hf as a consequence of grain refinement down to the nanocrystalline regime by HPT lead to the development of a new monoclinic crystalline structure that exhibits a spontaneous magnetization at RT. DFT calculations are utilized to prove that local stretching of the original pure Hf hexagonal close packed (hcp) lattice along specific pyramidal directions, due to the presence of internal stresses in the deformed nanostructure, may give rise to the emergence of the monoclinic phase, which is endowed with a net magnetic moment. An excellent agreement is found between DFT calculations and experimental TEM observations, which provide a first evidence of the presence of the pure Hf monoclinic crystal lattice. This work shows that SPD may constitute a viable, yet widely unexplored, strategy to tune the magnetic properties and, in particular, to induce RT ferromagnetism in bulk non-magnetic metals.
Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide

KAUST Repository

Nayak, Avinash P.

2015-01-14

Controlling the band gap by tuning the lattice structure through pressure engineering is a relatively new route for tailoring the optoelectronic properties of two-dimensional (2D) materials. Here, we investigate the electronic structure and lattice vibrational dynamics of the distorted monolayer 1T-MoS2 (1T′) and the monolayer 2H-MoS2 via a diamond anvil cell (DAC) and density functional theory (DFT) calculations. The direct optical band gap of the monolayer 2H-MoS2 increases by 11.7% from 1.85 to 2.08 eV, which is the highest reported for a 2D transition metal dichalcogenide (TMD) material. DFT calculations reveal a subsequent decrease in the band gap with eventual metallization of the monolayer 2H-MoS2, an overall complex structure-property relation due to the rich band structure of MoS2. Remarkably, the metastable 1T′-MoS2 metallic state remains invariant with pressure, with the J2, A1g, and E2g modes becoming dominant at high pressures. This substantial reversible tunability of the electronic and vibrational properties of the MoS2 family can be extended to other 2D TMDs. These results present an important advance toward controlling the band structure and optoelectronic properties of monolayer MoS2 via pressure, which has vital implications for enhanced device applications.
High Pressure Scanning Tunneling Microscopy and High PressureX-ray Photoemission Spectroscopy Studies of Adsorbate Structure,Composition and Mobility during Catalytic Reactions on A Model SingleCrystal

Energy Technology Data Exchange (ETDEWEB)

Montano, Max O. [Univ. of California, Berkeley, CA (United States)

2006-01-01

Our research focuses on taking advantage of the ability of scanning tunneling microscopy (STM) to operate at high-temperatures and high-pressures while still providing real-time atomic resolution images. We also utilize high-pressure x-ray photoelectron spectroscopy (HPXPS) to monitor systems under identical conditions thus giving us chemical information to compare and contrast with the structural and dynamic data provided by STM.
Recursive regularization step for high-order lattice Boltzmann methods

Science.gov (United States)

Coreixas, Christophe; Wissocq, Gauthier; Puigt, Guillaume; Boussuge, Jean-François; Sagaut, Pierre

2017-09-01

A lattice Boltzmann method (LBM) with enhanced stability and accuracy is presented for various Hermite tensor-based lattice structures. The collision operator relies on a regularization step, which is here improved through a recursive computation of nonequilibrium Hermite polynomial coefficients. In addition to the reduced computational cost of this procedure with respect to the standard one, the recursive step allows to considerably enhance the stability and accuracy of the numerical scheme by properly filtering out second- (and higher-) order nonhydrodynamic contributions in under-resolved conditions. This is first shown in the isothermal case where the simulation of the doubly periodic shear layer is performed with a Reynolds number ranging from 104 to 106, and where a thorough analysis of the case at Re=3 ×104 is conducted. In the latter, results obtained using both regularization steps are compared against the Bhatnagar-Gross-Krook LBM for standard (D2Q9) and high-order (D2V17 and D2V37) lattice structures, confirming the tremendous increase of stability range of the proposed approach. Further comparisons on thermal and fully compressible flows, using the general extension of this procedure, are then conducted through the numerical simulation of Sod shock tubes with the D2V37 lattice. They confirm the stability increase induced by the recursive approach as compared with the standard one.

Study of a ''relaxed'' ALS storage ring lattice

International Nuclear Information System (INIS)

Keller, R.; Forest, E.; Nishimura, H.; Zisman, M.S.

1990-06-01

The lattice of the Advanced Light Source (ALS) 1--1.9 GeV electron storage ring was reexamined, introducing an additional family of focusing quadrupoles and looking for a working point with larger dynamic aperture. In the first part of this study, the ideal lattice was investigated to confirm the anticipated behavior, and indeed conditions with increased dynamic aperture were found. In the second part, realistic magnet errors and an undulator in one of the straight sections were taken into account. Under these conditions the dynamic aperture could not be significantly improved over the nominal configuration. Further studies included investigation of the Touschek momentum acceptance of the lattice. In this case too, no net benefit was obtained from the additional quadrupoles. 6 refs., 5 figs. , 2 tabs
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.)
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.
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.)
High Blood Pressure

Science.gov (United States)

... normal blood pressure 140/90 or higher is high blood pressure Between 120 and 139 for the top number, ... prehypertension. Prehypertension means you may end up with high blood pressure, unless you take steps to prevent it. High ...
Earthquake related dynamic groundwater pressure changes observed at the Kamaishi Mine

International Nuclear Information System (INIS)

Sasaki, Shunji; Yasuike, Shinji; Komada, Hiroya; Kobayashi, Yoshimasa; Kawamura, Makoto; Aoki, Kazuhiro

1999-01-01

From 342 seismic records observed at the Kamaishi Mine form 1990 to 1998, a total of 92 data whose acceleration is greater than 1 gal or ground water pressure is greater than 1 kPa were selected and dynamic ground water pressure changes associated with earthquakes were studied. The results obtained are as follows: (1) A total of 27 earthquakes accompanied by static ground water pressure changes were observed. Earthquake-related static ground water pressure changes are smaller than 1/10 of the annual range of ground water pressure changes. There is also a tendency that the ground water pressure changes recovers to its original trend in several weeks after earthquakes. (2) Dynamic ground water pressure changes associated with earthquakes occur when P-waves arrive. However, the largest dynamic ground water pressure changes occur on S-wave part arrivals where the amplitude of seismic wave is the largest. A positive correlation is recognized between the maximum value of velocity wave form and that of dynamic ground water pressure changes. (3) The characteristic of dynamic change in ground water pressure due to earthquakes can be explained qualitatively by mechanism in which the P-wave converted from an incident SV wave propagates along the borehole. (author)
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
Induced topological pressure for topological dynamical systems

International Nuclear Information System (INIS)

Xing, Zhitao; Chen, Ercai

2015-01-01

In this paper, inspired by the article [J. Jaerisch et al., Stochastics Dyn. 14, 1350016, pp. 1-30 (2014)], we introduce the induced topological pressure for a topological dynamical system. In particular, we prove a variational principle for the induced topological pressure
BInGaN alloys nearly lattice-matched to GaN for high-power high-efficiency visible LEDs

Science.gov (United States)

