WorldWideScience

Sample records for accompanying high-pressure phase

  1. Phase Transition and Structure of Silver Azide at High Pressure

    Energy Technology Data Exchange (ETDEWEB)

    D Hou; F Zhang; C Ji; T Hannon; H Zhu; J Wu; V Levitas; Y Ma

    2011-12-31

    Silver azide (AgN{sub 3}) was compressed up to 51.3 GPa. The results reveal a reversible second-order orthorhombic-to-tetragonal phase transformation starting from ambient pressure and completing at 2.7 GPa. The phase transition is accompanied by a proximity of cell parameters a and b, a 3{sup o} rotation of azide anions, and a change of coordination number from 4-4 (four short, four long) to eight fold. The crystal structure of the high pressure phase is determined to be in I4/mcm space group, with Ag at 4a, N{sub 1} at 4d, and N{sub 2} at 8h Wyckoff positions. Both of the two phases have anisotropic compressibility: the orthorhombic phase exhibits an anomalous expansion under compression along a-axis and is more compressive along b-axis than c-axis; the tetragonal phase is more compressive along the interlayer direction than the intralayer directions. The bulk moduli of the orthorhombic and tetragonal phases are determined to be K{sub OT} = 39{+-}5 GPa with K{sub OT'} = 10{+-}7 and K{sub OT} = 57 {+-}2 GPa with K{sub OT'} = 6.6{+-}0.2, respectively.

  2. Novel high-pressure phase of ZrO{sub 2}: An ab initio prediction

    Energy Technology Data Exchange (ETDEWEB)

    Durandurdu, Murat, E-mail: murat.durandurdu@agu.edu.tr

    2015-10-15

    The high-pressure behavior of the orthorhombic cotunnite type ZrO{sub 2} is explored using an ab initio constant pressure technique. For the first time, a novel hexagonal phase (Ni{sub 2}In type) within P6{sub 3}/mmc symmetry is predicted through the simulation. The Ni{sub 2}In type crystal is the densest high-pressure phase of ZrO{sub 2} proposed so far and has not been observed in other metal dioxides at high pressure before. The phase transformation is accompanied by a small volume drop and likely to occur around 380 GPa in experiment. - Graphical abstract: Post-cotunnite Ni{sub 2}In type hexagonal phase forms in zirconia at high pressure. - Highlights: • A post-cotunnite phase is predicted for ZrO{sub 2} through an ab initio simulation. • Cotunnite ZrO{sub 2} adopts the Ni{sub 2}In type structure at high pressure. • The Ni{sub 2}In type structure is the densest high-pressure phase of ZrO{sub 2} proposed so far. • The preferred mechanism in ZrO{sub 2} differs from the other metal dioxides.

  3. Experimental methods for phase equilibria at high pressures.

    Science.gov (United States)

    Dohrn, Ralf; Fonseca, José M S; Peper, Stephanie

    2012-01-01

    Knowledge of high-pressure phase equilibria is crucial in many fields, e.g., for the design and optimization of high-pressure chemical and separation processes, carbon capture and storage, hydrate formation, applications of ionic liquids, and geological processes. This review presents the variety of methods to measure phase equilibria at high pressures and, following a classification, discusses the measurement principles, advantages, challenges, and error sources. Examples of application areas are given. A detailed knowledge and understanding of the different methods is fundamental not only for choosing the most suitable method for a certain task but also for the evaluation of experimental data. The discrepancy between the (sometimes low) true accuracy of published experimental data and the (high) accuracy claimed by authors is addressed. Some essential requirements for the generation of valuable experimental results are summarized.

  4. Synthesis of an orthorhombic high pressure boron phase

    Science.gov (United States)

    Zarechnaya, Evgeniya Yu; Dubrovinsky, Leonid; Dubrovinskaia, Natalia; Miyajima, Nobuyoshi; Filinchuk, Yaroslav; Chernyshov, Dmitry; Dmitriev, Vladimir

    2008-12-01

    The densest boron phase (2.52 g cm-3) was produced as a result of the synthesis under pressures above 9 GPa and temperatures up to ~1800 °C. The x-ray powder diffraction pattern and the Raman spectra of the new material do not correspond to those of any known boron phases. A new high-pressure high-temperature boron phase was defined to have an orthorhombic symmetry (Pnnm (No. 58)) and 28 atoms per unit cell.

  5. High pressure phase determination and electronic properties of lithiumamidoborane

    Science.gov (United States)

    Ramzan, M.; Hussain, T.; Ahuja, R.

    2012-09-01

    In this study we report on the high pressure phase of the promising hydrogen storage material lithiumamidoborane (LiNH2BH3), on the basis of density functional theory calculations with generalized gradient approximation. We take the five possible candidate structures, Pbca, Pbcn, Pcca, Pnma, and Pnnm for the high pressure study of LiNH2BH3. The corresponding structures are relaxed with respect to fractional atomic coordinates and cell parameters, with the use of fully self-consistent ab initio electronic structure calculations to get the equilibrium parameters and total energies. Then we compare the energies of these phases and find that Pbcn is the most favorable phase at ≈100 GPa. Then we calculate the structural parameters of this phase. Finally, we calculate the density of states, Bader charge analysis, and corresponding electron density of this phase.

  6. Synthesis of an orthorhombic high pressure boron phase

    Energy Technology Data Exchange (ETDEWEB)

    Yu Zarechnaya, Evgeniya; Dubrovinsky, Leonid; Miyajima, Nobuyoshi [Bayerisches Geoinstitut, Universitaet Bayreuth, 95440 Bayreuth (Germany); Dubrovinskaia, Natalia [Institute of Earth Sciences, Universitaet Heidelberg, Im Neuenheimer Feld 236, 69120 Heidelberg (Germany); Filinchuk, Yaroslav; Chernyshov, Dmitry; Dmitriev, Vladimir [Swiss Norwegian Beam lines at ESRF, 38043 Gernoble (France)], E-mail: Evgeniya.Zarechnaya@uni-bayreuth.de

    2008-12-15

    The densest boron phase (2.52 g cm{sup -3}) was produced as a result of the synthesis under pressures above 9 GPa and temperatures up to {approx}1800 deg. C. The x-ray powder diffraction pattern and the Raman spectra of the new material do not correspond to those of any known boron phases. A new high-pressure high-temperature boron phase was defined to have an orthorhombic symmetry (Pnnm (No. 58)) and 28 atoms per unit cell.

  7. Synthesis of an orthorhombic high pressure boron phase

    Directory of Open Access Journals (Sweden)

    Evgeniya Yu Zarechnaya, Leonid Dubrovinsky, Natalia Dubrovinskaia, Nobuyoshi Miyajima, Yaroslav Filinchuk, Dmitry Chernyshov and Vladimir Dmitriev

    2008-01-01

    Full Text Available The densest boron phase (2.52 g cm-3 was produced as a result of the synthesis under pressures above 9 GPa and temperatures up to ~1800 °C. The x-ray powder diffraction pattern and the Raman spectra of the new material do not correspond to those of any known boron phases. A new high-pressure high-temperature boron phase was defined to have an orthorhombic symmetry (Pnnm (No. 58 and 28 atoms per unit cell.

  8. High pressure structural phase transitions of PbPo

    Energy Technology Data Exchange (ETDEWEB)

    Bencherif, Y.; Boukra, A. [Departement de Physique, Faculte des Sciences, Universite de Mostaganem (Algeria); Departement de Physique, Universite des Sciences et de la Technologie d' Oran, USTO, Oran (Algeria); Zaoui, A., E-mail: azaoui@polytech-lille.fr [Universite Lille Nord de France, LGCgE (EA 4515) Lille1, Polytech' Lille, Cite Scientifique, Avenue Paul Langevin, 59655 Villeneuve D' Ascq Cedex (France); Ferhat, M. [Departement de Physique, Universite des Sciences et de la Technologie d' Oran, USTO, Oran (Algeria)

    2012-09-01

    First-principles calculations have been performed to investigate the high pressure phase transitions and dynamical properties of the less known lead polonium compound. The calculated ground state parameters for the NaCl phase show good agreement with the experimental data. The obtained results show that the intermediate phase transition for this compound is the orthorhombic Pnma phase. The PbPo undergoes from the rocksalt to Pnma phase at 4.20 GPa. Further structural phase transition from intermediate to CsCl phase has been found at 8.5 GPa. In addition, phonon dispersion spectra were derived from linear-response to density functional theory. In particular, we show that the dynamical properties of PbPo exhibit some peculiar features compared to other III-V compounds. Finally, thermodynamics properties have been also addressed from quasiharmonic approximation.

  9. The phase diagram of high-pressure superionic ice

    Science.gov (United States)

    Sun, Jiming; Clark, Bryan K.; Torquato, Salvatore; Car, Roberto

    2015-08-01

    Superionic ice is a special group of ice phases at high temperature and pressure, which may exist in ice-rich planets and exoplanets. In superionic ice liquid hydrogen coexists with a crystalline oxygen sublattice. At high pressures, the properties of superionic ice are largely unknown. Here we report evidence that from 280 GPa to 1.3 TPa, there are several competing phases within the close-packed oxygen sublattice. At even higher pressure, the close-packed structure of the oxygen sublattice becomes unstable to a new unusual superionic phase in which the oxygen sublattice takes the P21/c symmetry. We also discover that higher pressure phases have lower transition temperatures. The diffusive hydrogen in the P21/c superionic phase shows strong anisotropic behaviour and forms a quasi-two-dimensional liquid. The ionic conductivity changes abruptly in the solid to close-packed superionic phase transition, but continuously in the solid to P21/c superionic phase transition.

  10. A subdivision algorithm for phase equilibrium calculations at high pressures

    Directory of Open Access Journals (Sweden)

    M. L. Corazza

    2007-12-01

    Full Text Available Phase equilibrium calculations at high pressures have been a continuous challenge for scientists and engineers. Traditionally, this task has been performed by solving a system of nonlinear algebraic equations originating from isofugacity equations. The reliability and accuracy of the solutions are strongly dependent on the initial guess, especially due to the fact that the phase equilibrium problems frequently have multiple roots. This work is focused on the application of a subdivision algorithm for thermodynamic calculations at high pressures. The subdivision algorithm consists in the application of successive subdivisions at a given initial interval (rectangle of variables and a systematic test to verify the existence of roots in each subinterval. If the interval checked passes in the test, then it is retained; otherwise it is discharged. The algorithm was applied for vapor-liquid, solid-fluid and solid-vapor-liquid equilibrium as well as for phase stability calculations for binary and multicomponent systems. The results show that the proposed algorithm was capable of finding all roots of all high-pressure thermodynamic problems investigated, independent of the initial guess used.

  11. High Pressure Materials Research: Novel Extended Phases of Molecular Triatomics

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, C

    2004-05-26

    Application of high pressure significantly alters the interatomic distance and thus the nature of intermolecular interaction, chemical bonding, molecular configuration, crystal structure, and stability of solid [1]. With modern advances in high-pressure technologies [2], it is feasible to achieve a large (often up to a several-fold) compression of lattice, at which condition material can be easily forced into a new physical and chemical configuration [3]. The high-pressure thus offers enhanced opportunities to discover new phases, both stable and metastable ones, and to tune exotic properties in a wide-range of atomistic length scale, substantially greater than (often being several orders of) those achieved by other thermal (varying temperatures) and chemical (varying composition or making alloys) means. Simple molecular solids like H{sub 2}, C, CO{sub 2}, N{sub 2}, O{sub 2}, H{sub 2}O, CO, NH{sub 3}, and CH{sub 4} are bounded by strong covalent intramolecular bonds, yet relatively weak intermolecular bonds of van der Waals and/or hydrogen bonds. The weak intermolecular bonds make these solids highly compressible (i.e., low bulk moduli typically less than 10 GPa), while the strong covalent bonds make them chemically inert at least initially at low pressures. Carbon-carbon single bonds, carbon-oxygen double bonds and nitrogen-nitrogen triple bonds, for example, are among the strongest. These molecular forms are, thus, often considered to remain stable in an extended region of high pressures and high temperatures. High stabilities of these covalent molecules are also the basis of which their mixtures are often presumed to be the major detonation products of energetic materials as well as the major constituents of giant planets. However, their physical/chemical stabilities are not truly understood at those extreme pressure-temperature conditions. In fact, an increasing amount of experimental evidences contradict the assumed stability of these materials at high

  12. Superhard Semiconducting Optically Transparent High Pressure Phase of Boron

    Science.gov (United States)

    Zarechnaya, E. Yu.; Dubrovinsky, L.; Dubrovinskaia, N.; Filinchuk, Y.; Chernyshov, D.; Dmitriev, V.; Miyajima, N.; El Goresy, A.; Braun, H. F.; van Smaalen, S.; Kantor, I.; Kantor, A.; Prakapenka, V.; Hanfland, M.; Mikhaylushkin, A. S.; Abrikosov, I. A.; Simak, S. I.

    2009-05-01

    An orthorhombic (space group Pnnm) boron phase was synthesized at pressures above 9 GPa and high temperature, and it was demonstrated to be stable at least up to 30 GPa. The structure, determined by single-crystal x-ray diffraction, consists of B12 icosahedra and B2 dumbbells. The charge density distribution obtained from experimental data and ab initio calculations suggests covalent chemical bonding in this phase. Strong covalent interatomic interactions explain the low compressibility value (bulk modulus is K300=227GPa) and high hardness of high-pressure boron (Vickers hardness HV=58GPa), after diamond the second hardest elemental material.

  13. Elastic phase transitions in metals at high pressures.

    Science.gov (United States)

    Krasilnikov, O M; Vekilov, Yu Kh; Mosyagin, I Yu; Isaev, E I; Bondarenko, N G

    2012-04-19

    The elastic phase transitions of cubic metals at high pressures are investigated within the framework of Landau theory. It is shown that at pressures comparable with the magnitude of the bulk modulus the phase transition is connected with the loss of stability relative to uniform deformation of the crystalline lattice. Discontinuity of the order parameter at the transition point and its equilibrium value are expressed through the second- to fourth-order elastic constants. The second-,third- and fourth-order elastic constants and phonon dispersion curves of vanadium under hydrostatic pressure are obtained by first-principles calculations. Structural transformation in vanadium under pressure is studied using the obtained results. It is shown that the experimentally observed at P ≈ 69 GPa phase transition in vanadium is the first-order phase transition close to a second-order phase transition.

  14. Superhard Semiconducting Optically Transparent High Pressure Phase of Boron

    Energy Technology Data Exchange (ETDEWEB)

    Zarechnaya, E.Yu.; Dubrovinsky, L.; Dubrovinskaia, N.; Filinchuk, Y.; Chernyshov, D.; Dmitriev, V.; Miyajima, N.; Goresy, A. El; Braun, H.F.; Van Smaalen, S.; Kantor, I.; Kantor, A.; Prakapenka, V.; Hanfland, M.; Mikhaylushkin, A.S.; Abrikosov, I.A.; Simak, S.I.; (Link); (Heidelberg); (Bayreuth); (ESRF); (UC)

    2009-05-21

    An orthorhombic (space group Pnnm) boron phase was synthesized at pressures above 9 GPa and high temperature, and it was demonstrated to be stable at least up to 30 GPa. The structure, determined by single-crystal x-ray diffraction, consists of B{sub 12} icosahedra and B{sub 2} dumbbells. The charge density distribution obtained from experimental data and ab initio calculations suggests covalent chemical bonding in this phase. Strong covalent interatomic interactions explain the low compressibility value (bulk modulus is K{sub 300} = 227 GPa) and high hardness of high-pressure boron (Vickers hardness H{sub v} = 58 GPa), after diamond the second hardest elemental material.

  15. Fully Consistent Finite-Strain Landau Theory for High-Pressure Phase Transitions

    Science.gov (United States)

    Tröster, A.; Schranz, W.; Karsai, F.; Blaha, P.

    2014-07-01

    Landau theory (LT) is an indispensable cornerstone in the thermodynamic description of phase transitions. As with structural transitions, most applications require one to consistently take into account the role of strain. If temperature drives the transition, the relevant strains are, as a rule, small enough to be treated as infinitesimal, and therefore one can get away with linearized elasticity theory. However, for transitions driven by high pressure, strains may become so large that it is absolutely mandatory to treat them as finite and deal with the nonlinear nature of the accompanying elastic energy. In this paper, we explain how to set up and apply what is, in fact, the only possible consistent Landau theory of high-pressure phase transitions that systematically allows us to take these geometrical and physical nonlinearities into account. We also show how to incorporate available information on the pressure dependence of elastic constants taken from experiment or simulation. We apply our new theory to the example of the high-pressure cubic-tetragonal phase transition in strontium titanate, a model perovskite that has played a central role in the development of the theory of structural phase transitions. Armed with pressure-dependent elastic constants calculated by density-functional theory, we give an accurate description of recent high-precision experimental data and predict a number of elastic transition anomalies accessible to experiments.

  16. Dense superconducting phases of copper-bismuth at high pressure

    Science.gov (United States)

    Amsler, Maximilian; Wolverton, Chris

    2017-08-01

    Although copper and bismuth do not form any compounds at ambient conditions, two intermetallics, CuBi and Cu11Bi7 , were recently synthesized at high pressures. Here we report on the discovery of additional copper-bismuth phases at elevated pressures with high densities from ab initio calculations. In particular, a Cu2Bi compound is found to be thermodynamically stable at pressures above 59 GPa, crystallizing in the cubic Laves structure. In strong contrast to Cu11Bi7 and CuBi, cubic Cu2Bi does not exhibit any voids or channels. Since the bismuth lone pairs in cubic Cu2Bi are stereochemically inactive, the constituent elements can be closely packed and a high density of 10.52 g/cm3 at 0 GPa is achieved. The moderate electron-phonon coupling of λ =0.68 leads to a superconducting temperature of 2 K, which exceeds the values observed both in Cu11Bi7 and CuBi, as well as in elemental Cu and Bi.