Williams, Logan; Kioupakis, Emmanouil

2017-11-01

InGaN-based visible light-emitting diodes (LEDs) find commercial applications for solid-state lighting and displays, but lattice mismatch limits the thickness of InGaN quantum wells that can be grown on GaN with high crystalline quality. Since narrower wells operate at a higher carrier density for a given current density, they increase the fraction of carriers lost to Auger recombination and lower the efficiency. The incorporation of boron, a smaller group-III element, into InGaN alloys is a promising method to eliminate the lattice mismatch and realize high-power, high-efficiency visible LEDs with thick active regions. In this work, we apply predictive calculations based on hybrid density functional theory to investigate the thermodynamic, structural, and electronic properties of BInGaN alloys. Our results show that BInGaN alloys with a B:In ratio of 2:3 are better lattice matched to GaN compared to InGaN and, for indium fractions less than 0.2, nearly lattice matched. Deviations from Vegard's law appear as bowing of the in-plane lattice constant with respect to composition. Our thermodynamics calculations demonstrate that the solubility of boron is higher in InGaN than in pure GaN. Varying the Ga mole fraction while keeping the B:In ratio constant enables the adjustment of the (direct) gap in the 1.75-3.39 eV range, which covers the entire visible spectrum. Holes are strongly localized in non-bonded N 2p states caused by local bond planarization near boron atoms. Our results indicate that BInGaN alloys are promising for fabricating nitride heterostructures with thick active regions for high-power, high-efficiency LEDs.
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
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
Study of the OCS6 Lattice Using Frequency Maps

International Nuclear Information System (INIS)

Reichel, Ina

2007-01-01

Frequency maps are employed to study the baseline damping ring lattice. The study is aimed at understanding the reduced dynamic aperture in the lattice with four short straight sections compared to the one with eight short straight sections. Measures to increase the dynamic aperture based on results of this study are suggested
Digital lattice gauge theories

Science.gov (United States)

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

2017-02-01

We propose a general scheme for a digital construction of lattice gauge theories with dynamical fermions. In this method, the four-body interactions arising in models with 2 +1 dimensions and higher are obtained stroboscopically, through a sequence of two-body interactions with ancillary degrees of freedom. This yields stronger interactions than the ones obtained through perturbative methods, as typically done in previous proposals, and removes an important bottleneck in the road towards experimental realizations. The scheme applies to generic gauge theories with Lie or finite symmetry groups, both Abelian and non-Abelian. As a concrete example, we present the construction of a digital quantum simulator for a Z3 lattice gauge theory with dynamical fermionic matter in 2 +1 dimensions, using ultracold atoms in optical lattices, involving three atomic species, representing the matter, gauge, and auxiliary degrees of freedom, that are separated in three different layers. By moving the ancilla atoms with a proper sequence of steps, we show how we can obtain the desired evolution in a clean, controlled way.
Structural and electronic properties of Er-monopnictides under high pressure

Energy Technology Data Exchange (ETDEWEB)

Pandit, Premlata, E-mail: lataprem29@gmail.co [Department of Physics, Barkatullah University, Bhopal, Madhya Pradesh 462026 (India); Srivastava, Vipul [Department of Physics, Oriental Institute of Science and Technology, Thakral Nagar, Bhopal (India); Rajagopalan, M. [Crystal Growth Centre, Anna University, Chennai 600 025 (India); Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, Madhya Pradesh 462026 (India)

2010-05-01

We present the results of theoretical calculations on the structural, magnetic and electronic properties of Er-monopnictides using self-consistent first principles tight-binding linear-muffin-tin-orbital (TB-LMTO) method within the atomic-sphere approximation (ASA). Both spin-polarized and non-spin-polarized calculations are performed to check the magnetic stability of these compounds. We find that ErN, ErP and ErAs are metallic in ferromagnetic (FM) phase in both the spin channels and stable in NaCl-type (B{sub 1}) structure at ambient pressure. We predict NaCl-type (B{sub 1}) to CsCl-type (B{sub 2}) structural phase transition in ErN, ErP and ErAs at pressures of 146.1, 60.2 and 53.2 GPa, respectively and remain metallic ferromagnetic at high pressure. We calculate equilibrium lattice constants (a), bulk modulus (B), magnetic moments (mu{sub B}) and electronic properties of these compounds in B{sub 1} and B{sub 2} phases and compare with available experimental and theoretical results.
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.
The Structural, Dielectric, Lattice Dynamical and Thermodynamic Properties of Zinc-Blende CdX (X=S, Se, Te) from First-Principles Analysis

International Nuclear Information System (INIS)

Feng Shi-Quan; Li Jun-Yu; Cheng Xin-Lu

2015-01-01

The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX (X=S, Se, Te) are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculated lattice constants and bulk modulus are compared with the published experimental and theoretical data. In addition, the Born effective charges, electronic dielectric tensors, phonon frequencies, and longitudinal optical-transverse optical splitting are calculated by the linear-response approach. Some of the characteristics of the phonon-dispersion curves for zinc-blende CdX (X=S, Se, Te) are summarized. What is more, based on the lattice dynamical properties, we investigate the thermodynamic properties of CdX (X=S, Se, Te) and analyze the temperature dependences of the Helmholtz free energy F, the internal energy E, the entropy S and the constant-volume specific heat C_v. The results show that the heat capacities for CdTe, CdSe, and CdS approach approximately to the Petit-Dulong limit 6R. (paper)
Condensate oscillations in a Penrose tiling lattice

Science.gov (United States)

Akdeniz, Z.; Vignolo, P.

2017-07-01

We study the dynamics of a Bose-Einstein condensate subject to a particular Penrose tiling lattice. In such a lattice, the potential energy at each site depends on the neighbour sites, accordingly to the model introduced by Sutherland [16]. The Bose-Einstein wavepacket, initially at rest at the lattice symmetry center, is released. We observe a very complex time-evolution that strongly depends on the symmetry center (two choices are possible), on the potential energy landscape dispersion, and on the interaction strength. The condensate-width oscillates at different frequencies and we can identify large-frequency reshaping oscillations and low-frequency rescaling oscillations. We discuss in which conditions these oscillations are spatially bounded, denoting a self-trapping dynamics.
Simulation of Cavity Flow by the Lattice Boltzmann Method using Multiple-Relaxation-Time scheme

International Nuclear Information System (INIS)

Ryu, Seung Yeob; Kang, Ha Nok; Seo, Jae Kwang; Yun, Ju Hyeon; Zee, Sung Quun

2006-01-01

Recently, the lattice Boltzmann method(LBM) has gained much attention for its ability to simulate fluid flows, and for its potential advantages over conventional CFD method. The key advantages of LBM are, (1) suitability for parallel computations, (2) absence of the need to solve the time-consuming Poisson equation for pressure, and (3) ease with multiphase flows, complex geometries and interfacial dynamics may be treated. The LBM using relaxation technique was introduced by Higuerea and Jimenez to overcome some drawbacks of lattice gas automata(LGA) such as large statistical noise, limited range of physical parameters, non- Galilean invariance, and implementation difficulty in three-dimensional problem. The simplest LBM is the lattice Bhatnager-Gross-Krook(LBGK) equation, which based on a single-relaxation-time(SRT) approximation. Due to its extreme simplicity, the lattice BGK(LBGK) equation has become the most popular lattice Boltzmann model in spite of its well-known deficiencies, for example, in simulating high-Reynolds numbers flow. The Multiple-Relaxation-Time(MRT) LBM was originally developed by D'Humieres. Lallemand and Luo suggests that the use of a Multiple-Relaxation-Time(MRT) models are much more stable than LBGK, because the different relaxation times can be individually tuned to achieve 'optimal' stability. A lid-driven cavity flow is selected as the test problem because it has geometrically singular points in the flow, but geometrically simple. Results are compared with those using SRT, MRT model in the LBGK method and previous simulation data using Navier-Stokes equations for the same flow conditions. In summary, LBM using MRT model introduces much less spatial oscillations near geometrical singular points, which is important for the successful simulation of higher Reynolds number flows
Wave transmission in nonlinear lattices

International Nuclear Information System (INIS)

Hennig, D.; Tsironis, G.P.

1999-01-01

The interplay of nonlinearity with lattice discreteness leads to phenomena and propagation properties quite distinct from those appearing in continuous nonlinear systems. For a large variety of condensed matter and optics applications the continuous wave approximation is not appropriate. In the present review we discuss wave transmission properties in one dimensional nonlinear lattices. Our paradigmatic equations are discrete nonlinear Schroedinger equations and their study is done through a dynamical systems approach. We focus on stationary wave properties and utilize well known results from the theory of dynamical systems to investigate various aspects of wave transmission and wave localization. We analyze in detail the more general dynamical system corresponding to the equation that interpolates between the non-integrable discrete nonlinear Schroedinger equation and the integrable Albowitz-Ladik equation. We utilize this analysis in a nonlinear Kronig-Penney model and investigate transmission and band modification properties. We discuss the modifications that are effected through an electric field and the nonlinear Wannier-Stark localization effects that are induced. Several applications are described, such as polarons in one dimensional lattices, semiconductor superlattices and one dimensional nonlinear photonic band gap systems. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)
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

High-pressure luminescence spectroscopy of EuAl2O4 phosphor

International Nuclear Information System (INIS)

Zorenko, Yu.; Gorbenko, V.; Grinberg, M.; Turos-Matysiak, R.; Kuklinski, B.

2007-01-01

EuAl 2 O 4 powder phosphor was prepared by solid-state reaction of EuO and Al 2 O 3 oxides in vacuum. The influence of conditions of preparation on spectral lineshape of Eu 2+ emission was analyzed. It was found that the fluorescence spectra of vacuum-prepared EuAl 2 O 4 samples at 300 K present the superposition of three bands peaked at 430, 500 and 528 nm, corresponding to the 4f 6 5d 1 →4f 7 ( 8 S 7/2 ) transition of Eu 2+ ions in the different sites of EuAl 2 O 4 lattice. The luminescence of Eu 2+ centers in EuAl 2 O 4 host was also studied using the high-pressure spectroscopy up to 67 kbar. It was found that the bright green-yellow fluorescence of EuAl 2 O 4 at 300 K in the band peaked at 520-530nm range can be presented by superposition of two Gaussian sub-bands. The different pressure shifts -23 and -27cm -1 /kbar for two sub-bands were found. Such a structure of the emission spectrum was attributed to the existence of two different Eu 2+ centers in the Eu II 2+ sites of EuAl 2 O 4 lattice with higher coordination number
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.
High-pressure raman study on single crystalline methane hydrate surrounded by methane in a diamond anvil cell

International Nuclear Information System (INIS)

Ohno, Y; Sasaki, S; Kume, T; Shimizu, H

2008-01-01

High-pressure Raman measurements have been performed for single crystalline methane hydrate (MH) surrounded by fluid or solid methane in a diamond anvil cell. We successfully obtained the pure O-H stretching and lattice vibration spectra in MH-sI and MH-II phases. In these Raman spectra, there is no Raman band from water or ice-VI. The observed pressure of phase transformation from MH-sI to MH-II is 0.9 GPa, which is the same result as methane hydrate surrounded by water
Measuring infrared contributions to the QCD pressure

CERN Document Server

Kajantie, Keijo; Rummukainen, K; Schröder, Y

2002-01-01

For the pressure (or free energy) of QCD, four-dimensional (4d) lattice data is available at zero baryon density up to a few times the critical temperature $T_c$. Perturbation theory, on the other hand, has serious convergence problems even at very high temperatures. In a combined analytical and three-dimensional (3d) lattice method, we show that it is possible to compute the QCD pressure from about $2 T_c$ to infinity. The numerical accuracy is good enough to resolve in principle, e.g., logarithmic contributions related to 4-loop perturbation theory.
A Manganin Thin Film Ultra-High Pressure Sensor for Microscale Detonation Pressure Measurement

Directory of Open Access Journals (Sweden)

Guodong Zhang

2018-03-01

Full Text Available With the development of energetic materials (EMs and microelectromechanical systems (MEMS initiating explosive devices, the measurement of detonation pressure generated by EMs in the microscale has become a pressing need. This paper develops a manganin thin film ultra-high pressure sensor based on MEMS technology for measuring the output pressure from micro-detonator. A reliable coefficient is proposed for designing the sensor’s sensitive element better. The sensor employs sandwich structure: the substrate uses a 0.5 mm thick alumina ceramic, the manganin sensitive element with a size of 0.2 mm × 0.1 mm × 2 μm and copper electrodes of 2 μm thick are sputtered sequentially on the substrate, and a 25 μm thick insulating layer of polyimide is wrapped on the sensitive element. The static test shows that the piezoresistive coefficient of manganin thin film is 0.0125 GPa−1. The dynamic experiment indicates that the detonation pressure of micro-detonator is 12.66 GPa, and the response time of the sensor is 37 ns. In a word, the sensor developed in this study is suitable for measuring ultra-high pressure in microscale and has a shorter response time than that of foil-like manganin gauges. Simultaneously, this study could be beneficial to research on ultra-high-pressure sensors with smaller size.
Saturation curve of SiO2 component in rutile-type GeO2: A recoverable high-temperature pressure standard from 3 GPa to 10 GPa

International Nuclear Information System (INIS)

Leinenweber, Kurt; Gullikson, Amber L.; Stoyanov, Emil; Malik, Abds-Sami

2015-01-01

The accuracy and precision of pressure measurements and the pursuit of reliable and readily available pressure scales at simultaneous high temperatures and pressures are still topics in development in high pressure research despite many years of work. In situ pressure scales based on x-ray diffraction are widely used but require x-ray access, which is lacking outside of x-ray beam lines. Other methods such as fixed points require several experiments to bracket a pressure calibration point. In this study, a recoverable high-temperature pressure gauge for pressures ranging from 3 GPa to 10 GPa is presented. The gauge is based on the pressure-dependent solubility of an SiO 2 component in the rutile-structured phase of GeO 2 (argutite), and is valid when the argutite solid solution coexists with coesite. The solid solution varies strongly in composition, mainly in pressure but also somewhat in temperature, and the compositional variations are easily detected by x-ray diffraction of the recovered products because of significant changes in the lattice parameters. The solid solution is measured here on two isotherms, one at 1200 °C and the other at 1500 °C, and is developed as a pressure gauge by calibrating it against three fixed points for each temperature and against the lattice parameter of MgO measured in situ at a total of three additional points. A somewhat detailed thermodynamic analysis is then presented that allows the pressure gauge to be used at other temperatures. This provides a way to accurately and reproducibly evaluate the pressure in high pressure experiments and applications in this pressure-temperature range, and could potentially be used as a benchmark to compare various other pressure scales under high temperature conditions. - Graphical abstract: The saturation curve of SiO 2 in TiO 2 shows a strong pressure dependence and a strong dependence of unit cell volume on composition. This provides an opportunity to use this saturation curve as a
Towards the confirmation of QCD on the lattice. Improved actions and algorithms

International Nuclear Information System (INIS)

Krieg, Stefan F.

2009-01-01

Lattice Quantum Chromodynamics has made tremendous progress over the last decade. New and improved simulation algorithms and lattice actions enable simulations of the theory with unprecedented accuracy. In the first part of this thesis, novel simulation algorithms for dynamical overlap fermions are presented. The generic Hybrid Monte Carlo algorithm is adapted to treat the singularity in the Molecular Dynamics force, to increase the tunneling rate between different topological sectors and to improve the overall volume scaling of the combined algorithm. With this new method, simulations with dynamical overlap fermions can reach smaller lattice spacings, larger volumes, smaller quark masses, and therefore higher precision than had previously been possible. The second part of this thesis is focused on a large scale simulation aiming to compute the light hadron mass spectrum. This simulation is based on a tree-level Symanzik improved gauge and tree-level improved stout-smeared Wilson clover action. The efficiency of the combination of this action and the improved simulation algorithms used allows to completely control all systematic errors. Therefore, this simulation provides a highly accurate ab initio calculation of the masses of the light hadrons, such as the proton, responsible for 95% of the mass of the visible universe, and confirms Lattice QCD in the light hadron sector. (orig.)
Towards the confirmation of QCD on the lattice. Improved actions and algorithms

Energy Technology Data Exchange (ETDEWEB)

Krieg, Stefan F.