  17. A New High Pressure Phase and the Equation of State of YbH2

    DEFF Research Database (Denmark)

    Staun Olsen, J.; Buras, B.; Gerward, Leif

    1984-01-01

    High-pressure X-ray diffraction studies have been performed on YbH2 up to 28 GPa. A first order phase transition from an orthorhombic structure to a collapsed hexagonal structure with c/a = 1.34 has been observed at about 15 GPa. The transition is accompanied by a 5.2% decrease in volume. Fitting...... the V(P) data to Murnaghan's equation of state yields the bulk modulus B0 = 40.2 GPa and its pressure derivative B'0 = 4.75 for the orthorhombic phase. For the hexagonal phase we find the bulk modulus to be B = B0 = 138 GPa independent of pressure, i.e. B'0 = 0....

  18. 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.

  19. High-pressure fluid phase equilibria phenomenology and computation

    CERN Document Server

    Deiters, Ulrich K

    2012-01-01

    The book begins with an overview of the phase diagrams of fluid mixtures (fluid = liquid, gas, or supercritical state), which can show an astonishing variety when elevated pressures are taken into account; phenomena like retrograde condensation (single and double) and azeotropy (normal and double) are discussed. It then gives an introduction into the relevant thermodynamic equations for fluid mixtures, including some that are rarely found in modern textbooks, and shows how they can they be used to compute phase diagrams and related properties. This chapter gives a consistent and axiomatic approach to fluid thermodynamics; it avoids using activity coefficients. Further chapters are dedicated to solid-fluid phase equilibria and global phase diagrams (systematic search for phase diagram classes). The appendix contains numerical algorithms needed for the computations. The book thus enables the reader to create or improve computer programs for the calculation of fluid phase diagrams. introduces phase diagram class...

  20. Phase transition of solid bismuth under high pressure

    Science.gov (United States)

    Chen, Hai-Yan; Xiang, Shi-Kai; Yan, Xiao-Zhen; Zheng, Li-Rong; Zhang, Yi; Liu, Sheng-Gang; Bi, Yan

    2016-10-01

    As a widely used pressure calibrator, the structural phase transitions of bismuth from phase I, to phase II, to phase III, and then to phase V with increasing pressure at 300 K have been widely confirmed. However, there are different structural versions for phase III, most of which are determined by x-ray diffraction (XRD) technology. Using x-ray absorption fine structure (XAFS) measurements combined with ab initio calculations, we show that the proposed incommensurate composite structure of bismuth of the three configurations is the best option. An abnormal continuous increase of the nearest-neighbor distance of phase III with elevated pressure is also observed. The electronic structure transformation from semimetal to metal is responsible for the complex behavior of structure transformation. Project supported by the National Natural Science Foundation of China (Grant Nos. 10904133, 11304294, 11274281, 11404006, and U1230201), the Development Foundation of China Academy of Engineering Physics (Grant Nos. 2015B0101004, 2013B0401062, and 2012A0101001), the Research Foundation of the Laboratory of Shock Wave and Detonation, China (Grant No. 9140C670201140C67282).

  1. High pressure phase transitions for CdSe

    Indian Academy of Sciences (India)

    Bo Kong; Ti-Xian Zeng; Zhu-Wen Zhou; De-Liang Chen; Xiao-Wei Sun

    2014-05-01

    The structure and pressure-induced phase transitions for CdSe are investigated using first-principles calculations. The pressure-induced phase transition sequence WZ/ZB $\\to$ Rs $\\to$ $\\to$ CsCl for CdSe is drawn reasonably for the fist time, the corresponding transition pressures are 3.8, 29 and 107 GPa, respectively and the intermediate states between the structure and the CsCl structure should exist.

  2. Phase diagram of Mo at high pressure and temperature

    Energy Technology Data Exchange (ETDEWEB)

    Ross, M

    2008-10-01

    We report values of the Poisson Ratios for shock compressed Mo, calculated from the sound speed measurements, which provide evidence that the 210 GPa ({approx}4100K) transition cannot be a bcc-hcp transition, as originally proposed. Instead, we find the transition is from the bcc to a noncrystalline phase. For pressures above 210 GPa, the Poisson Ratio increases steadily with increasing temperature, approaching the liquid value of 0.5 at 390 GPa({approx}10,000K), suggesting the presence of a noncrystalline solid-liquid mixture. Free energy model calculations were used to show that the low melting slope of Mo, and the phase diagram, can be explained by the presence of local liquid structures. A new phase diagram is proposed for Mo that is constrained by the experimental evidence.

  3. Transformation of Hume-Rothery phases under the action of high pressure torsion

    Science.gov (United States)

    Straumal, B. B.; Kilmametov, A. R.; Kucheev, Yu. O.; Kolesnikova, K. I.; Korneva, A.; Zieba, P.; Baretzky, B.

    2014-11-01

    It has been revealed experimentally that high-pressure torsion induces phase transformations of certain Hume-Rothery phases (electron compounds) to others. High-pressure torsion induces the ξ → δ + ɛ reaction in copper-tin alloys with the appearance of the δ + ɛ phase mixture as after long-term annealing in the temperature range T eff = 350-589°C. The mass transfer rate driven by high-pressure torsion is 14-18 orders of magnitude higher than the rate of conventional thermal diffusion at the processing temperature T HPT. This phenomenon can be explained by an increased concentration of defects (in particular, vacancies) in the steady state under high-pressure torsion, which is equivalent to an increase in the temperature.

  4. High pressure structural phase transitions of TiO2 nanomaterials

    Science.gov (United States)

    Quan-Jun, Li; Bing-Bing, Liu

    2016-07-01

    Recently, the high pressure study on the TiO2 nanomaterials has attracted considerable attention due to the typical crystal structure and the fascinating properties of TiO2 with nanoscale sizes. In this paper, we briefly review the recent progress in the high pressure phase transitions of TiO2 nanomaterials. We discuss the size effects and morphology effects on the high pressure phase transitions of TiO2 nanomaterials with different particle sizes, morphologies, and microstructures. Several typical pressure-induced structural phase transitions in TiO2 nanomaterials are presented, including size-dependent phase transition selectivity in nanoparticles, morphology-tuned phase transition in nanowires, nanosheets, and nanoporous materials, and pressure-induced amorphization (PIA) and polyamorphism in ultrafine nanoparticles and TiO2-B nanoribbons. Various TiO2 nanostructural materials with high pressure structures are prepared successfully by high pressure treatment of the corresponding crystal nanomaterials, such as amorphous TiO2 nanoribbons, α-PbO2-type TiO2 nanowires, nanosheets, and nanoporous materials. These studies suggest that the high pressure phase transitions of TiO2 nanomaterials depend on the nanosize, morphology, interface energy, and microstructure. The diversity of high pressure behaviors of TiO2 nanomaterials provides a new insight into the properties of nanomaterials, and paves a way for preparing new nanomaterials with novel high pressure structures and properties for various applications. Project supported by the National Basic Research Program of China (Grant No. 2011CB808200), the National Natural Science Foundation of China (Grant Nos. 11374120, 11004075, 10979001, 51025206, 51032001, and 21073071), and the Cheung Kong Scholars Programme of China.

  5. Structure of ice IV, a metastable high-pressure phase

    Science.gov (United States)

    Engelhardt, Hermann; Kamb, Barclay

    1981-12-01

    283.3 pm, which is high relative to other ice structures except ice VII/VIII, reflects similarly the accommodation of a relatively large number (3.75 on average) of nonbonded neighbors around each molecule at relatively short distances of 310-330 pm. Bond bending in ice IV, as measured by deviation of the OṡṡṡOṡṡṡO bond angles from 109.5°, is relatively low compared to most other dense ice structures. All H bonds in ice IV except O(1)ṡṡṡO(1') are required to be proton-disordered by constraints of space-group symmetry. The x-ray structure-factor data indicate that O(1)ṡṡṡO(1') is probably also proton-disordered. Ice IV is the only ice phase other than ice I and Ic to remain proton-disordered on quenching to 77 K. The increased internal energy of ice IV relative to ice V, amounting to about 0.23 kJ mole-1, which underlies the metastability of ice IV in relation to ice V, can be explained structurally as a result of extra overlap and bond-stretching energy in ice IV, partially compensated by extra bond-bending energy in ice V. The structural relation between ice IV and ice I offers a possible explanation for the reduced barrier to nucleation of ice IV, as compared to ice V, in crystallizing from liquid water.

  6. Bonding in boron: building high-pressure phases from boron sheets

    Energy Technology Data Exchange (ETDEWEB)

    Kunstmann, Jens [Institute for Materials Science and Max Bergmann Center of Biomaterials, Dresden University of Technology (Germany); Boeri, Lilia [Max Planck Institute for Solid State Research, Stuttgart (Germany); Kortus, Jens [Institute for Theoretical Physics, TU Bergakademie Freiberg (Germany)

    2010-07-01

    We present the results of a study of the high pressure phase diagram of elemental boron, using full-potential density functional calculations. We show that at high pressures (P > 100 GPa) boron crystallizes in quasi-layered bulk phases, characterized by in-plane multicenter bonds and out-of-plane unidimensional sigma bonds. These structures are all metallic, in contrast to the low-pressure icosahedral ones, which are semiconducting. We show that the structure and bonding of layered bulk phases can be easily described in terms of single puckered boron sheets. Our results bridge the gap between boron nanostructures and bulk phases.

  7. Preparation of high-pressure phase boron nitride films by physical vapor deposition

    CERN Document Server

    Zhu, P W; Zhao, Y N; Li, D M; Liu, H W; Zou Guang Tian

    2002-01-01

    The high-pressure phases boron nitride films together with cubic, wurtzic, and explosive high-pressure phases, were successfully deposited on the metal alloy substrates by tuned substrate radio frequency magnetron sputtering. The percentage of cubic boron nitride phase in the film was about 50% as calculated by Fourier transform infrared measurements. Infrared peak position of cubic boron nitride at 1006.3 cm sup - sup 1 , which is close to the stressless state, indicates that the film has very low internal stress. Transition electron microscope micrograph shows that pure cubic boron nitride phase exits on the surface of the film. The growth mechanism of the BN films was also discussed.

  8. Allotropic phase transformation of pure zirconium by high-pressure torsion

    Energy Technology Data Exchange (ETDEWEB)

    Edalati, Kaveh, E-mail: kaveh.edalati@zaiko6.zaiko.kyushu-u.ac.jp [Department of Materials Science and Engineering, Faculty of Engineering, Kyushu University, Fukuoka 819-0395 (Japan); Horita, Zenji [Department of Materials Science and Engineering, Faculty of Engineering, Kyushu University, Fukuoka 819-0395 (Japan); Yagi, Shunsuke; Matsubara, Eiichiro [Department of Materials Science and Engineering, Faculty of Engineering, Kyoto University, Kyoto 606-8501 (Japan)

    2009-10-15

    Pure Zr is processed by high-pressure torsion (HPT) at pressures in the range of 1-40 GPa. A phase transformation occurs from {alpha} to {omega} phase during HPT at pressures above {approx}4 GPa while the total fraction of {omega} phase increases with straining and saturates to a constant level at higher strain. This phase transformation leads to microstructural refinement, hardness and strength enhancement and ductility reduction. Lattice parameter measurements confirm that c for {alpha} phase is expanded about 0.6% by the presence of {omega} phase. The temperature for reverse transformation from {omega} to {alpha} phase increases with straining and thus, straining under high pressure increases thermal stability of {omega} phase. The {omega} phase obtained by HPT is stable for more than 400 days at room temperature.

  9. First-Principles Prediction of High-Pressure Phase of CaC6

    Institute of Scientific and Technical Information of China (English)

    LI Yan; ZHANG Li-Jun; GUI Tian; LIU Yan-Hui; MA Yan-Ming; ZOU Guang-Tian

    2007-01-01

    The lattice dynamics of rhombohedral CaCe is studied as a function of pressure to probe its high pressure phase with low superconducting transition temperature using the density functional liner-response theory. The pressure-induced phase transition in CaC6 is attributable to the softening transverse acoustic (TA) phonon mode at the zone boundary X (0.5, 0.0, 0.5) point. The high pressure phase is then explored by performing fully structural optimization in the supercell which accommodates the atomic displacements corresponding to the eigenvectors of the unstable mode of TA(X). The high-pressure phase is predicted to be a monoclinic unit cell with space group P21/m.

  10. On the relative stability of orthorhombic and hcp phases of beryllium at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Palanivel, B.; Rao, R.S.; Godwal, B.K.; Sikka, S.K. [High Pressure Physics Division, Bhabha Atomic Research Center, Mumbai (India)

    2000-10-16

    High-pressure electronic properties of Be have been investigated theoretically by means of ab initio electronic structure calculations. The calculations have been carried out by the semi-relativistic full-potential, linear muffin-tin orbital (FPLMTO) method, within the local density approximation. The crystal structure stability among the hcp, bcc and orthorhombic (distorted hcp) phases has been studied as a function of compression. The bcc structure is found to be energetically stable at pressures above 180 GPa. From the results of our calculations, the orthorhombic phase cannot occur as an intermediate phase between the ambient pressure hcp phase and the high-pressure bcc structure. Our work thus suggests the need for more accurate high-pressure x-ray data. (author)

  11. Phase transitions in Cd3P2 at high pressures and high temperatures

    DEFF Research Database (Denmark)

    Yel'kin, F.S.; Sidorov, V.A.; Waskowska, A.;

    2008-01-01

    The high-pressure, high-temperature structural behaviour of Cd3P2 has been studied using electrical resistance measurements, differential thermal analysis, thermo baric analysis and X-ray diffraction. At room temperature, a phase transformation is observed at 4.0 GPa in compression....... The experimental zero-pressure bulk modulus of the low-pressure phase is 64.7(7) GPa, which agrees quite well with the calculated value of 66.3 GPa using the tight-binding linear muffin-tin orbital method within the local density approximation. Tentatively, the high-pressure phase has an orthorhombic crystal...

  12. Modeling and Experimental Studies on Phase and Chemical Equilibria in High-Pressure Methanol Synthesis

    NARCIS (Netherlands)

    van Bennekom, Joost G.; Winkelman, Jozef G. M.; Venderbosch, Robertus H.; Nieland, Sebastiaan D. G. B.; Heeres, Hero J.

    2012-01-01

    A solution method was developed to calculate the simultaneous phase and chemical equilibria in high-pressure methanol synthesis (P = 20 MPa, 463 phase and include dew point calculations. A modification of the

  13. Phase transition and high pressure behavior of Zirconium and Niobium carbides

    Science.gov (United States)

    Singh, Archana; Aynyas, Mahendra; Sanyal, Sankar

    2009-03-01

    We have predicted the phase transition pressure (PT)and high pressure behavior of Zirconium and Niobium carbide (ZrC, NbC). The high pressure structural phase transitions in ZrC and NbC has been studied by using a two body inter-ionic potential model, which includes the Coulomb screening effect, due to the semi-metallic nature of these compounds. These transition metal carbides have been found to undergo NaCl (B1) to CsCl (B2)-type structural phase transition, at high pressure like other binary systems. We predict such structural transformation in ZrC and NbC at a pressure of 98GPa and 85GPa respectively. We have also predicted second order elastic constant and bulk modulus. The present theoretical work has been compared with the corresponding experimental data and prediction of LAPW and GGA and LDA theories.

  14. Structural and magnetic phase transitions in NdCoAsO under high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Uhoya, Walter; Tsoi, Georgiy M.; Vohra, Yogesh K.; McGuire, Michael A.; Sefat, Athena S.; Sales, Brian C.; Mandrus, David; Weir, Samuel T. (UAB); (ORNL); (LLNL)

    2010-05-04

    We have investigated structural and magnetic phase transitions under high pressures in a quaternary rare-earth transition-metal arsenide oxide NdCoAsO compound that is isostructural to the high temperature superconductor parent phase NdFeAsO. The four-probe electrical resistance measurements carried out in a designer diamond anvil cell show that the ferromagnetic Curie temperature and antiferromagnetic Neel temperature increase with an increase in pressure. High pressure x-ray diffraction studies using a synchrotron source show a structural phase transition from a tetragonal phase to a new crystallographic phase at a pressure of 23 GPa at 300 K. The NdCoAsO sample remained antiferromagnetic and non-superconducting down to 10 K and up to the highest pressure achieved in this experiment, 53 GPa. A P-T phase diagram for NdCoAsO is presented from ambient conditions to P = 53 GPa and T = 10 K.

  15. Structural and magnetic phase transitions in NdCoAsO under high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Uhoya, Walter [University of Alabama, Birmingham; Tsoi, Georgiy [University of Alabama, Birmingham; Vohra, Y. K. [University of Alabama, Birmingham; McGuire, Michael A [ORNL; Sefat, A. S. [Oak Ridge National Laboratory (ORNL); Sales, Brian C [ORNL; Mandrus, David [ORNL; Weir, S. T. [Lawrence Livermore National Laboratory (LLNL)

    2010-01-01

    We have investigated structural and magnetic phase transitions under high pressures in a quaternary rare-earth transition-metal arsenide oxide NdCoAsO compound that is isostructural to the high temperature superconductor parent phase NdFeAsO. The four-probe electrical resistance measurements carried out in a designer diamond anvil cell show that the ferromagnetic Curie temperature and antiferromagnetic Neel temperature increase with an increase in pressure. High pressure x-ray diffraction studies using a synchrotron source show a structural phase transition from a tetragonal phase to a new crystallographic phase at a pressure of 23 GPa at 300 K. The NdCoAsO sample remained antiferromagnetic and non-superconducting down to 10 K and up to the highest pressure achieved in this experiment, 53 GPa. A P-T phase diagram for NdCoAsO is presented from ambient conditions to P = 53 GPa and T = 10 K.