2009-07-01

Lattice Quantum Chromodynamics has made tremendous progress over the last decade. New and improved simulation algorithms and lattice actions enable simulations of the theory with unprecedented accuracy. In the first part of this thesis, novel simulation algorithms for dynamical overlap fermions are presented. The generic Hybrid Monte Carlo algorithm is adapted to treat the singularity in the Molecular Dynamics force, to increase the tunneling rate between different topological sectors and to improve the overall volume scaling of the combined algorithm. With this new method, simulations with dynamical overlap fermions can reach smaller lattice spacings, larger volumes, smaller quark masses, and therefore higher precision than had previously been possible. The second part of this thesis is focused on a large scale simulation aiming to compute the light hadron mass spectrum. This simulation is based on a tree-level Symanzik improved gauge and tree-level improved stout-smeared Wilson clover action. The efficiency of the combination of this action and the improved simulation algorithms used allows to completely control all systematic errors. Therefore, this simulation provides a highly accurate ab initio calculation of the masses of the light hadrons, such as the proton, responsible for 95% of the mass of the visible universe, and confirms Lattice QCD in the light hadron sector. (orig.)
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
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.
Quasi-two-dimensional metallic hydrogen in diphosphide at a high pressure

International Nuclear Information System (INIS)

Degtyarenko, N. N.; Mazur, E. A.

2016-01-01

The structural, electronic, phonon, and other characteristics of the normal phases of phosphorus hydrides with stoichiometry PH k are analyzed. The properties of the initial substance, namely, diphosphine are calculated. In contrast to phosphorus hydrides with stoichiometry PH 3 , a quasi-two-dimensional phosphorus-stabilized lattice of metallic hydrogen can be formed in this substance during hydrostatic compression at a high pressure. The formed structure with H–P–H elements is shown to be locally stable in phonon spectrum, i.e., to be metastable. The properties of diphosphine are compared with the properties of similar structures of sulfur hydrides.
Quasi-two-dimensional metallic hydrogen in diphosphide at a high pressure

Energy Technology Data Exchange (ETDEWEB)

Degtyarenko, N. N.; Mazur, E. A., E-mail: eugen-mazur@mail.ru [National Research Nuclear University MEPhI (Russian Federation)

2016-08-15

The structural, electronic, phonon, and other characteristics of the normal phases of phosphorus hydrides with stoichiometry PH{sub k} are analyzed. The properties of the initial substance, namely, diphosphine are calculated. In contrast to phosphorus hydrides with stoichiometry PH{sub 3}, a quasi-two-dimensional phosphorus-stabilized lattice of metallic hydrogen can be formed in this substance during hydrostatic compression at a high pressure. The formed structure with H–P–H elements is shown to be locally stable in phonon spectrum, i.e., to be metastable. The properties of diphosphine are compared with the properties of similar structures of sulfur hydrides.
Effect of applied orthorhombic lattice distortion on the antiferromagnetic phase of CeAuSb2

Science.gov (United States)

Park, Joonbum; Sakai, Hideaki; Erten, Onur; Mackenzie, Andrew P.; Hicks, Clifford W.

2018-01-01

We study the response of the antiferromagnetism of CeAuSb2 to orthorhombic lattice distortion applied through in-plane uniaxial pressure. The response to pressure applied along a 〈110 〉 lattice direction shows a first-order transition at zero pressure, which shows that the magnetic order spontaneously lifts the (110 ) /(1 1 ¯0 ) symmetry of the unstressed lattice. Sufficient 〈100 〉 pressure appears to rotate the principal axes of the order from 〈110 〉 to 〈100 〉 . At low 〈100 〉 pressure, the transition at TN is weakly first order; however, it becomes continuous above a threshold 〈100 〉 pressure. We discuss the possibility that this behavior is driven by order parameter fluctuations, with the restoration of a continuous transition being a result of reducing the point-group symmetry of the lattice.
Lattice QCD: Status and Prospect

International Nuclear Information System (INIS)

Ukawa, Akira

2006-01-01

A brief review is given of the current status and near-future prospect of lattice QCD studies of the Standard Model. After summarizing a bit of history, we describe current attempts toward inclusion of dynamical up, down and strange quarks. Recent results on the light hadron mass spectrum as well as those on the heavy quark quantities are described. Recent work on lattice pentaquark search is summarized. We touch upon the PACS-CS Project for building our next machine for lattice QCD, and conclude with a summary of computer situation and the physics possibilities over the next several years
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.
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.
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.
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
Dynamic Aperture Studies for SPEAR 3

International Nuclear Information System (INIS)

Corbett, William

1998-01-01

The Stanford Synchrotron Radiation Laboratory is investigating an accelerator upgrade project that would replace the present 130 nm rad FODO lattice with an 18 nm rad double bend achromat (DBA) lattice: SPEAR 3. The low emittance design yields a high brightness beam, but the stronger focusing in the DBA lattice increases chromaticity and beam sensitivity to machine errors. To ensure efficient injection and long Touschek lifetime, an optimization of the design lattice and dynamic aperture has been performed. In this paper, we review the methods used to maximize the SPEAR 3 dynamic aperture including necessary optics modifications, choice of tune and phase advance, optimization of sextupole and coupling correction, and modeling effects of machine errors, wigglers and lattice periodicity
A lattice with larger momentum compaction for the NLC main damping rings

International Nuclear Information System (INIS)

Wolski, Andrzej; Raubenheimer, Tor O.; Woodley, Mark; Wu, Juhao

2004-01-01

Previous lattice designs for the Next Linear Collider Main Damping Rings [1] have met the specifications for equilibrium emittance, damping rate and dynamic aperture. Concerns about the effects of the damping wiggler on the beam dynamics [2] led to the aim of reducing the total length of the wiggler to a minimum consistent with the required damping rate, so high-field dipoles were used to provide a significant energy loss in the arcs. However, recent work has shown that the wiggler effects may not be as bad as previously feared. Furthermore, other studies have suggested the need for an increased momentum compaction (by roughly a factor of four) to raise the thresholds of various collective effects. We have therefore developed a new lattice design in which we increase the momentum compaction by reducing the field strength in the arc dipoles, compensating the loss in damping rate by increasing the length of the wiggler. The new lattice again meets the specifications for emittance, damping rate and dynamic aperture, while having the benefit of significantly higher thresholds for a number of instabilities

High-precision multiband spectroscopy of ultracold fermions in a nonseparable optical lattice

Science.gov (United States)

Fläschner, Nick; Tarnowski, Matthias; Rem, Benno S.; Vogel, Dominik; Sengstock, Klaus; Weitenberg, Christof

2018-05-01

Spectroscopic tools are fundamental for the understanding of complex quantum systems. Here, we demonstrate high-precision multiband spectroscopy in a graphenelike lattice using ultracold fermionic atoms. From the measured band structure, we characterize the underlying lattice potential with a relative error of 1.2 ×10-3 . Such a precise characterization of complex lattice potentials is an important step towards precision measurements of quantum many-body systems. Furthermore, we explain the excitation strengths into different bands with a model and experimentally study their dependency on the symmetry of the perturbation operator. This insight suggests the excitation strengths as a suitable observable for interaction effects on the eigenstates.
$N^*$ Resonances in Lattice QCD from (mostly) Low to (sometimes) High Virtualities

Energy Technology Data Exchange (ETDEWEB)

Richards, David G. [Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)

2016-11-01

I present a survey of calculations of the excited $N^*$ spectrum in lattice QCD. I then describe recent advances aimed at extracting the momentum-dependent phase shifts from lattice calculations, notably in the meson sector, and the potential for their application to baryons. I conclude with a discussion of calculations of the electromagnetic transition form factors to excited nucleons, including calculations at high $Q^2$.
NpX3 compounds under high pressure

International Nuclear Information System (INIS)

Zwirner, S.; Kalvius, G.M.