  16. Superconducting phase prepared from Ta{sub 3}Si under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Murao, R; Kusaba, K; Fukuoka, K; Sugiyama, K; Syono, Y [IMR, Tohoku University 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Kikuchi, M [Kansei Fukushi Research Center, Tohoku Fukushi University1-8-1 Kunimi, Aoba-ku, Sendai, Miyagi 981-8522 (Japan); Atou, T [SMC, Materials and Structures Lab. Tokyo Tech. 4259 Nagatsuta-cho Midori-ku, Yokohama, Kanagawa 226-8503 (Japan); Kikegawa, T, E-mail: r_murao@imr.tohoku.ac.j [IMSS, KEK, Oho 1-1, Tsukuba, Ibaraki 305-0801 (Japan)

    2010-03-01

    High-pressure behaviour of Ta{sub 3}Si intermetallic compound was investigated by shock compression and static compression methods. Superconducting phase with T{sub C} = 9.3 K was found in the sample shocked to 50-61 GPa, however most of the shock recovered sample indicated the starting stable phase with the Ti{sub 3}P-type structure. The new superconducting phase was not obtained from static compression up to 15 GPa and 800 {sup 0}C. Bulk modulus of Ta{sub 3}Si with the Ti{sub 3}P-type structure was determined to be K{sub 0} = 246(4) GPa. The present results suggest that a rapid phase transformation occurred during shock compression, but most of the high-pressure phase was reverted to the stable phase in the decompression process.

  17. High-pressure phase of brucite stable at Earth's mantle transition zone and lower mantle conditions

    Science.gov (United States)

    Hermann, Andreas; Mookherjee, Mainak

    2016-12-01

    We investigate the high-pressure phase diagram of the hydrous mineral brucite, Mg(OH)2, using structure search algorithms and ab initio simulations. We predict a high-pressure phase stable at pressure and temperature conditions found in cold subducting slabs in Earth’s mantle transition zone and lower mantle. This prediction implies that brucite can play a much more important role in water transport and storage in Earth’s interior than hitherto thought. The predicted high-pressure phase, stable in calculations between 20 and 35 GPa and up to 800 K, features MgO6 octahedral units arranged in the anatase–TiO2 structure. Our findings suggest that brucite will transform from a layered to a compact 3D network structure before eventual decomposition into periclase and ice. We show that the high-pressure phase has unique spectroscopic fingerprints that should allow for straightforward detection in experiments. The phase also has distinct elastic properties that might make its direct detection in the deep Earth possible with geophysical methods.

  18. High pressure phase transitions in scheelite structured fluoride: ErLiF{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Garg, Nandini; Mishra, A.K.; Poswal, H.K. [High Pressure and Synchrotron Radiation Physics Division, Mumbai (India); Tyagi, A.K. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Sharma, Surinder M [High Pressure and Synchrotron Radiation Physics Division, Mumbai (India)

    2015-09-15

    Our synchrotron based angle dispersive x-ray diffraction studies on scheelite structured ErLiF{sub 4} show that it undergoes two phase transitions, at ~11.5 and ~15.5 GPa to lower symmetry monoclinic phases, before becoming (irreversibly) amorphous at ~28 GPa. The first high pressure phase transformation to the fergusonite structure (space group I2/a) is found to be of thermodynamically second order. The second high pressure phase could be fitted to the P2/c space group, but detailed analysis rules out the wolframite structure (P2/c space group), common to many scheelite compounds under high pressures. We also suggest that despite the ionic character of the LiF{sub 4} tetrahedra, the compressibility of LnLiF{sub 4} (Ln=Eu–Lu) kind of scheelites is more affected by the LnF{sub 8} dodecahedra than the LiF{sub 4} tetrahedra. - Graphical abstract: Volume per formula unit of the scheelite and high pressure phases of ErLiF{sub 4} as a function of pressure. - Highlights: • ErLiF{sub 4} transforms to fergusonite and P2/c phase at high pressure. • Polyhedra of LnF{sub 8} affects compressibility of LnLiF{sub 4} (Ln=Eu–Lu) more than LiF{sub 4}. • Amorphization pressure varies inversely in LnLiF{sub 4} with ionic size of Ln cation. • In ErLiF{sub 4}a/c ratio reduces with pressure in contrast to reported increase in YLiF{sub 4}.

  19. High-pressure Al-rich hexagonal phases-What are their kin?

    DEFF Research Database (Denmark)

    Makovicky, Emil; Olsen, Lars Arnskov

    2008-01-01

    The hexagonal Al-rich high-pressure phases are members of a structural family with the same type of framework composed of double-ribbons of edge-sharing octahedra, but variably occupied trigonal and hexagonal channels. This family includes jaffeite, fluoborite, yeremeyevite, painite, and synthetic...

  20. Phase field simulations of plastic strain-induced phase transformations under high pressure and large shear

    Science.gov (United States)

    Javanbakht, Mahdi; Levitas, Valery I.

    2016-12-01

    Pressure and shear strain-induced phase transformations (PTs) in a nanograined bicrystal at the evolving dislocations pile-up have been studied utilizing a phase field approach (PFA). The complete system of PFA equations for coupled martensitic PT, dislocation evolution, and mechanics at large strains is presented and solved using the finite element method (FEM). The nucleation pressure for the high-pressure phase (HPP) under hydrostatic conditions near a single dislocation was determined to be 15.9 GPa. Under shear, a dislocation pile-up that appears in the left grain creates strong stress concentration near its tip and significantly increases the local thermodynamic driving force for PT, which causes nucleation of HPP even at zero pressure. At pressures of 1.59 and 5 GPa and shear, a major part of a grain transforms to HPP. When dislocations are considered in the transforming grain as well, they relax stresses and lead to a slightly smaller stationary HPP region than without dislocations. However, they strongly suppress nucleation of HPP and require larger shear. Unexpectedly, the stationary HPP morphology is governed by the simplest thermodynamic equilibrium conditions, which do not contain contributions from plasticity and surface energy. These equilibrium conditions are fulfilled either for the majority of points of phase interfaces or (approximately) in terms of stresses averaged over the HPP region or for the entire grain, despite the strong heterogeneity of stress fields. The major part of the driving force for PT in the stationary state is due to deviatoric stresses rather than pressure. While the least number of dislocations in a pile-up to nucleate HPP linearly decreases with increasing applied pressure, the least corresponding shear strain depends on pressure nonmonotonously. Surprisingly, the ratio of kinetic coefficients for PT and dislocations affect the stationary solution and the nanostructure. Consequently, there are multiple stationary solutions

  1. High-pressure Raman scattering of CaWO₄ up to 46.3 GPa: evidence of a new high-pressure phase.

    Science.gov (United States)

    Botella, Pablo; Lacomba-Perales, Raúl; Errandonea, Daniel; Polian, Alain; Rodríguez-Hernández, Placida; Muñoz, Alfonso

    2014-09-15

    The high-pressure behavior of CaWO4 was analyzed at room temperature by Raman spectroscopy. Pressure was generated using a diamond-anvil cell and Ne as pressure-transmitting medium. The pressure range of previous studies has been extended from 23.4 to 46.3 GPa. The experiments reveal the existence of two reversible phase transitions. The first one occurs from the tetragonal scheelite structure to the monoclinic fergusonite structure and is observed at 10 GPa. The onset of a previously unknown second transition is found at 33.4 GPa. The two high-pressure phases coexist up to 39.4 GPa. The Raman spectra measured for the low-pressure phase and the first high-pressure phase are consistent with previous studies in the pressure range where comparison is possible. The pressure dependence of all the Raman-active modes is reported for different phases. We also report total-energy and lattice-dynamics calculations, which determine the occurrence of two phase transitions in the pressure range covered by the experiments. The first transition is in full agreement with experiments (scheelite-to-fergusonite). According to calculations, the second-highest pressure phase has an orthorhombic structure (space group Cmca). Details of this structure, its Raman modes, and its electronic band structure are given. The reliability of the reported results is supported by the consistency between the theoretical and experimental values obtained for transition pressures, phonon frequencies, and phonon pressure coefficients.

  2. Phase equilibria in fluid mixtures at high pressures: The He-CH4 system

    Science.gov (United States)

    Streett, W. B.; Erickson, A. L.; Hill, J. L. E.

    1972-01-01

    An experimental study of phase equilibria in the He-CH4 system was carried out over the temperature range 95 to 290 K and at pressures to 10,000 atm. The experimental results consist of equilibrium phase composition for twenty-eight isotherms in the region of coexistence of two fluid phases, together with the pressure-temperature trace of the three-phase boundary at which a CH4-rich solid phase is in equilibrium with the two fluid phases. The system exhibits a fluid-fluid phase separation which persists to temperatures and pressures beyond the range of this experiment. These results, together with those recently obtained for other binary systems, provide information about the form of phase diagrams for binary gas mixtures in the region of pressure induced phase transitions at high pressures. These findings are relevant to problems of deep atmosphere and interior structures in the outer planets.

  3. Phase Stability of Epsilon and Gamma Hniw (CL-20) at High-Pressure and Temperature

    Science.gov (United States)

    Gump, Jared C.; Stoltz, Chad A.; Peiris, Suhithi M.

    2007-12-01

    Hexanitrohexaazaisowurtzitane (CL-20) is one of the few ingredients developed since World War II to be considered for transition to military use. Five polymorphs have been identified for CL-20 by FTIR measurements (α, β, γ, ɛ, ζ). As CL-20 is transitioned into munitions it will become necessary to predict its response under conditions of detonation, for performance evaluation. Such predictive modeling requires a phase diagram and basic thermodynamic properties of the various phases at high pressure and temperature. Therefore, the epsilon and gamma phases of CL-20 at static high-pressure and temperature were investigated using synchrotron angle-dispersive x-ray diffraction experiments. The samples were compressed and heated using diamond anvil cells (DAC). Pressures and temperatures achieved were around 5 GPa and 240 °C, respectively. The epsilon phase was stable to 6.3 GPa at ambient temperature. When heated at ambient pressure the epsilon phase was sustained to a temperature of 120 °C then underwent a transition to the gamma phase above 125 °C and then thermal decomposition occurred above 150 °C. Upon compression, the gamma phase underwent a phase transition at both ambient temperature and 140 °C. Pressure—volume data for the epsilon and gamma phase at ambient temperature and the epsilon phase at 75 °C were fit to the Birch-Murnaghan formalism to obtain isothermal equations of state.

  4. High-pressure phases in SnO2 to 117 GPa

    Science.gov (United States)

    Shieh, Sean R.; Kubo, Atsushi; Duffy, Thomas S.; Prakapenka, Vitali B.; Shen, Guoyin

    2006-01-01

    X-ray diffraction of SnO2 (cassiterite) at high pressures and temperatures demonstrates the existence of four phase transitions to 117 GPa. The observed sequence of phases for SnO2 is rutile-type (P42/mnm)→CaCl2-type(Pnnm)→pyrite-type(Pa3¯)→ZrO2 orthorhombic phase I (Pbca)→cotunnite-type(Pnam) . Our observations of the first three phases are generally in agreement with earlier studies. The orthorhombic phase I and cotunnite-type structure (orthorhombic phase II) were observed in SnO2 for the first time. The Pbca phase is found at 50-74 GPa during room-temperature compression. The cotunnite-type structure was synthesized when SnO2 was compressed to 74 GPa and heated at 1200 K. The cotunnite-type form was observed during compression between 54-117 GPa with additional laser heating carried out at 91 and 111 GPa. Fitting the pressure-volume data for the high-pressure phases to the second-order Birch-Murnaghan equation of state yields a bulk modulus of 259(26) GPa for the Pbca phase and 417(7) GPa for the cotunnite-type phase.

  5. 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.

  6. The Phase Transition of Eu2O3 under High Pressures

    Institute of Scientific and Technical Information of China (English)

    JIANG Sheng; BAI Li-Gang; LIU Jing; XIAO Wan-Sheng; LI Xiao-Dong; LI Yan-Chun; TANG Ling-Yun; ZHANG Yu-Feng; ZHANG De-Chun; ZHENG Li-Rong

    2009-01-01

    Pressure-induced phase transition of cubic Eu2Oa is studied by angle-dispersive x-ray diffraction (ADXD) up to 42.3 GPa at room temperature. A structural transformation from a cubic phase to a hexagonal phase is observed,which starts at 5.0 GPa and finishes at about 13.1 GPa. The phase transition leads to a volume collapse of 9.0% at 8.6 GPa. The hexagonal phase of Eu2O3 maintains stable up to the highest experiment pressure. After release of pressure, the high-pressure phase transforms to a monoclinic phase. The pressure-volume data are fitted with the Birch-Murnaghan equation of state. The bulk moduli obtained upon compression from the fitting are 145(2) GPa and 151(6) GPa for the cubic and hexagonal phases, respectively, when their first pressure derivatives are fixed at 4.

  7. Phase transition studies of the exsoluted ilmenite-hematite at high pressure and temperature conditions

    Science.gov (United States)

    Kim, Y.; Secco, R.; Hwang, G.; Bao, X.; Ming, L.

    2011-12-01

    Ilmenite minerals found in Switzerland Alpe Arami peridotite massif indicate that these precipitates are metastable phases converted from the single perovskite phase during the ascending process in the mantle. After this work, lots of subsequent high pressure-temperature experiments on ilmenite itself and its solid solution phases were performed to check the phase boundary from the starting phase to perovskite structure. This study also aims to identify the phase transition sequence(s) of the exsoluted ilmenite-hematite specimen where its locality is the Allard Lake area, Quebac, Canada, under high pressure and high temperature conditions. Bulky ore sample consists of 76.2% ilmenite and 23.8% hematite in volume. Chemistry of ilmenite is Fe1.02Mg0.13Ti0.92O3 and that of hematite, Fe2O3. Lattice parameters of ilmenite are a=5.08287(2)Å, c=14.0511(1)Å, and those of hematite a=5.04378(4)Å, c=13.7757(2)Å. Walker-type large volume multi anvil cell was employed for high pressure and high temperature experiment up to 14GPa and 2400K, respectively. Recovered samples after high pressure-temperature treatment were subjected to identify the product phase(s) by the general area detector x-ray diffraction method with conventional x-radiation as well as the x-ray micro-diffraction technique using synchrotron radiation. Phase transition sequences observed are the followings: starting exsoluted ilmenite-hematite phase transforms to the single phase of perovskite, then this perovskite phase disproportionate into various kind of oxides. Phase boundaries to perovskite, then to oxides were determined to be P(GPa)=31.8 - 0.0178T(K), and P(GPa)=23.8 - 0.0072T(K), respectively. Present result is different from the previous reports of Syono et al. (1980)(i.e., P(GPa)=25.2 - 0.01T(K)) and Ming et al. (2006)(i.e., P(GPa)=16.0 - 0.0012T(K)). Based on the present results applied to the Alpe Arami peridotite massif, source region would be much shallower part at the upper mantle(i.e., 240km

  8. High-pressure fluid-phase equilibria: Experimental methods and systems investigated (2005-2008)

    DEFF Research Database (Denmark)

    Fonseca, José; Dohrn, Ralf; Peper, Stephanie

    2011-01-01

    A review of systems is given, for which experimental high-pressure phase-equilibrium data were published in the period between 2005 and 2008, continuing a series of reviews. To find candidates for articles that are of interest for this survey a three-stage search strategy was used including...... a systematic search of the contents of the 17 most important journals of the field. Experimental methods for the investigation of high-pressure phase equilibria were classified, described and illustrated using examples from articles of the period between 2005 and 2008. For the systems investigated......, the reference, the temperature and pressure range of the data, and the experimental method used for the measurements is given in 54 tables. Vapor–liquid equilibria, liquid–liquid equilibria, vapor–liquid–liquid equilibria, solid–liquid equilibria, solid–vapor equilibria, solid–vapor–liquid equilibria, critical...

  9. High-pressure high-temperature phase diagram of organic crystal paracetamol

    Science.gov (United States)

    Smith, Spencer J.; Montgomery, Jeffrey M.; Vohra, Yogesh K.

    2016-01-01

    High-pressure high-temperature (HPHT) Raman spectroscopy studies have been performed on the organic crystal paracetamol in a diamond anvil cell utilizing boron-doped heating diamond anvil. Isobaric measurements were conducted at pressures up to 8.5 GPa and temperature up to 520 K in five different experiments. Solid state phase transitions from monoclinic Form I  →  orthorhombic Form II were observed at various pressures and temperatures as well as transitions from Form II  →  unknown Form IV. The melting temperature for paracetamol was observed to increase with increasing pressures to 8.5 GPa. This new data is combined with previous ambient temperature high-pressure Raman and x-ray diffraction data to create the first HPHT phase diagram of paracetamol.

  10. Role of relativity in high-pressure phase transitions of thallium.

    Science.gov (United States)

    Kotmool, Komsilp; Chakraborty, Sudip; Bovornratanaraks, Thiti; Ahuja, Rajeev

    2017-02-20

    We demonstrate the relativistic effects in high-pressure phase transitions of heavy element thallium. The known first phase transition from h.c.p. to f.c.c. is initially investigated by various relativistic levels and exchange-correlation functionals as implemented in FPLO method, as well as scalar relativistic scheme within PAW formalism. The electronic structure calculations are interpreted from the perspective of energetic stability and electronic density of states. The full relativistic scheme (FR) within L(S)DA performs to be the scheme that resembles mostly with experimental results with a transition pressure of 3 GPa. The s-p hybridization and the valence-core overlapping of 6s and 5d states are the primary reasons behind the f.c.c. phase occurrence. A recent proposed phase, i.e., a body-centered tetragonal (b.c.t.) phase, is confirmed with a small distortion from the f.c.c. phase. We have also predicted a reversible b.c.t. → f.c.c. phase transition at 800 GPa. This finding has been suggested that almost all the III-A elements (Ga, In and Tl) exhibit the b.c.t. → f.c.c. phase transition at extremely high pressure.