1993-01-01

The systematics of hyperfine interactions and the ordering temperature T ord in isostructural NpX 3 compounds (X=Al, Si, Ga, Ge, ln, Sn) are briefly reviewed. NpSn 3 has been viewed as a Kondo lattice system, similar to CeAl 2 , NpIn 3 shows a modulated magnetic structure including low moment and nonmagnetic contributions at ambient pressure and 4.2 K. Preliminary results of recent 237 Np Moessbauer studies on NpIn 3 at ambient pressure and various temperatures and at 4.0(8) GPa and 4.2 K are reported. At 4.0(8) GPa, T ord rises from 17 to 22 K, the low-moment contributions of the modulated structure are reduced and the non-magnetic site is lost below T ord . The variation of the hyperfine parameters and of T ord with pressure is similar to the behavior observed in NpSn 3 . (orig.)
Lattice Design for a High-Power Infrared FEL

Science.gov (United States)

Douglas, D. R.

1997-05-01

A 1 kW infrared FEL, funded by the U.S. Navy, is under construction at Jefferson Lab. This device will be driven by a compact, 42 MeV, 5 mA, energy-recovering, CW SRF-based linear accelerator to produce light in the 3-6.6 μm range. The machine concept comprises a 10 MeV injector, a linac based on a single high-gradient Jefferson Lab accelerator cryomodule, a wiggler and optical cavity, and an energy-recovery recirculation arc. Energy recovery limits cost and technical risk by reducing the RF power requirements in the driver accelerator. Following deceleration to 10 MeV, the beam is dumped. Stringent phase space requirements at the wiggler, low beam energy, and high beam current subject the accelerator lattice to numerous constraints. Principal considerations include: transport and delivery to the FEL of a high-quality, high-current beam; the impact of coherent synchrotron radiation (CSR) during beam recirculation transport; beam optics aberration control, to provide low-loss energy-recovery transport of a 5% relative momentum spread, high-current beam; attention to possible beam breakup (BBU) instabilities in the recirculating accelerator; and longitudinal phase space management during beam transport, to optimize RF drive system control during energy recovery and FEL operation. The presentation will address the design process and design solution for an accelerator transport lattice that meets the requirements imposed by these physical phenomena and operational necessities.
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.)
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...
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.
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.
Hypertension (High Blood Pressure)

Science.gov (United States)

... Safe Videos for Educators Search English Español Hypertension (High Blood Pressure) KidsHealth / For Teens / Hypertension (High Blood Pressure) What's ... rest temperature diet emotions posture medicines Why Is High Blood Pressure Bad? High blood pressure means a person's heart ...
Beam position monitors for the high brightness lattice

International Nuclear Information System (INIS)

Ring, T.

1985-06-01

Engineering developments associated with the high brightness lattice and the projected change in machine operating parameters will inherently affect the diagnostics systems and devices installed at present in the storage ring. This is particularly true of the beam position monitoring (BPI) system. The new sixteen unit cell lattice with its higher betatron tune values and the limited space available in the redesigned machine straights for fitting standard BPI vessels forces a fundamental re-evaluation of the beam position monitor system. The design aims for the new system are based on accepting the space limitations imposed while still providing the monitor points required to give good radial and vertical closed orbit plots. The locations of BPI's in the redesigned machine straights is illustrated. A description of the new BPI assemblies and their calibration is given. The BPI's use capacitance button type pick-ups; their response is described. (U.K.)
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.
Excitation spectrum and staggering transformations in lattice quantum models.

Science.gov (United States)

Faria da Veiga, Paulo A; O'Carroll, Michael; Schor, Ricardo

2002-08-01

We consider the energy-momentum excitation spectrum of diverse lattice Hamiltonian operators: the generator of the Markov semigroup of Ginzburg-Landau models with Langevin stochastic dynamics, the Hamiltonian of a scalar quantum field theory, and the Hamiltonian associated with the transfer matrix of a classical ferromagnetic spin system at high temperature. The low-lying spectrum consists of a one-particle state and a two-particle band. The two-particle spectrum is determined using a lattice version of the Bethe-Salpeter equation. In addition to the two-particle band, depending on the lattice dimension and on the attractive or repulsive character of the interaction between the particles of the system, there is, respectively, a bound state below or above the two-particle band. We show how the existence or nonexistence of these bound states can be understood in terms of a nonrelativistic single-particle lattice Schrödinger Hamiltonian with a delta potential. A staggering transformation relates the spectra of the attractive and the repulsive cases.
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
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
Pressure dependence of the Curie temperature in the Kondo lattice compound YbNiSn

Energy Technology Data Exchange (ETDEWEB)

Sparn, G; Thompson, J D [Los Alamos National Lab., NM (United States); Hamzic, A [Dept. of Physics, Zagreb (Yugoslavia)

1992-04-03

We have measured the magnetic susceptibility (2 K < T < 300 K) and the electrical resistivity under pressure (1.2 K < T < 300 K; p < 20 kbar) of the Kondo lattice compound YbNiSn, which may be considered as the ''hole'' analogue of the isostructural compound CeNiSn. In contrast with CeNiSn, YbNiSn does not show an energy gap at low temperatures but instead undergoes a magnetic phase transition at T{sub M} = 5.5 K. The magnetic state might be either a weakly ferromagnetic or a complex antiferromagnetic state. By applying pressure the room temperature resistance {rho}{sub RT} decreases, while T{sub M} increases. This behavior can be interpreted with respect to Doniach's Kondo necklace model as a decrease in the local exchange coupling constant J with increasing pressure, which reduces Kondo spin compensation and favors long-range magnetic order. These results show that the idea that YbNiSn is the hole counterpart to CeNiSn holds well for the properties such as dT{sub M}/dP and d{rho}{sub RT}/dP but that it fails in more detailed aspects, such as the origin of the energy gap formation. (orig.).
Lattice instability and martensitic transformation in LaAg predicted from first-principles theory

DEFF Research Database (Denmark)

Vaitheeswaran, G.; Kanchana, V.; Zhang, X.

2012-01-01

The electronic structure, elastic constants and lattice dynamics of the B2 type intermetallic compound LaAg are studied by means of density functional theory calculations with the generalized gradient approximation for exchange and correlation. The calculated equilibrium properties and elastic......, calculated using density functional perturbation theory, are in good agreement with available inelastic neutron scattering data. Under pressure, the phonon dispersions develop imaginary frequencies, starting at around 2.3 GPa, in good accordance with the martensitic instability observed above 3.4 GPa...
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
A lattice model for influenza spreading.

Directory of Open Access Journals (Sweden)

Antonella Liccardo

Full Text Available We construct a stochastic SIR model for influenza spreading on a D-dimensional lattice, which represents the dynamic contact network of individuals. An age distributed population is placed on the lattice and moves on it. The displacement from a site to a nearest neighbor empty site, allows individuals to change the number and identities of their contacts. The dynamics on the lattice is governed by an attractive interaction between individuals belonging to the same age-class. The parameters, which regulate the pattern dynamics, are fixed fitting the data on the age-dependent daily contact numbers, furnished by the Polymod survey. A simple SIR transmission model with a nearest neighbors interaction and some very basic adaptive mobility restrictions complete the model. The model is validated against the age-distributed Italian epidemiological data for the influenza A(H1N1 during the [Formula: see text] season, with sensible predictions for the epidemiological parameters. For an appropriate topology of the lattice, we find that, whenever the accordance between the contact patterns of the model and the Polymod data is satisfactory, there is a good agreement between the numerical and the experimental epidemiological data. This result shows how rich is the information encoded in the average contact patterns of individuals, with respect to the analysis of the epidemic spreading of an infectious disease.
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.
Large dynamic range pressure sensor based on two semicircle-holes microstructured fiber.