  11. Phase transition and elastic properties of zinc sulfide under high pressure from first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Wei [Hubei Univ. of Education, Wuhan (China). Dept. of Physics and Electronics; Chinese Academy of Engineering Physics, Mianyang (China). Inst. of Fluid Physics; Song, Jin-Fan; Wang, Ping; Lu, Cheng; Lu, Zhi-Wen [Nanyang Normal Univ. (China). Dept. of Physics; Tan, Xiao-Ming [Ludong Univ., Yantai (China). Dept. of Physics

    2011-10-15

    A theoretical investigation on structural and elastic properties of zinc sulfide semiconductor under high pressure is performed by employing the first-principles method based on the density functional theory. The calculated results show that the transition pressure P{sub t} for the structural phase transition from the B3 structure to the B1 structure is 17.04 GPa. The calculated values are generally speaking in good agreement with experiments and with similar theoretical calculations. (orig.)

  12. Phase equilibria in molecular hydrogen-helium mixtures at high pressures

    Science.gov (United States)

    Streett, W. B.

    1973-01-01

    Experiments on phase behavior in hydrogen-helium mixtures have been carried out at pressures up to 9.3 kilobars, at temperatures from 26 to 100 K. Two distinct fluid phases are shown to exist at supercritical temperatures and high pressures. Both the trend of the experimental results and an analysis based on the van der Waals theory of mixtures suggest that this fluid-fluid phase separation persists at temperatures and pressures beyond the range of these experiments, perhaps even to the limits of stability of the molecular phases. The results confirm earlier predictions concerning the form of the hydrogen-helium phase diagram in the region of pressure-induced solidification of the molecular phases at supercritical temperatures. The implications of this phase diagram for planetary interiors are discussed.

  13. Structural stability and phase transition of Bi 2 Te 3 under high pressure and low temperature

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, J. L.; Zhang, S. J.; Zhu, J. L.; Liu, Q. Q.; Wang, X. C.; Jin, C. Q.; Yu, J. C.

    2017-09-01

    Structural stability and phase transition of topological insulator Bi2Te3 were studied via angle-dispersive synchrotron radiation X-ray diffraction under high pressure and low temperature condition. The results manifest that the R-3m phase (phase I) is stable at 8 K over the pressure range up to 10 GPa and phase transition occurs between 8 K and 45 K at 8 GPa. According to the Birch-Murnaghan equation of state, the bulk modulus at ambient pressure B0 was estimated to be 45 ± 3 GPa with the assumption of B0' = 4. The structural robustness of phase I at 8 K suggests that the superconductivity below 10 GPa is related to phase I. Topological properties of superconducting Bi2Te3 phase under pressure were discussed.

  14. High-Pressure High-Temperature Phase Diagram of the Organic Crystal Paracetamol

    Science.gov (United States)

    Smith, Spencer; Montgomery, Jeffrey; Vohra, Yogesh

    High-pressure high-temperature (HPHT) Raman spectroscopy studies have been performed on the organic crystal paracetamol in a diamond anvil cell utilizing boron-doped diamond as heating anvil. The HPHT data obtained from boron-doped diamond heater is cross-checked with data obtained using a standard block heater diamond anvil cell. Isobaric measurements were conducted at pressures up to 8.5 GPa and temperature up to 520 K in a number of different experiments. Solid state phase transitions from monoclinic Form I --> orthorhombic Form II were observed at various pressures and temperatures as well as transitions from Form II --> unknown Form IV. The melting temperature for paracetamol was observed to increase with increasing pressures to 8.5 GPa. Our previous angle dispersive x-ray diffraction studies at the Advanced Photon Source has confirmed the existence of two unknown crystal structures Form IV and Form V of paracetamol at high pressure and ambient temperature. The phase transformation from Form II to Form IV occurs at ~8.5 GPa and from Form IV to Form V occurs at ~11 GPa at ambient temperature. Our new data is combined with the previous ambient temperature high-pressure Raman and X- ray diffraction data to create the first HPHT phase diagram of paracetamol. Doe-NNSA Carnegie DOE Alliance Center (CDAC) under Grant Number DE-NA0002006.

  15. Phase transformation of Ho[subscript 2]O[subscript 3] at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Sheng; Liu, Jing; Li, Xiaodong; Bai, Ligang; Xiao, Wansheng; Zhang, Yufeng; Lin, Chuanlong; Li, Yanchun; Tang, Lingyun (Chinese Aca. Sci.)

    2012-01-20

    The structural stability of cubic Ho{sub 2}O{sub 3} under high pressure has been investigated by angle-dispersive x-ray diffraction (ADXD) in a diamond anvil cell up to 63.0 GPa at room temperature. The diffraction data reveal two structural transformations on compression. The structural transformation from a cubic to a monoclinic structure starts at 8.9 GPa and is complete at 16.3 GPa with an {approx}8.1% volume collapse. A hexagonal phase begins to appear at {approx}14.8 GPa and becomes dominant at 26.4 GPa. This high-pressure hexagonal phase with a small amount of retained monoclinic phase is stable up to the highest pressure of 63.0 GPa in this study. After release of pressure, the hexagonal phase transforms to a monoclinic structure. A third-order Birch-Murnaghan fit yields zero pressure bulk moduli (B{sub 0}) of 206(3), 200(7) and 204(19) GPa and their pressure derivatives (B'{sub 0}) of 4.8(4), 2.1(4), 3.8(5) for the cubic, monoclinic and hexagonal phases, respectively. Comparing with other rare-earth sesquioxides, it is suggested that the transition pressure from cubic to monoclinic phase, as well as the bulk modulus of the cubic phase, increases with the decreasing of the cation radius of rare-earth sesquioxides.

  16. Structural phase transitions in Bi2Se3 under high pressure

    Science.gov (United States)

    Yu, Zhenhai; Wang, Lin; Hu, Qingyang; Zhao, Jinggeng; Yan, Shuai; Yang, Ke; Sinogeikin, Stanislav; Gu, Genda; Mao, Ho-Kwang

    2015-11-01

    Raman spectroscopy and angle dispersive X-ray diffraction (XRD) experiments of bismuth selenide (Bi2Se3) have been carried out to pressures of 35.6 and 81.2 GPa, respectively, to explore its pressure-induced phase transformation. The experiments indicate that a progressive structural evolution occurs from an ambient rhombohedra phase (Space group (SG): R-3m) to monoclinic phase (SG: C2/m) and eventually to a high pressure body-centered tetragonal phase (SG: I4/mmm). Evidenced by our XRD data up to 81.2 GPa, the Bi2Se3 crystallizes into body-centered tetragonal structures rather than the recently reported disordered body-centered cubic (BCC) phase. Furthermore, first principles theoretical calculations favor the viewpoint that the I4/mmm phase Bi2Se3 can be stabilized under high pressure (>30 GPa). Remarkably, the Raman spectra of Bi2Se3 from this work (two independent runs) are still Raman active up to ~35 GPa. It is worthy to note that the disordered BCC phase at 27.8 GPa is not observed here. The remarkable difference in atomic radii of Bi and Se in Bi2Se3 may explain why Bi2Se3 shows different structural behavior than isocompounds Bi2Te3 and Sb2Te3.

  17. A new high-pressure phase transition in natural Fe-bearing orthoenstatite

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Jin S.; Dera, Przemyslaw; Bass, Jay D. (UC); (UIUC)

    2016-07-29

    Single-crystal X-ray structure refinements have been carried out on natural Fe-bearing orthoenstatite (OEN) at pressures up to 14.53 GPa. We report a new high-pressure phase transition from OEN to a monoclinic phase (HPCEN2) with space group P2{sub 1}/c, with a density change of {approx}1.9(3)%. The HPCEN2 phase is crystallographically different from low-pressure clinoenstatite (LPCEN), which also has P2{sub 1}/c symmetry. Upon release of pressure HPCEN2 reverts to OEN, and the transition pressure is bracketed between 9.96 and 14.26 GPa at room temperature. We find no evidence for a C2/c phase at high pressure. The lattice constants for the new phase at 14.26 GPa are a = 17.87(2), b = 8.526(9), c = 4.9485(10) {angstrom}, {beta} = 92.88(4){sup o} [{rho} = 3.658(9) g/cm{sup 3}]. Refinement of the new structure indicates rotation of tetrahedral chain as the key characteristic of this transition. This experiment points to the possibility of OEN and HPCEN2 as the stable phases in Earth's upper mantle.

  18. High-pressure phase transition and properties of spinel ZnMn2O4

    DEFF Research Database (Denmark)

    Åbrink, S.; Waskowska, A.; Gerward, Leif

    1999-01-01

    X-ray photoelectron spectroscopy, magnetic measurements, and a single-crystal x-ray structure determination at normal pressure have shown that Jahn-Teller active manganese ions in ZnMn2O4 are present in one valence state (III) on the octahedral sites of the spinel structure. The high-pressure beh...... of the Mn3+ ions is moved to the d(x2-y2) level, which is revealed as an abrupt fall of observed magnitude of the distortion of the bulk crystal above P-c. [S0163-1829(99)08341-1].......X-ray photoelectron spectroscopy, magnetic measurements, and a single-crystal x-ray structure determination at normal pressure have shown that Jahn-Teller active manganese ions in ZnMn2O4 are present in one valence state (III) on the octahedral sites of the spinel structure. The high......-pressure behavior of ZnMn2O4 was investigated up to 52 GPa using the energy-dispersive x-ray diffraction technique and synchrotron radiation. The structural first-order phase transition from the body-centered to primitive-tetragonal cell takes place at P-c = 23 GPa. The high-pressure phase is metastable down...

  19. Phase stability and structural distortion of NiO under high pressure

    Institute of Scientific and Technical Information of China (English)

    ZHANG Wei-bing; HU Yu-lin; TANG Bi-yu

    2006-01-01

    The phase stability and structural distortion of NiO under high pressure were investigated using first-principles calculations based on density-functional theory. Different forms of exchange-correlation functional including LDA,GGA and GGA+U were used in the present calculations. All of the three methods predict NiO to be AFM II ordering with the cell slightly compressed along [111] direction and also indicate that there is no structural phase transition of NiO under pressure up to 140 GPa,which are in agreement with the experiment. However,both LDA and GGA incorrectly predict the structural distortion under pressure especially above 60 GPa. Only when strong correlations are included in form of GGA+U,structural distortion under high pressure can qualitatively agree with the experiment. The related mechanism was also analyzed and discussed. These results suggest that the strong electronic correlations still play a very important role in the properties of NiO under high pressure.

  20. Computation of Space Shuttle high-pressure cryogenic turbopump ball bearing two-phase coolant flow

    Science.gov (United States)

    Chen, Yen-Sen

    1990-01-01

    A homogeneous two-phase fluid flow model, implemented in a three-dimensional Navier-Stokes solver using computational fluid dynamics methodology is described. The application of the model to the analysis of the pump-end bearing coolant flow of the high-pressure oxygen turbopump of the Space Shuttle main engine is studied. Results indicate large boiling zones and hot spots near the ball/race contact points. The extent of the phase change of the liquid oxygen coolant flow due to the frictional and viscous heat fluxes near the contact areas has been investigated for the given inlet conditions of the coolant.

  1. Phase Transition and EOS of Cinnabar (α-HgS) at High Pressure and High Temperature

    Institute of Scientific and Technical Information of China (English)

    FAN Da-Wei; ZHOU Wen-Ge; LIU Cong-Qiang; WAN Fang; XING Yin-Suo; LIU Jing; LI Yan-Chun; XIE Hong-Sen

    2009-01-01

    @@ Phase relations and equation of state (EOS) of natural cinnabar (α-HgS) are investigated by high-pressure and high-temperature synchrotron x-ray powder diffraction. The unambiguous cinnabar-rocksalt structure phase boundaries are determined to be Plower(Gpa)=15.54-0.014T(℃) and Pupper(Gpa)= 23.84 - 0.014T(℃) at 300--623K. With K' axed at 4, we obtain K0 = 37(4) Gpa, ( K/ T)p=-0.025(2) GPaK-1, and α0= 3.79(20)× 10-5 K-1 for the cinnabar phase of α-HgS. The ( K/ T)p and α0 of cinnabar phase are obtained for the first time. A nearly isotropic compression of cinnabar phase is observed by linear regressions.

  2. High-pressure sapphire cell for phase equilibria measurements of CO2/organic/water systems.

    Science.gov (United States)

    Pollet, Pamela; Ethier, Amy L; Senter, James C; Eckert, Charles A; Liotta, Charles L

    2014-01-24

    The high pressure sapphire cell apparatus was constructed to visually determine the composition of multiphase systems without physical sampling. Specifically, the sapphire cell enables visual data collection from multiple loadings to solve a set of material balances to precisely determine phase composition. Ternary phase diagrams can then be established to determine the proportion of each component in each phase at a given condition. In principle, any ternary system can be studied although ternary systems (gas-liquid-liquid) are the specific examples discussed herein. For instance, the ternary THF-Water-CO2 system was studied at 25 and 40 °C and is described herein. Of key importance, this technique does not require sampling. Circumventing the possible disturbance of the system equilibrium upon sampling, inherent measurement errors, and technical difficulties of physically sampling under pressure is a significant benefit of this technique. Perhaps as important, the sapphire cell also enables the direct visual observation of the phase behavior. In fact, as the CO2 pressure is increased, the homogeneous THF-Water solution phase splits at about 2 MPa. With this technique, it was possible to easily and clearly observe the cloud point and determine the composition of the newly formed phases as a function of pressure. The data acquired with the sapphire cell technique can be used for many applications. In our case, we measured swelling and composition for tunable solvents, like gas-expanded liquids, gas-expanded ionic liquids and Organic Aqueous Tunable Systems (OATS)(1-4). For the latest system, OATS, the high-pressure sapphire cell enabled the study of (1) phase behavior as a function of pressure and temperature, (2) composition of each phase (gas-liquid-liquid) as a function of pressure and temperature and (3) catalyst partitioning in the two liquid phases as a function of pressure and composition. Finally, the sapphire cell is an especially effective tool to gather

  3. High-pressure structural phase transitions in chromium-doped BaFe2As2

    Energy Technology Data Exchange (ETDEWEB)

    Uhoya, Walter [University of Alabama, Birmingham; Brill, Joseph W. [University of Kentucky; Montgomery, Jeffrey M [University of Alabama, Birmingham; Samudrala, G K [University of Alabama, Birmingham; Tsoi, Georgiy [University of Alabama, Birmingham; Vohra, Y. K. [University of Alabama, Birmingham; Weir, S. T. [Lawrence Livermore National Laboratory (LLNL); Safa-Sefat, Athena [ORNL

    2012-01-01

    We report on the results from high pressure x-ray powder diffraction and electrical resistance measurements for hole doped BaFe{sub 2-x}Cr{sub x}As{sub 2} (x = 0, 0.05, 0.15, 0.4, 0.61) up to 81 GPa and down to 10 K using a synchrotron source and diamond anvil cell (DAC). At ambient temperature, an isostructural phase transition from a tetragonal (T) phase (I4/mmm) to a collapsed tetragonal (CT) phase is observed at 17 GPa. This transition is found to be dependent on ambient pressure unit cell volume and is slightly shifted to higher pressure upon increase in the Cr-doping. Unlike BaFe{sub 2}As{sub 2} which superconduct under high pressure, we have not detected any evidence of pressure induced superconductivity in chromium doped samples in the pressure and temperature range of this study. The measured equation of state parameters are presented for both the tetragonal and collapsed tetragonal phases for x = 0.05, 0.15, 0.40 and 0.61.

  4. Phase equilibrium data and thermodynamic modelling of the system (propane + DMF + methanol) at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Charin, Rafael M. [Department of Chemical Engineering, Federal University of Parana (UFPR), Polytechnic Center (DTQ/ST/UFPR), Jardim das Americas, Curitiba 82530-990, PR (Brazil); Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim 99700-000, RS (Brazil); Corazza, Marcos L.; Ndiaye, Papa M. [Department of Chemical Engineering, Federal University of Parana (UFPR), Polytechnic Center (DTQ/ST/UFPR), Jardim das Americas, Curitiba 82530-990, PR (Brazil); Rigo, Aline A.; Mazutti, Marcio A. [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim 99700-000, RS (Brazil); Vladimir Oliveira, J., E-mail: vladimir@uricer.edu.b [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim 99700-000, RS (Brazil)

    2011-03-15

    Reported in this work are phase equilibrium data at high pressures for the binary and ternary systems formed by {l_brace}propane + N,N-dimethylformamide (DMF) + methanol{r_brace}. Phase equilibrium measurements were performed in a high-pressure, variable-volume view cell, following the static synthetic method for obtaining the experimental bubble and dew points transition data over the temperature range of (363 to 393) K, pressures up to 11.5 MPa and overall mole fraction of the lighter component varying from 0.1 to 0.995. For the systems investigated, vapour-liquid (VLE), liquid-liquid (LLE) and vapour-liquid-liquid (VLLE) phase transitions were visually recorded. Results show that the systems investigated present UCST (upper critical solution temperature) phase transition curves with an UCEP (upper critical end point) at a temperature higher than the propane critical temperature. The experimental data were modelled using the Peng-Robinson equation of state with the Wong-Sandler and the classical quadratic mixing rules, affording a satisfactory representation of the experimental data.

  5. High pressure-induced distortion in face-centered cubic phase of thallium

    Science.gov (United States)

    Kotmool, Komsilp; Li, Bing; Chakraborty, Sudip; Bovornratanaraks, Thiti; Luo, Wei; Mao, Ho-kwang; Ahuja, Rajeev

    2016-10-01

    The complex and unusual high-pressure phase transition of III-A (i.e. Al, Ga, and In) metals have been investigated in the last several decades because of their interesting periodic table position between the elements having metallic and covalent bonding. Our present first principles-based electronic structure calculations and experimental investigation have revealed the unusual distortion in face-centered cubic (f.c.c.) phase of the heavy element thallium (Tl) induced by the high pressure. We have predicted body-centered tetragonal (b.c.t) phase at 83 GPa using an evolutionary algorithm coupled with ab initio calculations, and this prediction has been confirmed with a slightly distorted parameter (2 × a - c)/c lowered by 1% using an angle-dispersive X-ray diffraction technique. The density functional theory (DFT)-based calculations suggest that s-p mixing states and the valence-core overlapping of 6s and 5d states play the most important roles for the phase transitions along the pathway h.c.p→b.c.t.