Science.gov (United States)

Liu, Zhengyong; Htein, Lin; Lee, Kang-Kuen; Lau, Kin-Tak; Tam, Hwa-Yaw

2018-01-08

This paper presents a sensitive and large dynamic range pressure sensor based on a novel birefringence microstructured optical fiber (MOF) deployed in a Sagnac interferometer configuration. The MOF has two large semicircle holes in the cladding and a rectangular strut with germanium-doped core in the center. The fiber structure permits surrounding pressure to induce large effective index difference between the two polarized modes. The calculated and measured group birefringence of the fiber are 1.49 × 10 -4 , 1.23 × 10 -4 , respectively, at the wavelength of 1550 nm. Experimental results shown that the pressure sensitivity of the sensor varied from 45,000 pm/MPa to 50,000 pm/MPa, and minimum detectable pressure of 80 Pa and dynamic range of better than 116 dB could be achieved with the novel fiber sensor. The proposed sensor could be used in harsh environment and is an ideal candidate for downhole applications where high pressure measurement at elevated temperature up to 250 °C is needed.

Pressure-induced structural phase transition and elastic properties in rare earth CeBi and LaBi

International Nuclear Information System (INIS)

Mankad, Venu; Gupta, Sanjay D.; Gupta, Sanjeev K.; Jha, Prafulla

2011-01-01

Pressure is one of the external parameters by which the interplay of the f-electrons with the normal conduction electrons may be varied. At ambient conditions the rare-earth compounds are characterized by a fixed f n configuration of atomic-like f-electrons, but the decreased lattice spacing resulting from the application of pressure eventually leads to the destabilization of the f-shell. The theoretical description of this electronic transition remains a challenge. The present study reports a comprehensive study on structural, electronic band structures, elastic and lattice dynamical properties of rare earth monopnictides CeBi and LaBi using first principles density functional calculations within the pseudopotential approximation. Both compounds possess NaCI (B1) structure at ambient pressure and transform either to CsCI or body centered tetragonal (BCT) structure. Our results concerning equilibrium lattice parameter and bulk modulus agree well with the available experimental and previous theoretical data. The volume change at the crystallographic transition is attributed to a decrease of the cerium valence or a lowering of the p-f hybridization due to the larger interatomic distances in both high pressure phases. The equation of state for rare earth bismuth compounds are calculated and compared with available experimental results. From the total energy and relative volume one can clearly see the relative stabilities of the high pressure phases of both compounds. As the primitive tetragonal phase of both compounds. As the primitive tetragonal phase can be viewed as a CsCl structure, one may think of a transition from B1 to B2. We have also calculated band structure for both phase and here we have presented for B1 case. The narrow bands originating above the Fermi level are mainly due to Ce 'f'-like states, and the major contribution to the density of states is mainly from Ce 'd'-like states. Furthermore, in high-pressure CsCI phase, there is an appreciable
Porous media fracturing dynamics: stepwise crack advancement and fluid pressure oscillations

Science.gov (United States)

Cao, Toan D.; Hussain, Fazle; Schrefler, Bernhard A.

2018-02-01

We present new results explaining why fracturing in saturated porous media is not smooth and continuous but is a distinct stepwise process concomitant with fluid pressure oscillations. All exact solutions and almost all numerical models yield smooth fracture advancement and fluid pressure evolution, while recent experimental results, mainly from the oil industry, observation from geophysics and a very few numerical results for the quasi-static case indeed reveal the stepwise phenomenon. We summarize first these new experiments and these few numerical solutions for the quasi-static case. Both mechanical loading and pressure driven fractures are considered because their behaviours differ in the direction of the pressure jumps. Then we explore stepwise crack tip advancement and pressure fluctuations in dynamic fracturing with a hydro-mechanical model of porous media based on the Hybrid Mixture Theory. Full dynamic analyses of examples dealing with both hydraulic fracturing and mechanical loading are presented. The stepwise fracture advancement is confirmed in the dynamic setting as well as in the pressure fluctuations, but there are substantial differences in the frequency contents of the pressure waves in the two loading cases. Comparison between the quasi-static and fully dynamic solutions reveals that the dynamic response gives much more information such as the type of pressure oscillations and related frequencies and should be applied whenever there is a doubt about inertia forces playing a role - the case in most fracturing events. In the absence of direct relevant dynamic tests on saturated media some experimental results on dynamic fracture in dry materials, a fast hydraulic fracturing test and observations from geophysics confirm qualitatively the obtained results such as the type of pressure oscillations and the substantial difference in the behaviour under the two loading cases.
Phase separation and large deviations of lattice active matter

Science.gov (United States)

Whitelam, Stephen; Klymko, Katherine; Mandal, Dibyendu

2018-04-01

Off-lattice active Brownian particles form clusters and undergo phase separation even in the absence of attractions or velocity-alignment mechanisms. Arguments that explain this phenomenon appeal only to the ability of particles to move persistently in a direction that fluctuates, but existing lattice models of hard particles that account for this behavior do not exhibit phase separation. Here we present a lattice model of active matter that exhibits motility-induced phase separation in the absence of velocity alignment. Using direct and rare-event sampling of dynamical trajectories, we show that clustering and phase separation are accompanied by pronounced fluctuations of static and dynamic order parameters. This model provides a complement to off-lattice models for the study of motility-induced phase separation.
Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

Science.gov (United States)

Gupta, Dinesh C; Bhat, Idris Hamid

2013-12-01

The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.
Statistical mechanical lattice model of the dual-peak electrocaloric effect in ferroelectric relaxors and the role of pressure

International Nuclear Information System (INIS)

Dunne, Lawrence J; Axelsson, Anna-Karin; Alford, Neil McN; Valant, Matjaz; Manos, George

2011-01-01

Despite considerable effort, the microscopic origin of the electrocaloric (EC) effect in ferroelectric relaxors is still intensely discussed. Ferroelectric relaxors typically display a dual-peak EC effect, whose origin is uncertain. Here we present an exact statistical mechanical matrix treatment of a lattice model of polar nanoregions forming in a neutral background and use this approach to study the characteristics of the EC effect in ferroelectric relaxors under varying electric field and pressure. The dual peaks seen in the EC properties of ferroelectric relaxors are due to the formation and ordering of polar nanoregions. The model predicts significant enhancement of the EC temperature rise with pressure which may have some contribution to the giant EC effect.
Nucleon structure from lattice QCD

Energy Technology Data Exchange (ETDEWEB)

Dinter, Simon

2012-11-13

In this thesis we compute within lattice QCD observables related to the structure of the nucleon. One part of this thesis is concerned with moments of parton distribution functions (PDFs). Those moments are essential elements for the understanding of nucleon structure and can be extracted from a global analysis of deep inelastic scattering experiments. On the theoretical side they can be computed non-perturbatively by means of lattice QCD. However, since the time lattice calculations of moments of PDFs are available, there is a tension between these lattice calculations and the results from a global analysis of experimental data. We examine whether systematic effects are responsible for this tension, and study particularly intensively the effects of excited states by a dedicated high precision computation. Moreover, we carry out a first computation with four dynamical flavors. Another aspect of this thesis is a feasibility study of a lattice QCD computation of the scalar quark content of the nucleon, which is an important element in the cross-section of a heavy particle with the nucleon mediated by a scalar particle (e.g. Higgs particle) and can therefore have an impact on Dark Matter searches. Existing lattice QCD calculations of this quantity usually have a large error and thus a low significance for phenomenological applications. We use a variance-reduction technique for quark-disconnected diagrams to obtain a precise result. Furthermore, we introduce a new stochastic method for the calculation of connected 3-point correlation functions, which are needed to compute nucleon structure observables, as an alternative to the usual sequential propagator method. In an explorative study we check whether this new method is competitive to the standard one. We use Wilson twisted mass fermions at maximal twist in all our calculations, such that all observables considered here have only O(a{sup 2}) discretization effects.
Nucleon structure from lattice QCD