  6. High-pressure Phase Equilibria for Binary Ethanol System Containing Supercritical CO2

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    High-pressure phase behavior of supercritical (SC) CO2+ethanol system was investigated at 333.2 K, 348.2 K, 353.2 K, 368.2 K, 413.2 K and 453.2 K and pressure from 2.0 MPa to 14.3 MPa. The measurement was carried out in a cylindrical autoclave with a moveable piston and a window for adjustment and observation of phase equilibria at given T and p. The samples were taken from two coexisting phases and were analyzed to obtain their compositions. It is shown that the solubility of SC CO2 in ethanol increases drastically with pressures at the given temperature, but the content of ethanol in CO2-rich phase increase faintly.

  7. High-pressure Phase Equilibria for Binary Ethanol System Containing Supercriticai CO2

    Institute of Scientific and Technical Information of China (English)

    朱虎刚; 田宜灵; 陈丽; 秦颖; 冯季军

    2001-01-01

    High-pressure phase behavior of supercritical (SC) CO2+ethanol system was investigated at 333.2 K,348.2K, 353.2K, 368.2K, 413.2K and 453.2K and pressure from 2.0MPa to 14.3MPa. The measurement was carried out in a cylindrical autoclave with a moveable piston and a window for adjustment and observation of phase equilibria at given T and p. The samples were taken from two coexisting phases and were analyzed to obtain their compositions. It is shown that the solubility of SC CO2 in ethanol increases drastically with pressures at the given temperature, but the content of ethanol in CO2-rich phase increase faintly.

  8. On the high-pressure phase stability and elastic properties of β-titanium alloys

    Science.gov (United States)

    Smith, D.; Joris, O. P. J.; Sankaran, A.; Weekes, H. E.; Bull, D. J.; Prior, T. J.; Dye, D.; Errandonea, D.; Proctor, J. E.

    2017-04-01

    We have studied the compressibility and stability of different β-titanium alloys at high pressure, including binary Ti-Mo, Ti-24Nb-4Zr-8Sn (Ti2448) and Ti-36Nb-2Ta-0.3O (gum metal). We observed stability of the β phase in these alloys to 40 GPa, well into the ω phase region in the P-T diagram of pure titanium. Gum metal was pressurised above 70 GPa and forms a phase with a crystal structure similar to the η phase of pure Ti. The bulk moduli determined for the different alloys range from 97  ±  3 GPa (Ti2448) to 124  ±  6 GPa (Ti-16.8Mo-0.13O).

  9. Phase transition and superconductivity of SrFe2As2 under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Uhoya, Walter [University of Alabama, Birmingham; Montgomery, Jeffrey M [University of Alabama, Birmingham; Tsoi, Georgiy [University of Alabama, Birmingham; Vohra, Yogesh [University of Alabama, Birmingham; McGuire, Michael A [ORNL; Sefat, A. S. [Oak Ridge National Laboratory (ORNL); Sales, Brian C [ORNL; Weir, S. T. [Lawrence Livermore National Laboratory (LLNL)

    2011-01-01

    High pressure x-ray diffraction and electrical resistance measurements have been carried out on SrFe{sub 2}As{sub 2} to a pressure of 23 GPa and temperature of 10 K using a synchrotron source and designer diamond anvils. At ambient temperature, a phase transition from the tetragonal phase to a collapsed tetragonal (CT) phase is observed at 10 GPa under non-hydrostatic conditions. The experimental relation that T-CT transition pressure for 122 Fe-based superconductors is dependent on ambient pressure volume is affirmed. The superconducting transition temperature is observed at 32 K at 1.3 GPa and decreases rapidly with a further increase of pressure in the region where the T-CT transition occurs. Our results suggest that T{sub C} falls below 10 K in the pressure range of 10-18 GPa where the CT phase is expected to be stable.

  10. Nuclear quantum and electronic exchange-correlation effects on the high pressure phase diagram of lithium

    Science.gov (United States)

    Clay, Raymond; Morales, Miguel; Bonev, Stanimir

    Lithium at ambient conditions is the simplest alkali metal and exhibits textbook nearly-free electron character. However, increased core/valence electron overlap under compression leads to surprisingly complex behavior. Dense lithium is known to posses a maximum in the melting line, a metal to semiconductor phase transition around 80GPa, reemergent metallicity around 120GPa, and low coordination solid and liquid phases. In addition to its complex electronic structure at high pressure, the atomic mass of lithium is low enough that nuclear quantum effects could have a nontrivial impact on its phase diagram. Through a combination of density functional theory based path-integral and classical molecular dynamics simulations, we have investigated the impact of both nuclear quantum effects and anharmonicity on the melting line and solid phase boundaries. Additionally, we have determined the robustness of previously predicted tetrahedral clustering in the dense liquid to the inclusion of nuclear quantum effects and approximate treatment of electronic exchange-correlation effects.

  11. Synthesis and equation of state of high pressure phase of chromium-bearing spinel

    Science.gov (United States)

    Shieh, S. R.; Khan, T.; Prescher, C.; Prakapenka, V.; MI, Z.

    2015-12-01

    Chromium-bearing spinel (Mg,Fe)Cr2O4 can be found in the Earth's crust, upper mantle, and even in meteorites. Mantle derived chromium-bearing spinel suggests that its high pressure phase may be existing at deep mantle but however its high pressure elastic property is not well understood yet. In situ synchrotron X-ray diffraction studies of magnesiochromite and chromite using the laser-heated diamond anvil cell were performed at GSECARS, Advanced Photon Source, to explore their high pressure phases and elastic property. Our results on magnesiochromite showed dissociation of MgCr2O4 to Cr2O3+MgO at ~15 GPa and to modified Ludwigite (mLd)-type Mg2Cr2O5+Cr2O3 below and above ~1500 K, respectively. At above 20 GPa, only a single phase CaTi2O4-type structure of MgCr2O4 was observed at 1400-2000 K. Pressure-volume data of CaTi2O4 type structure of MgCr2O4 fitted to Birch-Murnaghan equation of state yield zero-pressure volume (V0) = 264.4(8) Å3, bulk modulus (K0) = 185.4(4) GPa, and pressure derivative (K0') = 4; and mLd-type Mg2Cr2O5 yields: V0 = 338.9(8) Å3, K0 = 186.5(6) GPa, K0' = 4. For CaTi2O4 type structure of natural chromite, our fitted P-V data show V0 = 261(1) Å3, K0 = 175.4(2) GPa, and K0' = 4.

  12. High-pressure fluid-phase equilibria: Experimental methods and systems investigated (2000-2004)

    DEFF Research Database (Denmark)

    Dohrn, Ralf; Peper, Stephanie; Fonseca, José

    2010-01-01

    , and the experimental method used for the measurements are given in 54 tables. Most of experimental data in the literature have been given for binary systems. Of the 1204 binary systems, 681 (57%) have carbon dioxide as one of the components. Information on 156 pure components, 451 ternary systems of which 267 (62......%) contain carbon dioxide, 150 multicomponent and complex systems, and 129 systems with hydrates is given. Experimental methods for the investigation of high-pressure phase equilibria are classified and described. Work on the continuation of the review series is under way, covering the period between 2005...

  13. Reverse phase ion pair high pressure liquid chromatographic determination of ethylenediaminetetraacetic acid in crabmeat and mayonnaise.

    Science.gov (United States)

    Perfetti, G A; Warner, C R

    1979-09-01

    A method is described for the determination of ethylenediaminetetraacetic acid (EDTA) in crabmeat and mayonnaise. EDTA is extracted from the food sample with water and converted to its copper chelate, which is then quantitated by reverse phase ion pair high pressure liquid chromatography with ultraviolet detection. Maximum sensitivity is obtained with detection at about 254 nm; higher wavelengths may be used for enhanced specificity. Cleanup procedures for crabmeat and mayonnaise were improved by using a radiotracer method. Analyses of crabmeat and mayonnaise samples spiked at 3 different levels showed greater than 90% recovery of EDTA.

  14. Rare twin linked to high-pressure phase transition in iron

    Energy Technology Data Exchange (ETDEWEB)

    Dougherty, L.M. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)], E-mail: lmdough@lanl.gov; Gray, G.T.; Cerreta, E.K.; McCabe, R.J.; Field, R.D.; Bingert, J.F. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2009-05-15

    At approximately 13 GPa, body-centered cubic alpha-iron undergoes a fully reversible, pressure-induced phase transition into hexagonal close-packed epsilon-iron. Microstructural evidence of this phase transition has been identified in the fully reverted alpha-iron as a large number of {l_brace}3 3 2{r_brace}<113> twins found primarily as secondary twins within {l_brace}1 1 2{r_brace}<111> primary twins. The {l_brace}3 3 2{r_brace}<113> twins were produced during high-pressure shock-loading of 1018 steel at a peak pressure above the alpha-epsilon phase transition pressure. The twins were identified using electron backscattered diffraction and transmission electron microscopy.

  15. Phase stability of TiH{sub 2} under high pressure and temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Selva Vennila, R.; Durygin, A.; Saxena, S.K. [Center for Study of Matter at Extreme Conditions (CeSMEC), Florida International University, VH-150, University Park, Miami, FL 33199 (United States); Merlini, Marco [European Synchrotron Radiation Facility (ESRF), Grenoble 38043 (France); Wang, Zhongwu [Cornell High Energy Synchrotron Source (CHESS), Wilson Laboratory, Cornell University, Ithaca, NY 14853 (United States)

    2008-11-15

    Phase stability of titanium hydride (TiH{sub 2}) was studied at high pressure-high temperature conditions using synchrotron radiation under non-hydrostatic conditions. Resistive heating method was used to heat the sample to a maximum temperature of 873 K in a diamond anvil cell (DAC) under pressure up to 12 GPa. Pressure-temperature behavior was studied by varying the temperature upto 823 K in steps of 50 K with pressure variations within 3 GPa. Structural phase transformation from tetragonal (I4/mmm) to cubic (Fm-3 m) was observed with increase in temperature. Tetragonal phase was found to be stabilized when the sample was subjected to pressure and temperature cycle. (author)

  16. Phase Behavior at High Pressure of the Ternary System: CO2, Ionic Liquid and Disperse Dye

    Directory of Open Access Journals (Sweden)

    Helen R. Mazzer

    2012-01-01

    Full Text Available High pressure phase behavior experimental data have been measured for the systems carbon dioxide (CO2 + 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim] [PF6] and carbon dioxide (CO2 + 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim] [PF6] + 1-amino-2-phenoxy-4-hydroxyanthraquinone (C.I. Disperse Red 60. Measurements were performed in the pressure up to 18 MPa and at the temperature (323 to 353 K. As reported in the literature, at higher concentrations of carbon dioxide the phase transition pressure increased very steeply. The experimental data for the binary and ternary systems were correlated with good agreement using the Peng-Robinson equation of state. The amount of water in phase behavior of the systems was evaluated.

  17. Hybrid functional study rationalizes the simple cubic phase of calcium at high pressures.

    Science.gov (United States)

    Liu, Hanyu; Cui, Wenwen; Ma, Yanming

    2012-11-14

    Simple cubic (SC) phase has been long experimentally determined as the high-pressure phase III of elemental calcium (Ca) since 1984. However, recent density functional calculations within semi-local approximation showed that this SC phase is structurally unstable by exhibiting severely imaginary phonons, and is energetically unstable with respect to a theoretical body-centered tetragonal I4(1)/amd structure over the pressure range of phase III. These calculations generated extensive debates on the validity of SC phase. Here we have re-examined the SC structure by performing more precise density functional calculations within hybrid functionals of Heyd-Scuseria-Erhzerhof and PBE0. Our calculations were able to rationalize fundamentally the phase stability of SC structure over all other known phases by evidence of its actual energetic stability above 33 GPa and its intrinsically dynamical stability without showing any imaginary phonons in the entire pressure range studied. We further established that the long-thought theoretical I4(1)/amd structure remains stable in a narrow pressure range before entering SC phase and is actually the structure of experimental Ca-III(') synthesized recently at low temperature 14 K as supported by the excellent agreement between our simulated x-ray diffraction patterns and the experimental data. Our results shed strong light on the crucial role played by the precise electron exchange energy in a proper description of the potential energy of Ca.

  18. Nanosecond Ultrasonics to Study Phase Transitions in Solid and Liquid Systems at High Pressure and Temperature

    Energy Technology Data Exchange (ETDEWEB)

    Bonner, B P; Berge, P A; Carlson, S C; Farber, D L; Akella, J

    2007-03-21

    This report describes the development of a high-frequency ultrasonic measurement capability for application to the study of phase transitions at elevated pressure and temperature. We combined expertise in various aspects of static high-pressure technique with recent advances in wave propagation modeling, ultrasonic transducer development, electronic methods and broadband instrumentation to accomplish the goals of this project. The transduction and electronic systems have a demonstrated bandwidth of 400 MHz, allowing investigations of phenomena with characteristic times as short as 2.5 nS. A compact, pneumatically driven moissanite anvil cell was developed and constructed for this project. This device generates a high-pressure environment for mm dimension samples to pressures of 3 GPa. Ultrasonic measurements were conducted in the moissanite cell, an LLNL multi-anvil device and in a modified piston cylinder device. Measurements for water, and elemental tantalum, tin and cerium demonstrate the success of the methods. The {gamma}-{alpha} phase transition in cerium was clearly detected at {approx}0.7 GPa with 75 MHz longitudinal waves. These results have direct application to important problems in LLNL programs, as well as seismology and planetary science.

  19. Phase relations in the Fe-FeSi system at high pressures and temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Rebecca A.; Campbell, Andrew J.; Reaman, Daniel M.; Miller, Noah A.; Heinz, Dion L.; Dera, Przymyslaw; Prakapenka, Vitali B. (UC); (Maryland)

    2016-07-29

    The Earth's core is comprised mostly of iron and nickel, but it also contains several weight percent of one or more unknown light elements, which may include silicon. Therefore it is important to understand the high pressure, high temperature properties and behavior of alloys in the Fe–FeSi system, such as their phase diagrams. We determined melting temperatures and subsolidus phase relations of Fe–9 wt% Si and stoichiometric FeSi using synchrotron X-ray diffraction at high pressures and temperatures, up to ~200 GPa and ~145 GPa, respectively. Combining this data with that of previous studies, we generated phase diagrams in pressure–temperature, temperature–composition, and pressure–composition space. We find the B2 crystal structure in Fe–9Si where previous studies reported the less ordered bcc structure, and a shallower slope for the hcp+B2 to fcc+B2 boundary than previously reported. In stoichiometric FeSi, we report a wide B2+B20 two-phase field, with complete conversion to the B2 structure at ~42 GPa. The minimum temperature of an Fe–Si outer core is 4380 K, based on the eutectic melting point of Fe–9Si, and silicon is shown to be less efficient at depressing the melting point of iron at core conditions than oxygen or sulfur. At the highest pressures reached, only the hcp and B2 structures are seen in the Fe–FeSi system. We predict that alloys containing more than ~4–8 wt% silicon will convert to an hcp+B2 mixture and later to the hcp structure with increasing pressure, and that an iron–silicon alloy in the Earth's inner core would most likely be a mixture of hcp and B2 phases.

  20. Phase stability and magnetic behavior of hexagonal phase of N2-O2 system with kagome lattice under high pressure and low temperature

    Science.gov (United States)

    Akahama, Y.; Ishihara, D.; Yamashita, H.; Fujihisa, H.; Hirao, N.; Ohishi, Y.

    2016-08-01

    The pressure-temperature (P -T ) phase diagram of N2-O2 mixture with a composition of N2-48 mol % O2 has been investigated using x-ray diffraction and the phase stability of a hexagonal phase (space group: P 6 /mmm), with the kagome lattice examined under high-pressure and low-temperature conditions. While the phase appears as a low-temperature phase of the cubic phase (P m 3 n ) with the structure of γ -O2 or δ -N2 and is stable in a wide range of pressures and temperatures, it transforms to lower symmetry monoclinic or orthorhombic phases at lower temperature, accompanied with a distortion of the kagome lattice. Based on Rietveld refinements, the monoclinic and orthorhombic phases are found to be in the P 21/a and Cmmm space groups, respectively. In magnetization measurements, a magnetic transition is observed with a relatively large drop of magnetization, corresponding to the cubic-to-hexagonal phase transition. This suggests that the hexagonal phase has a certain magnetic ordered state that arises from the molecular magnetic moment of O2.

  1. High pressure phase transition and variation of elastic constants of diluted magnetic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Varshney, Dinesh; Sharma, P.; Kaurav, N. [School of Physics, Vigyan Bhawan, Devi Ahilya University, Takshila Campus, Indore 452017 (India); Shah, S. [Department of Physics, P. M. B. Gujarati Science College, Indore-452001 (India); Singh, R.K. [M. P. Bhoj (Open) University, Shivaji Nagar, Bhopal-462016 (India)

    2004-11-01

    A theoretical study of the high-pressure phase transition and elastic behavior in diluted magnetic semiconductors Zn{sub 0.83}Mn{sub 0.17}Se, using a three-body interaction (TBI) potential caused by the electron-shell deformation of the overlapping ions is carried out. The estimated values of phase transition pressure and the vast volume discontinuity in pressure-volume (PV) phase diagram indicate the structural phase transition from zincblende (B3) to rock salt (B1). The variation of second-order elastic constants with pressure resembles that observed in some binary semiconductors. The inconsistency in the deduced value of pressure derivative of second order elastic constant with the available data is attributed to the fact that we derive expressions neglecting thermal effects and assuming the overlap repulsion significant only up to nearest neighbors. The vdW interaction is effective in obtaining the thermodynamical parameters such as Debye temperature, Gruneisen parameter, thermal expansion coefficient, compressibility as well phase stability in diluted magnetic semiconductors. It is revealed that TBI model has a promise to predict the phase transition pressure and the pressure variation of elastic constants of other semiconductors as well. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Exploring the Phase Diagram SiO2-CO2 at High Pressures and Temperatures

    Science.gov (United States)

    Kavner, A.