International Nuclear Information System (INIS)

Dinter, Simon

2012-01-01

In this thesis we compute within lattice QCD observables related to the structure of the nucleon. One part of this thesis is concerned with moments of parton distribution functions (PDFs). Those moments are essential elements for the understanding of nucleon structure and can be extracted from a global analysis of deep inelastic scattering experiments. On the theoretical side they can be computed non-perturbatively by means of lattice QCD. However, since the time lattice calculations of moments of PDFs are available, there is a tension between these lattice calculations and the results from a global analysis of experimental data. We examine whether systematic effects are responsible for this tension, and study particularly intensively the effects of excited states by a dedicated high precision computation. Moreover, we carry out a first computation with four dynamical flavors. Another aspect of this thesis is a feasibility study of a lattice QCD computation of the scalar quark content of the nucleon, which is an important element in the cross-section of a heavy particle with the nucleon mediated by a scalar particle (e.g. Higgs particle) and can therefore have an impact on Dark Matter searches. Existing lattice QCD calculations of this quantity usually have a large error and thus a low significance for phenomenological applications. We use a variance-reduction technique for quark-disconnected diagrams to obtain a precise result. Furthermore, we introduce a new stochastic method for the calculation of connected 3-point correlation functions, which are needed to compute nucleon structure observables, as an alternative to the usual sequential propagator method. In an explorative study we check whether this new method is competitive to the standard one. We use Wilson twisted mass fermions at maximal twist in all our calculations, such that all observables considered here have only O(a 2 ) discretization effects.
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.
Quasi-dynamic pressure and temperature

International Nuclear Information System (INIS)

Zaug, J M.; Farber, D L; Blosch, L L; Craig, I M; Hansen, D W; Aracne-Ruddle, C M; Shuh, D K

1998-01-01

The phase transformation of(beta)-HMX ( and lt; 0.5% RDX) to the(delta) phase has been studied for over twenty years and more recently with an optically sensitive second harmonic generation technique. Shock studies of the plastic binder composites of HMX have indicated that the transition is perhaps irreversible, a result that concurs with the static pressure results published by F. Goetz et al.[l] in 1978. However the stability field favors the(beta) polymorph over(delta) as pressure is increased (up to 5.4 GPa) along any sensible isotherm. In this experiment strict control of pressure and temperature is maintained while x-ray and optical diagnostics are applied to monitor the conformational dynamics of HMX. Unlike the temperature induced(beta) - and gt;(delta) transition, the pressure induced is heterogeneous in nature. The room pressure and temperature(delta) - and gt;(beta) transition is not immediate although it seems to occur over tens of hours. Transition points and kinetics are path dependent and so this paper describes our work in progress
Cellular automata in cytoskeletal lattices

Energy Technology Data Exchange (ETDEWEB)

Smith, S A; Watt, R C; Hameroff, S R

1984-01-01

Cellular automata (CA) activities could mediate biological regulation and information processing via nonlinear electrodynamic effects in cytoskeletal lattice arrays. Frohlich coherent oscillations and other nonlinear mechanisms may effect discrete 10/sup -10/ to 10/sup -11/ s interval events which result in dynamic patterns in biolattices such as cylindrical protein polymers: microtubules (MT). Structural geometry and electrostatic forces of MT subunit dipole oscillations suggest neighbor rules among the hexagonally packed protein subunits. Computer simulations using these suggested rules and MT structural geometry demonstrate CA activities including dynamical and stable self-organizing patterns, oscillators, and traveling gliders. CA activities in MT and other cytoskeletal lattices may have important biological regulatory functions. 23 references, 6 figures, 1 table.
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.
Architected Lattices with High Stiffness and Toughness via Multicore-Shell 3D Printing.

Science.gov (United States)

Mueller, Jochen; Raney, Jordan R; Shea, Kristina; Lewis, Jennifer A

2018-03-01

The ability to create architected materials that possess both high stiffness and toughness remains an elusive goal, since these properties are often mutually exclusive. Natural materials, such as bone, overcome such limitations by combining different toughening mechanisms across multiple length scales. Here, a new method for creating architected lattices composed of core-shell struts that are both stiff and tough is reported. Specifically, these lattices contain orthotropic struts with flexible epoxy core-brittle epoxy shell motifs in the absence and presence of an elastomeric silicone interfacial layer, which are fabricated by a multicore-shell, 3D printing technique. It is found that architected lattices produced with a flexible core-elastomeric interface-brittle shell motif exhibit both high stiffness and toughness. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Patellofemoral Pressure Changes After Static and Dynamic Medial Patellofemoral Ligament Reconstructions.

Science.gov (United States)

Rood, Akkie; Hannink, Gerjon; Lenting, Anke; Groenen, Karlijn; Koëter, Sander; Verdonschot, Nico; van Kampen, Albert

2015-10-01

Reconstructing the medial patellofemoral ligament (MPFL) has become a key procedure for stabilizing the patella. Different techniques to reconstruct the MPFL have been described: static techniques in which the graft is fixed rigidly to the bone or dynamic techniques with soft tissue fixation. Static MPFL reconstruction is most commonly used. However, dynamic reconstruction deforms more easily and presumably functions more like the native MPFL. The aim of the study was to evaluate the effect of the different MPFL fixation techniques on patellofemoral pressures compared with the native situation. The hypothesis was that dynamic reconstruction would result in patellofemoral pressures closer to those generated in an intact knee. Controlled laboratory study. Seven fresh-frozen knee specimens were tested in an in vitro knee joint loading apparatus. Tekscan pressure-sensitive films fixed to the retropatellar cartilage measured mean patellofemoral and peak pressures, contact area, and location of the center of force (COF) at fixed flexion angles from 0° to 110°. Four different conditions were tested: intact, dynamic, partial dynamic, and static MPFL reconstruction. Data were analyzed using linear mixed models. Static MPFL reconstruction resulted in higher peak and mean pressures from 60° to 110° of flexion (P .05). The COF in the static reconstruction group moved more medially on the patella from 50° to 110° of flexion compared with the other conditions. The contact area showed no significant differences between the test conditions. After static MPFL reconstruction, the patellofemoral pressures in flexion angles from 60° to 110° were 3 to 5 times higher than those in the intact situation. The pressures after dynamic MPFL reconstruction were similar as compared with those in the intact situation, and therefore, dynamic MPFL reconstruction could be a safer option than static reconstruction for stabilizing the patella. This study showed that static MPFL reconstruction
Comparing the results of lattice and off-lattice simulations for the melt of nonconcatenated rings

International Nuclear Information System (INIS)

Halverson, Jonathan D; Kremer, Kurt; Grosberg, Alexander Y

2013-01-01

To study the conformational properties of unknotted and nonconcatenated ring polymers in the melt, we present a detailed qualitative and quantitative comparison of simulation data obtained by molecular dynamics simulation using an off-lattice bead-spring model and by Monte Carlo simulation using a lattice model. We observe excellent, and sometimes even unexpectedly good, agreement between the off-lattice and lattice results for many quantities measured including the gyration radii of the ring polymers, gyration radii of their subchains, contact probabilities, surface characteristics, number of contacts between subchains, and the static structure factors of the rings and their subchains. These results are, in part, put in contrast to Moore curves, and the open, linear polymer counterparts. While our analysis is extensive, our understanding of the ring melt conformations is still rather preliminary. (paper)
First-principles study on oxidation effects in uranium oxides and high-pressure high-temperature behavior of point defects in uranium dioxide

Science.gov (United States)

Geng, Hua Y.; Song, Hong X.; Jin, K.; Xiang, S. K.; Wu, Q.