    2015-12-01

    CO2 is an important volatile system relevant for planetary sciences and fundamental chemistry. Molecular CO2 has doubly bonded O=C=O units but high pressure-high temperature (HP-HT) studies have recently shown its transformation into a three-dimensional network of corner-linked [CO4] units analogous to the silica mineral polymorphs, through intermediate non-molecular phases. Here, we report P-V-T data on CO2-IV ice from time-of-flight neutron diffraction experiments, which allow determining the compressibility and thermal expansivity of this intermediate molecular-to-non-molecular phase.1 Aditionally, we have explored the SiO2-CO2 phase diagram and the potential formation of silicon carbonate compounds. New data obtained by laser-heating diamond-anvil experiments in CO2-filled microporous silica polymorphs will be shown. In particular, these HP-HT experiments explore the existence of potential CO2/SiO2 compounds with tetrahedrally-coordinated C/Si atoms by oxygens, which are predicted to be stable (or metastable) by state-of-the-art ab initio simulations.2,3 These theoretical predictions were supported by a recent study that reports the formation of a cristobalite-type Si0.4C0.6O2 solid solution at high-pressures and temperatures, which can be retained as a metastable solid down to ambient conditions.4 Entirely new families of structures could exist based on [CO4]4- units in various degrees of polymerisation, giving rise to a range of chain, sheet and framework solids like those found in silicate chemistry. References[1] S. Palaich et al., Am. Mineral. Submitted (2015) [2] A. Morales-Garcia et al., Theor. Chem. Acc. 132, 1308 (2013) [3] R. Zhou et al., Phys. Rev. X, 4, 011030 (2014) [4] M. Santoro et al. Nature Commun. 5, 3761 (2014)

  3. High pressure phase transitions in the rare earth metal erbium to 151 GPa.

    Science.gov (United States)

    Samudrala, Gopi K; Thomas, Sarah A; Montgomery, Jeffrey M; Vohra, Yogesh K

    2011-08-10

    High pressure x-ray diffraction studies have been performed on the heavy rare earth metal erbium (Er) in a diamond anvil cell at room temperature to a pressure of 151 GPa and Er has been compressed to 40% of its initial volume. The rare earth crystal structure sequence hcp → Sm type → dhcp → distorted fcc (hcp: hexagonal close packed; fcc: face centered cubic; dhcp: double hcp) is observed in Er below 58 GPa. We have carried out Rietveld refinement of crystal structures in the pressure range between 58 GPa and 151 GPa. We have examined various crystal structures that have been proposed for the distorted fcc (dfcc) phase and the post-dfcc phase in rare earth metals. We find that the hexagonal hR 24 structure is the best fit between 58 and 118 GPa. Above 118 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of - 1.9%. We have also established a clear trend for the pressure at which a post-dfcc phase is formed in rare earth metals and show that there is a monotonic increase in this pressure with the filling of 4f shell.

  4. New high-pressure phases of MoSe2 and MoTe2

    Science.gov (United States)

    Kohulák, Oto; MartoÅák, Roman

    2017-02-01

    Three Mo-based transition-metal dichalcogenides MoS2,MoSe2, and MoTe2 share at ambient conditions the same structure 2 Hc , consisting of layers where Mo atoms are surrounded by six chalcogen atoms in trigonal prism coordination. The knowledge of their high-pressure behavior is, however, limited, particularly in case of MoSe2 and MoTe2. The latter materials do not undergo a layer-sliding transition 2 Hc→ 2 Ha known in MoS2 and currently no other stable phase aside from 2 Hc is known in these systems at room temperature. Employing evolutionary crystal structure prediction in combination with ab initio calculations, we study the zero-temperature phase diagram of both materials up to Mbar pressures. We find a tetragonal phase with space group P4/mmm, previously predicted in MoS2, to become stable in MoSe2 at 118 GPa. In MoTe2, we predict at 50 GPa a transition to a new layered tetragonal structure with space group I4/mmm, similar to CaC2, where Mo atoms are surrounded by eight Te atoms. The phase is metallic already at the transition pressure and becomes a good metal beyond 1 Mbar. We discuss chemical trends in the family of Mo-based transition-metal dichalcogenides and suggest that MoTe2 likely offers the easiest route towards the post-2 H phases.

  5. In situ X-ray observation of phase transitions in ZnF2 under high pressure and high temperature

    Science.gov (United States)

    Kusaba, Keiji; Kikegawa, Takumi

    2008-02-01

    High-pressure and high-temperature behavior of ZnF 2 with the rutile-type structure was investigated using an energy-dispersive-type X-ray diffraction method. Two high-pressure phases were found in the range up to 15 GPa and 400 ∘C. The CaCl 2-type phase with an orthorhombic cell (space group: Pnnm) was clearly observed at 5.4 GPa and 400 ∘C. Further phase transition was induced above 10 GPa at room temperature. The single phase of the high-pressure phase was obtained at 15.3 GPa and 350 ∘C. The high-pressure phase was found to have the PdF 2-type structure with a cubic cell (space group: Pa-3). The single phase was observed above 4 GPa in a pressure-release process at room temperature, and completely reverted to a mixture of the rutile-type phase and the α- PbO 2-type phase at ambient condition. The high-pressure behavior of ZnF 2 was similar to that of MgF 2.

  6. Phase transitions in Group III-V and II-VI semiconductors at high pressure

    Science.gov (United States)

    Yu, S. C.; Liu, C. Y.; Spain, I. L.; Skelton, E. F.

    1979-01-01

    The structures and transition pressures of Group III-V and II-VI semiconductors and of a pseudobinary system (Ga/x/In/1-x/Sb) have been investigated. Results indicate that GaP, InSb, GaSb, GaAs and possible AlP assume Metallic structures at high pressures; a tetragonal, beta-Sn-like structure is adopted by only InSb and GaSb. The rocksalt phase is preferred in InP, InAs, AlSb, ZnO and ZnS. The model of Van Vechten (1973) gives transition pressures which are in good agreement with measured values, but must be refined to account for the occurrence of the ionic rocksalt structure in some compounds. In addition, discrepancies between the theoretical scaling values for volume changes at the semiconductor-to-metal transitions are observed.

  7. Structural Phase Transformations of ZnS Nanocrystalline Under High Pressure

    Institute of Scientific and Technical Information of China (English)

    潘跃武; 曲胜春; 高春晓; 韩永昊; 骆继锋; 崔启良; 刘景; 邹广田

    2004-01-01

    In-situ energy dispersive x-ray diffraction on ZnS nanocrystalline was carried out under high pressure by using a diamond anvil cell. Phase transition of wurtzite of 10nm ZnS to rocksalt occurred at 16.0GPa, which was higher than that of the bulk materials. The structures of ZnS nanocrystalline at different pressures were built by using materials studio and the bulk modulus, and the pressure derivative of ZnS nanocrystalline were derived by fitting the equation of Birch-Murnaghan. The resulting modulus was higher than that of the corresponding bulk material, which indicates that the nanomaterial has higher hardness than its bulk materials.

  8. High-Pressure Phase Behavior of Polycaprolactone, Carbon Dioxide, and Dichloromethane Ternary Mixture Systems

    Energy Technology Data Exchange (ETDEWEB)

    Gwon, JungMin; Kim, Hwayong [Seoul National University, Seoul (Korea, Republic of); Shin, Hun Yong [Seoul National University of Science and Technology, Seoul (Korea, Republic of); Kim, Soo Hyun [Korea Institute of Science and Technology, Seoul (Korea, Republic of)

    2015-04-15

    The high-pressure phase behavior of a polycaprolactone (Mw=56,145 g/mol, polydispersity 1.2), dichloromethane, and carbon dioxide ternary system was measured using a variable-volume view cell. The experimental temperatures and pressures ranged from 313.15 K to 353.15 K and up to 300 bar as functions of the CO{sub 2}/dichloromethane mass ratio and temperature, at poly(D-lactic acid) weight fractions of 1.0, 2.0, and 3.0%. The correlation results were obtained from the hybrid equation of state (Peng-Robinson equation of state + SAFT equation of state) for the CO{sub 2}-polymer system using the van der Waals one-fluid mixing rule. The three binary interaction parameters were optimized by the simplex method algorithm.

  9. Phase Behaviour of the System Propene/Polypropene at High Pressure

    Directory of Open Access Journals (Sweden)

    Oliver Ruhl

    2011-01-01

    Full Text Available The phase behaviour of mixtures of supercritical propene and a number of polypropenes, which have a similar density but significantly different molecular weights and tacticities, was investigated in a broad range of polymer weight fractions and temperatures at high pressures. The cloud-point pressures were measured optically, using a view cell which was equipped with two windows made of synthetic sapphire and a metal bellows to accurately adjust the pressure. The cloud-point pressures were found in the range from 29 to 37 MPa decreasing with increasing polymer weight fraction and increasing with increasing temperature and polymer molecular weight. The critical weight fraction was found below 2 to 6 wt.-%. Whereas the cloud-point pressures of atactic and syndiotactic samples were high and very similar, the isotactic species exhibit distinctly lower values. The results, extrapolated to lower temperatures, show good agreement with the literature data.

  10. High pressure induced phase transition and superdiffusion in anomalous fluid confined in flexible nanopores

    Energy Technology Data Exchange (ETDEWEB)

    Bordin, José Rafael, E-mail: josebordin@unipampa.edu.br [Campus Caçapava do Sul, Universidade Federal do Pampa, Caixa Postal 15051, CEP 96570-000, Caçapava do Sul, RS (Brazil); Krott, Leandro B., E-mail: leandro.krott@ufrgs.br; Barbosa, Marcia C., E-mail: marcia.barbosa@ufrgs.br [Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, CEP 91501-970, Porto Alegre, RS (Brazil)

    2014-10-14

    The behavior of a confined spherical symmetric anomalous fluid under high external pressure was studied with Molecular Dynamics simulations. The fluid is modeled by a core-softened potential with two characteristic length scales, which in bulk reproduces the dynamical, thermodynamical, and structural anomalous behavior observed for water and other anomalous fluids. Our findings show that this system has a superdiffusion regime for sufficient high pressure and low temperature. As well, our results indicate that this superdiffusive regime is strongly related with the fluid structural properties and the superdiffusion to diffusion transition is a first order phase transition. We show how the simulation time and statistics are important to obtain the correct dynamical behavior of the confined fluid. Our results are discussed on the basis of the two length scales.

  11. PHASE TRANSITION IN LAYERED PEROVSKITE LIKE MANGANATE Ca3Mn2O7 UNDER HIGH PRESSURE

    Institute of Scientific and Technical Information of China (English)

    J.L.ZHU; L.C.CHEN; R.C.YU; F.Y.LI; J.LIU; C.Q.JIN

    2001-01-01

    In situ high pressure energy dispersive X-ray diffraction measurements on layered perovskite-like manganate Ca3Mn2O7 under pressures up to 35 GPa have been Performed by using diamond anvil cell with synchrotron radiation.The results show that the structure of layered perovskite-like manganate Ca3Mn2O7 is unstable under pressure due to the easy compression of NaCl-type blocks.The structure of Ca3Mn2O7 underwent two phase transitions under pressures in the range of 0-35GPa.One was at about 1.3GPa with the crystal structure changing from tetragonalt go orthorhombic.The other was at about 9.5GPa with the crystal structure changing form orthorhombic back to another tetragonal.

  12. Atomic ordering in cubic bismuth telluride alloy phases at high pressure

    Science.gov (United States)

    Loa, I.; Bos, J.-W. G.; Downie, R. A.; Syassen, K.

    2016-06-01

    Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. By using angle-dispersive x-ray diffraction, the compounds Bi4Te5 , BiTe, and Bi2Te were observed to form alloys with the disordered body-centered cubic (bcc) crystal structure upon compression to above 14-19 GPa at room temperature. The BiTe and Bi2Te alloys and the previously discovered high-pressure alloys of Bi2Te3 and Bi4Te3 were all found to show atomic ordering after gentle annealing at very moderate temperatures of ˜100 ∘C . Upon annealing, BiTe transforms from bcc to the B2 (CsCl) crystal-structure type, and the other phases adopt semi-disordered variants thereof, featuring substitutional disorder on one of the two crystallographic sites. The transition pressures and atomic volumes of the alloy phases show systematic variations across the BimTen series including the end members Bi and Te. First-principles calculations were performed to characterize the electronic structure and chemical bonding properties of B2-type BiTe and to identify the driving forces of the ordering transition. The calculated Fermi surface of B2-type BiTe has an intricate structure and is predicted to undergo three topological changes between 20 and 60 GPa.

  13. High-pressure phase transitions in the rare-earth orthoferrite LaFeO3.

    Science.gov (United States)

    Etter, Martin; Müller, Melanie; Hanfland, Michael; Dinnebier, Robert E

    2014-06-01

    Sequential Rietveld refinements were applied on high-pressure synchrotron powder X-ray diffraction measurements of lanthanum ferrite (LaFeO3) revealing two phase transitions on the room-temperature isotherm up to a pressure of 48 GPa. The first structural phase transition of second order occurs at a pressure of 21.1 GPa, changing the space group from Pbnm to Ibmm. The second transition, involving a isostructural first-order phase transition, occurs at approximately 38 GPa, indicating a high-spin to low-spin transition of the Fe(3+) ion. Following the behavior of the volume up to the hydrostatic limit of methanol-ethanol it was possible to use inverted equations of state (EoS) to determine a bulk modulus of B0 = 172 GPa and a corresponding pressure derivative of B'0 = 4.3. In addition, the linearized version of the inverted EoS were used to determine the corresponding moduli and pressure derivatives for each lattice direction.

  14. Synthesis, structural characterization and high pressure phase transitions of monolithium hydronium sulfate

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, Debasis, E-mail: debasis.banerjee@stonybrook.edu [Department of Chemistry, Stony Brook University, Stony Brook 11794-3400 (United States); Plonka, Anna M. [Department of Geosciences, Stony Brook University, Stony Brook 11794-2100 (United States); Kim, Sun Jin [Nano-Materials Research Center, Korea Institute of Science and Technology, P.O. Box 131, Cheongryang, Seoul 130-650 (Korea, Republic of); Xu Wenqian [Department of Geosciences, Stony Brook University, Stony Brook 11794-2100 (United States); Parise, John B. [Department of Chemistry, Stony Brook University, Stony Brook 11794-3400 (United States); Mineral Physics Institute, Stony Brook University, Stony Brook, NY 11790-2100 (United States)

    2013-01-15

    A three dimensional lithium hydronium sulfate LiSO{sub 4}{center_dot}H{sub 3}O [1], [space group Pna2{sub 1}a=8.7785(12) A, b=9.1297(12) A, c=5.2799(7) A, V=423.16(10) A{sup 3}] was synthesized via solvothermal methods using 1,5-naphthalenedisulfonic acid (1,5-NSA) as the source of sulfate ions. The structure of [1], determined by single crystal X-ray diffraction techniques, consists of corner sharing LiO{sub 4} and SO{sub 4} tetrahedra, forming an anionic 3-D open framework that is charge balanced by hydronium ions positioned within channels running along [001] and forming strong H-bonding with the framework oxygen atoms. Compound [1] undergoes two reversible phase transitions, involving reorientation of SO{sub 4}{sup 2-} ions at pressures of approximately 2.5 and 5 GPa at room temperature, as evident from characteristic discontinuous frequency drops in the {nu}{sub 1} mode of the Raman spectra. Additionally, compound [1] forms dense {beta}-lithium sulfate at 300 Degree-Sign C, as evident from temperature dependent powder XRD and combined reversible TGA-DSC experiments. - Graphical abstract: Left: View of corner-shared LiO{sub 4} and SO{sub 4} tetrahedra along [001] direction with hydronium ions situated in the channels. Right: (a) Photograph of the loaded DAC (b) Ambient pressure Raman spectrum of compound [1] (c) Evolution of the {nu}{sub 1} mode with the increasing and decreasing pressure indicating transitions to high-pressure phases at {approx}2.5 (red curves) and {approx}5 GPa (blue curves) and at {approx}3.5 GPa upon decompression. Highlights: Black-Right-Pointing-Pointer A 3-D lithium hydronium sulfate is synthesized by solvothermal methods. Black-Right-Pointing-Pointer Two high pressure phase transition occurs due to rotation of sulfate groups. Black-Right-Pointing-Pointer The framework undergoes a high temperature structural transformation, to form {beta}-Li{sub 2}SO{sub 4} phase.

  15. Kinematics and thermodynamics of a growing rim of high-pressure phase

    Science.gov (United States)

    Morris, S. J. S.

    2014-03-01

    We have reanalysed the problem of growth of a dense product rim on a sphere of parent phase. To decouple the problem of calculating deformation from rheology, we assume spherical symmetry, and incompressible phases. Within the product, the radial deviatoric strain and its time-derivative prove to be of opposite sign: strain is compressive, but the strain rate is tensile. Further, the radial deviatoric strain in the new product adjacent to the interface is invariant in time. Propagation of the phase interface is determined by a competition between two mechanisms: as an element of material is transformed, its shear strain energy is increased; and the core pressure performs work compressing it. For elastic phases, this competition results in metastability. Within a certain pressure range, either phase can occur alone, but the two phases can not coexist. Because this result is inconsistent with experiments by Kawazoe et al. (2010) in which a rim of high-pressure phase (wadsleyite) coexists with a central core of low-pressure phase (olivine), we then incorporate plastic flow. Assuming perfect plasticity, we show that for a given applied pressure exceeding the coexistence pressure, a rim of product can now nucleate if the excess pressure Δp exceeds a critical value depending on yield stress. Increasing Δp above this value allows product to grow into the parent phase. There are now two possibilities, depending on the value of Δp. Growth may eventually cease to produce a state in which the product rim is in equilibrium with a parent core; or growth may follow a more complicated path: within a range of excess pressures, the growth rate can decrease strongly from its initial value to produce a quasi-equilibrium state, before increasing again to a rate similar to that at which transformation began. We interpret these results to mean that if Δp is increased slowly in a series of experiments with constant yield stress, the sample passes through a series of equilibria until

  16. Incommensurate atomic density waves in the high-pressure IVb phase of barium

    Directory of Open Access Journals (Sweden)

    Alla Arakcheeva

    2017-03-01

    Full Text Available The host–guest structures of elements at high pressure discovered a decade ago still leave many open questions due to the lack of precise models based on full exploitation of the diffraction data. This concerns in particular Ba IV, which is stable in the range 12–45 GPa. With the example of phase Ba IVb, which is characterized here for the first time, a systematic analysis is presented of possible host–guest structure models based on high-quality single-crystal diffraction data obtained with synchrotron radiation at six different pressures between 16.5 and 19.6 GPa. It is shown that a new incommensurately modulated (IM structure model better fits the experimental data. Unlike the composite models which are commonly reported for the Ba IV phases, the IM model reveals a density wave and its pressure-dependent evolution. The crucial role played by the selected model in the interpretation of structure evolution under pressure is discussed. The findings give a new experimental basis for a better understanding of the nature of host–guest structures.