2011-11-01

Formation Gibbs free energy of point defects and oxygen clusters in uranium dioxide at high-pressure high-temperature conditions are calculated from first principles, using the LSDA+U approach for the electronic structure and the Debye model for the lattice vibrations. The phonon contribution on Frenkel pairs is found to be notable, whereas it is negligible for the Schottky defect. Hydrostatic compression changes the formation energies drastically, making defect concentrations depend more sensitively on pressure. Calculations show that, if no oxygen clusters are considered, uranium vacancy becomes predominant in overstoichiometric UO2 with the aid of the contribution from lattice vibrations, while compression favors oxygen defects and suppresses uranium vacancy greatly. At ambient pressure, however, the experimental observation of predominant oxygen defects in this regime can be reproduced only in a form of cuboctahedral clusters, underlining the importance of defect clustering in UO2+x. Making use of the point defect model, an equation of state for nonstoichiometric oxides is established, which is then applied to describe the shock Hugoniot of UO2+x. Furthermore, the oxidization and compression behavior of uranium monoxide, triuranium octoxide, uranium trioxide, and a series of defective UO2 at 0 K are investigated. The evolution of mechanical properties and electronic structures with an increase of the oxidation degree are analyzed, revealing the transition of the ground state of uranium oxides from metallic to Mott insulator and then to charge-transfer insulator due to the interplay of strongly correlated effects of 5f orbitals and the shift of electrons from uranium to oxygen atoms.
Dynamic aperture studies for SPEAR 3

International Nuclear Information System (INIS)

Nosochkov, Y.; Corbett, J.

1999-01-01

The Stanford Synchrotron Radiation Laboratory is investigating an accelerator upgrade project that would replace the present 130 nm·rad FODO lattice with an 18 nm·rad double bend achromat (DBA) lattice: SPEAR 3. The low emittance design yields a high brightness beam, but the stronger focusing in the DBA lattice increases chromaticity and beam sensitivity to machine errors. To ensure efficient injection and long Touschek lifetime, an optimization of the design lattice and dynamic aperture has been performed. In this paper, we review the methods used to maximize the SPEAR 3 dynamic aperture including necessary optics modifications, choice of tune and phase advance, optimization of sextupole and coupling correction, and modeling effects of machine errors, wigglers and lattice periodicity
Analysis of a bubble coalescence in the multiphase lattice Boltzmann method

International Nuclear Information System (INIS)

Ryu, Seung Yeob; Park, Cheon Tae; Lee, Chung Chan; Kim, Keung Koo

2008-01-01

Recently, the lattice Boltzmann method (LBM) has gained much attention for its ability to simulate fluid flows, and for its potential advantages over a conventional CFD method. The key advantages of LBM are, (1) suitability for parallel computations, (2) absence of the need to solve the time-consuming Poisson equation for a pressure, and (3) an ease with multiphase flows, complex geometries and interfacial dynamics may be treated. To study the effect of the mobility coefficient Γ and the width of the interface layer, two stationary bubbles without a collision are considered. The gap of the two bubbles is taken as 4, while the width of the interface (w) and the mobility coefficient Γ are varied. In the present work, the lattice Boltzmann model for multiphase flows proposed by Zheng et al. is used for simulating two stationary bubbles without a collision. By adopting a finite difference gradient operator of a sufficient isotropy, the spurious currents can be made smaller. The main objective of the present work is to establish the lattice Boltzmann method as a viable tool for the simulation of multiphase or multi-component flows
An overview of the dynamic calibration of piezoelectric pressure transducers

Science.gov (United States)

Theodoro, F. R. F.; Reis, M. L. C. C.; d’ Souto, C.

2018-03-01

Dynamic calibration is a research area that is still under development and is of great interest to aerospace and automotive industries. This study discusses some concepts regarding dynamic measurements of pressure quantities and presents an overview of dynamic calibration of pressure transducers. Studies conducted by the Institute of Aeronautics and Space focusing on research regarding piezoelectric pressure transducer calibration in shock tube are presented. We employed the Guide to the Expression of Uncertainty and a Monte Carlo Method in the methodology. The results show that both device and methodology employed are adequate to calibrate the piezoelectric sensor.
Unsteady pressures on a blunt trailing edge measured with an embedded pressure scanner

Science.gov (United States)

Naughton, Jonathan; Nikoueeyan, Pourya; Hind, Michael; Strike, John; Dahland, Matz; Keeter, Steven

2017-11-01

Development of direct-mount pressure scanners can decrease the pneumatic tubing length required to connect the measurement ports to the scanner manifold resulting in improved dynamic range for unsteady pressure measurements. In this work, the performance of a direct-mount pressure scanner for time-resolved pressure measurement is demonstrated in a well-established flow; the pressure fluctuations near the base of flat plate is considered. The additive manufactured model is instrumented with a pressure scanner and flush-mounted high-speed pressure transducers. The configuration of the ports on the model allows for side-by-side comparison of the pressures measured via embedded pneumatic tubing routed to a pressure scanner with that measured by high-speed transducers. Prior to testing, the dynamic response of each embedded pressure port is dynamically calibrated via an in-situ calibration technique. Pressure data is then acquired for fixed angle-of-attack and different dynamic pitching conditions. The dynamic range of the measurements acquired via direct-mount scanner will be compared to those acquired by the high speed transducers for both static and dynamic pitching configurations. The uncertainties associated with Weiner deconvolution are also quantified for the measurements.
Exploring nuclear magnetic resonance at the highest pressure. Closing the pseudogap under pressure in a high temperature superconductor

Energy Technology Data Exchange (ETDEWEB)

Meissner, Thomas

2013-05-13

In the present work, a novel probe design for high pressure NMR experiments in gem anvil cells (GAC) was used which places a small microcoil inside the high pressure volume as the detection coil. Based on tests carried out at ambient pressure and high pressure of 42 kbar it is demonstrated that this approach is indeed feasible and results in an increase of sensitivity by two orders of magnitude compared to previous GAC-NMR designs. The design was then successfully employed in the investigation of the electronic properties of metallic aluminum and the high temperature superconductor YBa{sub 2}Cu{sub 4}O{sub 8} at pressures of up to 101 kbar. Because of its improved sensitivity and the potential to achieve even higher pressures, the microcoil GAC-NMR setup should prove useful in the investigation of materials under high pressure conditions in the future. In the case of metallic aluminum, the effect of pressure on the electronic density of states at the Fermi level was probed via the Knight-shift K and the spin-lattice relaxation time T{sub 1} at room temperature up to a pressure of 101 kbar, extending the pressure range of previous NMR measurements by a factor of 14 [72]. Most notably, a decrease of K(p) by 11% is detected in the investigated pressure range that is inconsistent with a free electron behavior of the density of states. Numerical band structure calculations that are in excellent agreement with the experimental data suggest that the observed changes of K and T{sub 1} are due to a kink in the electronic states at a Lifshitz-transition at about 75 kbar which has not been observed previously. A further decrease of K by a factor of 2 is predicted to occur in the pressure range up to 300 kbar. In addition, an increase of the NMR linewidths of the metallic aluminum signal was observed above about 42 kbar that is inconsistent with a pure dipolar linewidth. Based on an analysis of the field dependence of this effect it was ascribed to a small additional

Some links on this page may take you to non-federal websites. Their policies may differ from this site.