  17. Review of high pressure phases of calcium by first-principles calculations

    Science.gov (United States)

    Ishikawa, T.; Nagara, H.; Suzuki, N.; Tsuchiya, J.; Tsuchiya, T.

    2010-03-01

    We review high pressure phases of calcium which have obtained by recent experimental and first-principles studies. In this study, we investigated the face-centered cubic (fcc) structure, the body-centered cubic (bcc) structure, the simple cubic (sc) structure, a tetragonal P43212 [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmca [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmcm [Teweldeberhan A M and Bonev S A 2008 Phys. Rev. B 78 140101(R)], an orthorhombic Pnma [Yao Y et al. 2008 Phys. Rev. B 78 054506] and a tetragonal I4/mcm(00) [Arapan S et al. 2008 Proc. Natl. Acad. Sci. USA 105 20627]. We compared the enthalpies among the structures up to 200 GPa and theoretically determined the phase diagram of calcium. The sequence of the structural transitions is fcc (0- 3.5 GPa) → bcc (3.5 - 35.7 GPa) → Cmcm (35.7- 52GPa) → P43212 (52-109 GPa) → Cmca (109-117.4GPa) → Pnma (117.4-134.6GPa) → I4/mcm(00) (134.6 GPa -). The sc phase is experimentally observed in the pressure range from 32 to 113 GPa but, in our calculation, there is no pressure region where the sc phase is the most stable. In addition, we found that the enthalpy of the hexagonal close-packed (hcp) structure is lower than that of I4/mcm(00) above 495 GPa.

  18. The role of equilibrium volume and magnetism on the stability of iron phases at high pressures.

    Science.gov (United States)

    Alnemrat, S; Hooper, J P; Vasiliev, I; Kiefer, B

    2014-01-29

    The present study provides new insights into the pressure dependence of magnetism by tracking the hybridization between crystal orbitals for pressures up to 600 GPa in the known hcp, bcc and fcc iron. The Birch-Murnaghan equation of state parameters are; bcc: V0 = 11.759 A(3)/atom, K0 = 177.72 GPa; hcp: V0 = 10.525 A(3)/atom, K0 = 295.16 GPa; and fcc: V0 = 10.682 A(3)/atom, K0 = 274.57 GPa. These parameters compare favorably with previous studies. Consistent with previous studies we find that the close-packed hcp and fcc phases are non-magnetic at pressures above 50 GPa and 60 GPa, respectively. The principal features of magnetism in iron are predicted to be invariant, at least up to ∼6% overextension of the equilibrium volume. Our results predict that magnetism for overextended fcc iron disappears via an intermediate spin state. This feature suggests that overextended lattices can be used to stabilize particular magnetic states. The analysis of the orbital hybridization shows that the magnetic bcc structure at high pressures is stabilized by splitting the majority and minority spin bands. The bcc phase is found to be magnetic at least up to 600 GPa; however, magnetism is insufficient to stabilize the bcc phase itself, at least at low temperatures. Finally, the analysis of the orbital contributions to the total energy provides evidence that non-magnetic hcp and fcc phases are likely more stable than bcc at core earth pressures.

  19. High pressure monoclinic phases of Sb{sub 2}Te{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Souza, S.M.; Poffo, C.M.; Triches, D.M. [Departamento de Engenharia Mecanica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Lima, J.C. de, E-mail: fsc1jcd@fisica.ufsc.br [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Grandi, T.A. [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Polian, A.; Gauthier, M. [Physique des Milieux Denses, IMPMC, CNRS-UMR 7590, Universite Pierre et Marie Curie-Paris 6, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

    2012-09-15

    The effect of pressure on nanostructured rhombohedral {alpha}-Sb{sub 2}Te{sub 3} (phase I) was investigated using X-ray diffraction (XRD) and Raman spectroscopy (RS) up to 19.2 and 25.5 GPa, respectively. XRD patterns showed two new high pressure phases (named phases II and III). From a Rietveld refinement of XRD patterns of {alpha}-Sb{sub 2}Te{sub 3}, the unit cell volume as a function of pressure was obtained and the values were fitted to a Birch-Murnaghan equation of state (BM-EOS). The best fit was obtained for bulk modulus B{sub 0}=36.1{+-}0.9 GPa and its derivative B{sub 0}{sup Prime }=6.2{+-}0.4 (not fixed). Using the refined structural data for {alpha}-Sb{sub 2}Te{sub 3}, for pressures up to 9.8 GPa, changes in the angle of succession [Te-Sb-Te-Sb-Te], in the interaromic distances of Sb and Te atoms belonging to this angle of succession and in the interatomic distances of atoms located on the c axis were examined. This analysis revealed an electronic topological transition (ETT) along the a and c axes at close to 3.7 GPa. From the RS spectra, the full widths at half maximum (FWHM) of the Raman active modes of {alpha}-Sb{sub 2}Te{sub 3} were plotted as functions of pressure and showed an ETT along the a and c axes at close to 3.2 GPa. The XRD patterns of phases II and III were well reproduced assuming {beta}-Bi{sub 2}Te{sub 3} and {gamma}-Bi{sub 2}Te{sub 3} structures similar to those reported in the literature for {alpha}-Bi{sub 2}Te{sub 3}.

  20. Synthesis of Dense BC3 Phases under High-Pressure and High-Temperature

    Science.gov (United States)

    Zinin, P.; Ming, L.; Acosta, T.; Jia, R.; Hellebrand, E.; Ishii, H.

    2010-12-01

    The finding of the new diamond-like B-C phases is of fundamental importance. These phases are potential high-temperature superconductors and their development is important for understanding the nature of high-temperature superconductivity (Moussa, Cohen, Phys. Rev. B, 77, 064518 2008). They will shed light on the nature of the bonding of the boron atoms in a diamond-like structure. Recently, theoretical simulations of pressure- and temperature-induced phase transition in the B-C system demonstrated that the incorporation of B atoms into a diamond structure should not lead to a drastic distortion of the cubic cell of a diamond (Lowther, J. Phys. Condense Matter. 17, 3221, 2005). In this report we present data on the synthesis of new dense phases cubic BC3 (c-BC3) phase from graphitic BC3 phase (g-BC3) phase under high pressure and high temperature. Two graphitic polycrystalline BCx samples were compressed in a diamond-anvil cell to about 24 GPa and 45 GPa, respectively, and then were laser-heated to ~2000 K. After quenching, each sample was decompressed gradually stepwise to the atmospheric pressure. Synchrotron-based X-ray diffraction patterns were taken before and after the laser-heating, and also at each pressure step-down. The experimental data showed that two new phases were synthesized: (a) an orthorhombic phase with a0 = 3.74 Å, b0 = 3.24 Å, c0=4.25 Å; and (b) a cubic phase with a0 = 3.587Å recovered from 24 GPa and 44 GPa, respectively. The zero-pressure lattice parameter of the cubic phase obtained in this study is larger than that of diamond (i.e., a0=3.5667 Å, ASTM # 6-0675), which is consistent with theoretical prediction The micro-Raman measurements were directly performed on the new phases. The Raman spectra excited by a green (Nd-YAG, 532-nm) laser were taken with a confocal Raman system (WiTec alpha300). The Raman spectrum of the c-BC3 phase is similar to that of diamond-like BC3 phase (Zinin et al., J. Raman Spectrosc., 38, 1362, 2007) with a

  1. A Novel High-Density Phase and Amorphization of Nitrogen-Rich 1H-Tetrazole (CH2N4) under High Pressure

    Science.gov (United States)

    Li, Wenbo; Huang, Xiaoli; Bao, Kuo; Zhao, Zhonglong; Huang, Yanping; Wang, Lu; Wu, Gang; Zhou, Bo; Duan, Defang; Li, Fangfei; Zhou, Qiang; Liu, Bingbing; Cui, Tian

    2017-02-01

    The high-pressure behaviors of nitrogen-rich 1H-tetrazole (CH2N4) have been investigated by in situ synchrotron X-ray diffraction (XRD) and Raman scattering up to 75 GPa. A first crystalline-to-crystalline phase transition is observed and identified above ~3 GPa with a large volume collapse (∼18% at 4.4 GPa) from phase I to phase II. The new phase II forms a dimer-like structure, belonging to P1 space group. Then, a crystalline-to-amorphous phase transition takes place over a large pressure range of 13.8 to 50 GPa, which is accompanied by an interphase region approaching paracrystalline state. When decompression from 75 GPa to ambient conditions, the final product keeps an irreversible amorphous state. Our ultraviolet (UV) absorption spectrum suggests the final product exhibits an increase in molecular conjugation.

  2. Development and testing of a new apparatus for the measurement of high-pressure low-temperature phase equilibria

    DEFF Research Database (Denmark)

    Fonseca, José M.S.; von Solms, Nicolas

    2012-01-01

    A new apparatus for the study of high-pressure phase equilibria at low temperatures using an analytical method was designed, assembled and tested. The apparatus was specially developed for the study of multi-phase equilibria in systems containing hydrocarbons, water and hydrate inhibitors...

  3. Structures and phase transitions of ScH3 under high pressure

    Institute of Scientific and Technical Information of China (English)

    Kong Bo; Zhou Zhu-Wen; Chen De-Liang; Ling-hu Rong-Feng

    2013-01-01

    The structures and the phase transitions of ScH3 under high pressure are investigated using first-principles calculations.The calculated structural parameters at zero pressure agree well with the available experimental data.With increasing pressure,the transition sequence hcp (GdH3-type)→ C2/m →fcc→hcp (YH3-type)→Cmcm of ScH3 is predicted first; the corresponding transition pressures at 0 K are 23 GPa,25 GPa,348 GPa,and 477 GPa,respectively.The C2/m symmetry structure is a possible candidate but not a good one as the intermediate state from hexagonal to cubic in ScH3.On the other hand,via the analysis of the structures of hexagonal ScH2.9,cubic ScH3,and cubic ScH2,we find that the repulsive interactions of H-H atoms must play an important role in the transition from hexagonal to cubic.

  4. Extraction of Lipids from Chlorella saccharophila Using High-Pressure Homogenization Followed by Three Phase Partitioning.

    Science.gov (United States)

    Mulchandani, Ketan; Kar, Jayaranjan R; Singhal, Rekha S

    2015-07-01

    Commercial exploitation of microalgae for biofuel and food ingredients is hindered due to laborious extraction protocols and use of hazardous chemicals. Production of lipids in the microalga grown in modified BG11 medium was evaluated to arrive at the appropriate harvesting conditions. The use of three phase partitioning (TPP) as a green approach for extraction of lipids from Chlorella saccharophila was investigated. Cells disrupted by probe sonication were used for separation of lipids by TPP. The TPP-optimized conditions of 30 % ammonium sulfate, using slurry/t-butanol of 1:0.75 for 60 min at 25 to 35 °C, showed a lipid recovery of 69.05 ± 3.12 % (w/w) as against 100 % (w/w) by using chloroform-methanol extraction. Subsequently, parameters of high-pressure homogenization for cell disruption were optimized for maximum recovery of lipids by TPP. A final recovery of 89.91 ± 3.69 % (w/w) lipids was obtained along with ∼1.26 % w/w carotenoids of dry biomass in the t-butanol layer and protein content of ∼12 % w/w of dry biomass in the middle protein layer due to ammonium sulfate precipitation, after performing TPP under the optimized conditions.

  5. Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX

    Science.gov (United States)

    Lee, Kibaek; Joshi, Kaushik; Chaudhuri, Santanu; Stewart, D. Scott

    2016-05-01

    We present a mirrored atomistic and continuum framework that is used to describe the ignition of energetic materials, and a high-pressure phase of RDX in particular. The continuum formulation uses meaningful averages of thermodynamic properties obtained from the atomistic simulation and a simplification of enormously complex reaction kinetics. In particular, components are identified based on molecular weight bin averages and our methodology assumes that both the averaged atomistic and continuum simulations are represented on the same time and length scales. The atomistic simulations of thermally initiated ignition of RDX are performed using reactive molecular dynamics (RMD). The continuum model is based on multi-component thermodynamics and uses a kinetics scheme that describes observed chemical changes of the averaged atomistic simulations. Thus the mirrored continuum simulations mimic the rapid change in pressure, temperature, and average molecular weight of species in the reactive mixture. This mirroring enables a new technique to simplify the chemistry obtained from reactive MD simulations while retaining the observed features and spatial and temporal scales from both the RMD and continuum model. The primary benefit of this approach is a potentially powerful, but familiar way to interpret the atomistic simulations and understand the chemical events and reaction rates. The approach is quite general and thus can provide a way to model chemistry based on atomistic simulations and extend the reach of those simulations.

  6. Synthesis of novel deuterides in several Laves phases by using gaseous deuterium under high pressure

    CERN Document Server

    Filipek, S M; Jacob, I; Marchuk, I; Dorogova, M; Hirata, T; Kaszkur, Z

    2002-01-01

    New deuterides of Laves phases: ErFe sub 2 D sub 5 , YFe sub 2 D sub 5 , ZrFe sub 2 D sub 3 sub . sub 5 and ZrCo sub 2 D sub 2 , have been obtained by using of gaseous deuterium at high pressure. A new orthorhombic structure was found for ErFe sub 2 D sub 5 and YFe sub 2 D sub 5 , while ZrFe sub 2 D sub 3 sub . sub 5 and ZrCo sub 2 D sub 2 were formed with a large expansion of the initial C15 cubic lattice. Formation of hydrides with high hydrogen concentration substantially changes the magnetic properties of ErFe sub 2 and YFe sub 2 but has no significant influence on the magnetization of ZrFe sub 2. The possibility of the formation of new deuterides (hydrides) in ZrCr sub 2 and YMn sub 2 has also been confirmed.

  7. High-Pressure Acceleration of Nanoliter Droplets in the Gas Phase in a Microchannel

    Directory of Open Access Journals (Sweden)

    Yutaka Kazoe

    2016-08-01

    Full Text Available Microfluidics has been used to perform various chemical operations for pL–nL volumes of samples, such as mixing, reaction and separation, by exploiting diffusion, viscous forces, and surface tension, which are dominant in spaces with dimensions on the micrometer scale. To further develop this field, we previously developed a novel microfluidic device, termed a microdroplet collider, which exploits spatially and temporally localized kinetic energy. This device accelerates a microdroplet in the gas phase along a microchannel until it collides with a target. We demonstrated 6000-fold faster mixing compared to mixing by diffusion; however, the droplet acceleration was not optimized, because the experiments were conducted for only one droplet size and at pressures in the 10–100 kPa range. In this study, we investigated the acceleration of a microdroplet using a high-pressure (MPa control system, in order to achieve higher acceleration and kinetic energy. The motion of the nL droplet was observed using a high-speed complementary metal oxide semiconductor (CMOS camera. A maximum droplet velocity of ~5 m/s was achieved at a pressure of 1–2 MPa. Despite the higher fluid resistance, longer droplets yielded higher acceleration and kinetic energy, because droplet splitting was a determining factor in the acceleration and using a longer droplet helped prevent it. The results provide design guidelines for achieving higher kinetic energies in the microdroplet collider for various microfluidic applications.

  8. High-pressure elasticity of stishovite and the P42/mnm ⇌ Pnnm phase transition

    Science.gov (United States)

    Carpenter, Michael A.; Hemley, Russell J.; Mao, Ho-Kwang

    2000-05-01

    A Landau free energy expansion has been developed to describe the elastic constant variations of stishovite (SiO2) associated with the P42/mnm (rutile-type) ⇌ Pnnm (CaCl2-type) phase transition as a function of pressure. The transition appears to display classical second-order character, with an equilibrium transition pressure which is renormalized by coupling of the soft optic mode with spontaneous strain. Lattice parameter data from the literature show that the symmetry breaking strain is large, while the nonsymmetry breaking strains are small. These have been used to constrain the numerical values of the strain/order parameter coupling coefficients, which in turn have been used to constrain values for the Landau coefficients. When substituted into expressions for all the individual elastic constants, taking values for experimental and calculated values of the bare elastic constants from the literature, a clear view of the pattern of elastic constant variations is produced. Variations of P and S wave velocities derived from the calculated elastic constants for a second-order transition show a dip as the transition point is approached from high pressure and from low pressure but do not show a discontinuity. The velocity anomaly provides a signature for the presence of free silica in the lower mantle.

  9. High pressure antiferrodistortive phase transition in mixed crystals of EuTiO3 and SrTiO3

    Directory of Open Access Journals (Sweden)

    Paraskevas Parisiades

    2016-06-01

    Full Text Available We report a detailed high pressure study on Eu1−xSrxTiO3 polycrystalline samples using synchrotron x-ray diffraction. We have observed a second-order antiferrodistortive phase transition for all doping levels which corresponds to the transition that has been previously explored as a function of temperature. The analysis of the compression mechanism by calculating the lattice parameters, spontaneous strains and tilt angles of the TiO6 octahedra leads to a high pressure phase diagram for Eu1−xSrxTiO3.

  10. High pressure antiferrodistortive phase transition in mixed crystals of EuTiO3 and SrTiO3

    Science.gov (United States)

    Parisiades, Paraskevas; Saltarelli, Francesco; Liarokapis, Efthymios; Köhler, Jürgen; Bussmann-Holder, Annette

    2016-06-01

    We report a detailed high pressure study on Eu1-xSrxTiO3 polycrystalline samples using synchrotron x-ray diffraction. We have observed a second-order antiferrodistortive phase transition for all doping levels which corresponds to the transition that has been previously explored as a function of temperature. The analysis of the compression mechanism by calculating the lattice parameters, spontaneous strains and tilt angles of the TiO6 octahedra leads to a high pressure phase diagram for Eu1-xSrxTiO3.

  11. Strength and structural phase transitions of gadolinium at high pressure from radial X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Xiong, Lun, E-mail: xionglun@ihep.ac.cn; Liu, Jing; Bai, Ligang; Li, Xiaodong; Lin, Chuanlong [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Lin, Jung-Fu [Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Texas 78712 (United States)

    2014-12-28

    Lattice strength and structural phase transitions of gadolinium (Gd) were determined under nonhydrostatic compression up to 55 GPa using an angle-dispersive radial x-ray diffraction technique in a diamond-anvil cell at room temperature. Three new phases of fcc structure, dfcc structure, and new monoclinic structure were observed at 25 GPa, 34 GPa, and 53 GPa, respectively. The radial x-ray diffraction data yield a bulk modulus K{sub 0} = 36(1) GPa with its pressure derivate K{sub 0}′ = 3.8(1) at the azimuthal angle between the diamond cell loading axis and the diffraction plane normal and diffraction plane ψ = 54.7°. With K{sub 0}′ fixed at 4, the derived K{sub 0} is 34(1) GPa. In addition, analysis of diffraction data with lattice strain theory indicates that the ratio of differential stress to shear modulus (t/G) ranges from 0.011 to 0.014 at pressures of 12–55 GPa. Together with estimated high-pressure shear moduli, our results show that Gd can support a maximum differential stress of 0.41 GPa, while it starts to yield to plastic deformation at 16 GPa under uniaxial compression. The yield strength of Gd remains approximately a constant with increasing pressure, and reaches 0.46 GPa at 55 GPa.

  12. High-pressure phase transition of alkali metal-transition metal deuteride Li2PdD2

    Science.gov (United States)

    Yao, Yansun; Stavrou, Elissaios; Goncharov, Alexander F.; Majumdar, Arnab; Wang, Hui; Prakapenka, Vitali B.; Epshteyn, Albert; Purdy, Andrew P.

    2017-06-01

    A combined theoretical and experimental study of lithium palladium deuteride (Li2PdD2) subjected to pressures up to 50 GPa reveals one structural phase transition near 10 GPa, detected by synchrotron powder x-ray diffraction, and metadynamics simulations. The ambient-pressure tetragonal phase of Li2PdD2 transforms into a monoclinic C2/m phase that is distinct from all known structures of alkali metal-transition metal hydrides/deuterides. The structure of the high-pressure phase was characterized using ab initio computational techniques and from refinement of the powder x-ray diffraction data. In the high-pressure phase, the PdD2 complexes lose molecular integrity and are fused to extended [PdD2]∞ chains. The discovered phase transition and new structure are relevant to the possible hydrogen storage application of Li2PdD2 and alkali metal-transition metal hydrides in general.

  13. Prediction of new high pressure phase of TaB{sub 3}: First-principles

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Xiaozheng [College of Science, Inner Mongolia University of Technology, Hohhot 010051 (China); State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Zhao, Erjun, E-mail: ejzhao@yahoo.com [College of Science, Inner Mongolia University of Technology, Hohhot 010051 (China); Wu, Zhijian, E-mail: zjwu@ciac.ac.cn [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

    2015-05-25

    Highlights: • Crystal structure of TaB{sub 3} is predicted using the evolutionary algorithm USPEX code. • The structural and mechanical properties of tantalum borides are investigated by DFT. • The stable phases are found by enthalpy-pressure relationship and convex hull. • oC16–TaB{sub 3} has a estimated hardness (41.2 GPa) and indentation strength (22.8 GPa). • High pressure is advantageous to syntheses of ruthenium Triborides oC16–TaB{sub 3}. - Abstract: The phase stability, elastic, mechanical, dynamical and electronic properties of tantalum borides, i.e., Ta{sub 2}B, TaB, Ta{sub 3}B{sub 4}, Ta{sub 5}B{sub 6}, TaB{sub 2} and TaB{sub 3}, have been investigated by first-principles. The calculated convex hull indicates that at ambient conditions, the ground state phases are tI12–Ta{sub 2}B, oC8–TaB, oC22–Ta{sub 5}B{sub 6}, oI14–Ta{sub 3}B{sub 4}, and hP3–TaB{sub 2}; while at 75 GPa, they are tI12–Ta{sub 2}B, oC8–TaB, oC22–Ta{sub 5}B{sub 6}, oI14–Ta{sub 3}B{sub 4}, hP3–TaB{sub 2} and oC16–TaB{sub 3}; oC8–TaB, oC22–Ta{sub 5}B{sub 6}, oI14–Ta{sub 3}B{sub 4}, oC16–TaB{sub 3} are the most stable phases at 120 GPa. The enthalpy-pressure relationship reveals that the hP3–TaB{sub 2} is the most stable below 75 GPa, while the predicted oC16–TaB{sub 3} becomes the most stable above 75 GPa. Combining the estimated hardness (41.2 GPa) and indentation strength (22.8 GPa) for oC16–TaB{sub 3}, it is suggested that oC16–TaB{sub 3} is hard or potential superhard. Since it is not available experimentally, further experimental synthesis could be rewarding.

  14. Structure and compressibility of the high-pressure molecular phase II of carbon dioxide

    Science.gov (United States)

    Datchi, Frédéric; Mallick, Bidyut; Salamat, Ashkan; Rousse, Gwenaëlle; Ninet, Sandra; Garbarino, Gaston; Bouvier, Pierre; Mezouar, Mohamed

    2014-04-01

    The structure and equation of state of the crystalline molecular phase II of carbon dioxide have been investigated at room temperature from 15.5 to 57.5 GPa using synchrotron x-ray diffraction methods. The CO2 samples were embedded in neon pressure medium in order to provide quasihydrostatic conditions. The x-ray diffraction patterns of phase II are best described by a tetragonal structure, with space group P42/mnm and 2 molecules per unit cell, in accordance with a previous study [Yoo et al., Phys. Rev. B 65, 104103 (2002), 10.1103/PhysRevB.65.104103]. There is however a large (15%) difference in the intramolecular C=O bond length between the present study, 1.14(3) Å, and the latter work (1.329-1.366 Å). The present value is similar to that of the free molecule and is in very good agreement with predictions based on density functional theory. The compressibility of CO2-II determined here also disagrees with the previous study: our value for the zero-pressure bulk modulus, B0=8.5(3) GPa [with B0'=(∂B/∂P)0=6.29], is 15.5 times smaller. These findings oppose the view that CO2-II is an intermediate state between the low-pressure molecular phases and the high-pressure nonmolecular forms, consistent with our previous results for phase IV [Datchi et al., Phys. Rev. Lett. 103, 185701 (2009), 10.1103/PhysRevLett.103.185701]. The x-ray diffraction patterns of CO2-II above 15 GPa indicate the presence of a large orthorhombic microstrain. Carrying out density functional theory calculations of the elastic tensor and stress-strain relation, we interpret this as due to the softness of the crystal against deviatoric stress in the [110] and symmetry-related directions. Unlike the other dioxides of the group-14 elements, there is however no mechanical or dynamical instability of the P42/mnm structure in CO2 up to 57.5 GPa at 295 K, and therefore no symmetry lowering to Pnnm.

  15. Phase transformation in hexagonal ErMnO3 under high pressure

    Science.gov (United States)

    Lin, Chuanlong; Liu, Jing; Li, Xiaodong; Li, Yanchun; Chu, Shenqi; Xiong, Lun; Li, Rui

    2012-12-01

    The pressure-induced phase transition of the hexagonal manganite ErMnO3 has been investigated using the synchrotron x-ray diffraction technique up to 57.6 GPa in a diamond anvil cell. The hexagonal structure exhibits anisotropic compression behavior. The bulk modulus (B0) is 168(3) GPa with B0' = 4.0 (fixed). At room temperature, ErMnO3 undergoes a hexagonal-to-orthorhombic phase transition at ˜20.2 GPa, but coexists with the orthorhombic phase up to the highest pressure of 57.6 GPa. When laser-heated to 1500-2000 K, the hexagonal ErMnO3 transforms to a denser orthorhombic perovskite structure completely at ˜17 GPa, accompanied by ˜11% volume reduction. The distortion and tilts of the octahedra MnO6 in the orthorhombic structure decrease with increasing pressure. The bulk modulus of the orthorhombic structure is 214(4) GPa with B0' = 4.0 (fixed), larger than that of the hexagonal structure. The orthorhombic structure ErMnO3 is stable at least up to ˜45 GPa and can be quenched.

  16. Collapsed tetragonal phase and superconductivity of BaFe[subscript 2]As[subscript 2] under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Uhoya, Walter; Stemshorn, Andrew; Tsoi, Georgiy; Vohra, Yogesh K.; Sefat, Athena S.; Sales, Brian C.; Hope, Kevin M.; Weir, Samuel T. (UAB); (ORNL); (LLNL); (Montevallo)

    2010-11-12

    High pressure x-ray diffraction and electrical resistance measurements have been carried out on BaFe{sub 2}As{sub 2} to a pressure of 35 GPa and temperature of 10 K using a synchrotron source and designer diamond anvils. At ambient temperature, a phase transition from the tetragonal phase to a collapsed tetragonal (CT) phase is observed at 17 GPa under nonhydrostatic conditions as compared to 22 GPa under hydrostatic conditions. The superconducting transition temperature increases rapidly with pressure up to 34 K at 1 GPa and decreases gradually with a further increase in pressure. Our results suggest that T{sub C} falls below 10 K in the pressure range of 16-30 GPa, where CT phase is expected to be stable under high-pressure and low-temperature conditions.

  17. New high-pressure phase of MgH2: An ab initio constant-pressure study

    Science.gov (United States)

    Durandurdu, Murat

    2014-02-01

    The stability of magnesium hydride (MgH2) at high pressure is studied using a constant-pressure ab initio technique. Two phase transformations are successfully observed through the simulations. The rutile structure undergoes a phase transformation into a CaCl2-type phase. Further increase in pressure results into a first-order phase transition into an orthorhombic state within Pbcm symmetry. This phase can be considered as a distorted CaF2-type crystal and does not correspond to the previously proposed MgH2 phases. The transformation mechanism of the CaCl2-Pbcm phase change at the atomistic level is successfully characterized and it is found that the CaCl2-to-Pbcm phase change proceeds via an ideal CaF2-type intermediate phase. These phase transformations are also analyzed using total energy-volume calculations.

  18. The High-Pressure Phase of MgB2C2

    NARCIS (Netherlands)

    Woerle, Michael; Fischbach, Urs; Widmer, Daniel; Krumeich, Frank; Nesper, Reinhard; Evers, Juergen; Stalder, Roland; Ulmer, Peter

    2010-01-01

    A high-pressure modification of MgB2C2 was synthesized and structurally characterized. The compound crystallizes in the orthorhombic space group Pnnm, with the lattice parameters a = 7.19633(3) angstrom, b = 4.61791(13) angstrom and c = 2.77714(8) angstrom. The compound contains heterographene B-C n

  19. In Situ Observations of Thermoreversible Gelation and Phase Separation of Agarose and Methylcellulose Solutions under High Pressure.

    Science.gov (United States)

    Kometani, Noritsugu; Tanabe, Masahiro; Su, Lei; Yang, Kun; Nishinari, Katsuyoshi

    2015-06-04

    Thermoreversible sol-gel transitions of agarose and methylcellulose (MC) aqueous solutions on isobaric cooling or heating under high pressure up to 400 MPa have been investigated by in situ observations of optical transmittance and falling-ball experiments. For agarose, which undergoes the gelation on cooling, the application of pressure caused a gradual rise in the cloud-point temperature over the whole pressure range examined, which is almost consistent with the pressure dependence of gelling temperature estimated by falling-ball experiments, suggesting that agarose gel is stabilized by compression and that the gelation occurs nearly in parallel with phase separation under ambient and high-pressure conditions. For MC, which undergoes the gelation on heating, the cloud-point temperature showed a slight rise with an initial elevation of pressure up to ∼150 MPa, whereas it showed a marked depression above 200 MPa. In contrast, the gelling temperature of MC, which is nearly identical to the cloud-point temperature at ambient pressure, showed a monotonous rise with increasing pressure up to 350 MPa, which means that MC undergoes phase separation prior to gelation on heating under high pressure above 200 MPa. Similar results were obtained for the melting process of MC gel on cooling. The unique behavior of the sol-gel transition of MC under high pressure has been interpreted in terms of the destruction of hydrophobic hydration by compression.

  20. Theoretical calculations of the high-pressure phases of ZnF2 and CdF2

    Science.gov (United States)

    Wu, X.; Wu, Z.

    2006-04-01

    First-principles calculations based on density functional theory were used to study the high-pressure phases of both ZnF2 and CdF2. We found that the sequence of the pressure-induced phase transitions is: Rutile (P42/mnm) ↦ CaCl2 (Pnnm) ↦ PdF2 (Pa-3) and CaF2 (Fm3m) ↦ PbCl2 (Pnma) ↦ Ni2In (P63/mmc) for ZnF2 and CdF2 respectively. In ZnF2 the behavior of the ground-state total energy, of the Gibbs free energy and of the lattice constant vs. pressure shown that the phase transition at 4 GPa from the rutile-type phase to the CaCl2-type phase is a second-order phase transition. The mechanism of the structural change was also revealed by the transition from the PbCl2-type phase to the Ni2In-type phase in CdF2. Moreover, the high-pressure behavior of divalent metal fluorides was compared and discussed.

  1. Development and testing of a high-pressure downhole pump for jet-assist drilling. Topical report, Phase II

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-10-01

    The goal of jet-assisted drilling is to increase the rate of penetration (ROP) in deeper gas and oil wells, where the rocks become harder and more difficult to drill. Increasing the ROP can result in fewer drilling days, and therefore, lower drilling cost. In late 1993, FlowDril and the Gas Research Institute (GRI) began a three-year development of a down hole pump (DHP{reg_sign}) capable of producing 30,000 psi out pressure to provide the high-pressure flow for high-pressure jet-assist of the drill bit. The U.S. Department of Energy (DOE) through its Morgantown, WV (DOE-Morgantown) field office, joined with GRI and FlowDril to develop and test a second prototype designed for drilling in 7-7/8 inch holes. This project, {open_quotes}Development and Testing of a High-Pressure Down Hole Pump for Jet-Assist Drilling,{close_quotes} is for the development and testing of the second prototype. It was planned in two phases. Phase I included an update of a market analysis, a design, fabrication, and an initial laboratory test of the second prototype. Phase II is continued iterative laboratory and field developmental testing. This report summarizes the results of Phase II. In the downhole pump approach shown in the following figure, conventional drill pipe and drill collars are used, with the DHP as the last component of the bottom hole assembly next to the bit. The DHP is a reciprocating double ended, intensifier style positive displacement, high-pressure pump. The drive fluid and the high-pressure output fluid are both derived from the same source, the abrasive drilling mud pumped downhole through the drill string. Approximately seven percent of the stream is pressurized to 30,000 psi and directed through a high-pressure nozzle on the drill bit to produce the high speed jet and assist the mechanical action of the bit to make it drill faster.

  2. Modelling ruptures of buried high pressure dense phase CO2 pipelines in carbon capture and storage applications - Part I. Validation

    OpenAIRE

    Wareing, CJ; Fairweather, M.; Falle, SAEG; Woolley, RM

    2015-01-01

    Carbon dioxide (CO2) capture and storage presents a short-term option for significantly reducing the amount of CO2 released into the atmosphere and mitigating the effects of climate change. To this end, National Grid initiated the COOLTRANS research programme to consider the pipeline transportation of high pressure dense phase CO2, including the development and application of a mathematical model for predicting the sonic near-field dispersion of pure CO2 following the venting or failure of su...

  3. Monitoring Rates and Heterogeneity of High-Pressure Germination of Bacillus Spores by Phase-Contrast Microscopy of Individual Spores

    Science.gov (United States)

    2014-01-01

    SECURITY CLASSIFICATION OF: The germination of multiple individual Bacillus subtilis spores by a high pressure (HP) of 140-150 (unless noted...otherwise) megaPascals (MPa) that activates spore germinant receptors (GRs) was monitored by phase contrast microscopy in a diamond anvil cell. Major...conclusions were that: i) >95% of spores germinated in 40 min; ii) individual spore’s HP germination kinetics were very similar to those for nutrient

  4. Stability of rhombohedral phases in vanadium at high-pressure and high-temperature: first-principles investigations

    CERN Document Server

    Wang, Yi X; Chen, Xiang R; Geng, Hua Y

    2016-01-01

    The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is revisited by using density functional theory. At finite temperatures, a novel transition of rhombohedral phases back to BCC phase induced by thermal electrons is discovered. This reentrant transition is found not driven by phonons, instead it is the electronic entropy that stabilizes the latter phase, which is totally out of expectation. Parallel to this transition, we find a peculiar and strong increase of the shear modulus C44 with increasing temperature. It is counter-intuitive in the sense that it suggests an unusual harding mechanism of vanadium by temperature. With these stability analyses, the high-pressure and finite-temperature phase diagram of vanadium is proposed. Furthermore, the dependence of the stability of RH phases on the Fermi energy and chemical environment is investigated. The results demonstrate that the position o...

  5. High-pressure Raman investigations of phase transformations in pentaerythritol (C(CH sub 2 OH) sub 4)

    CERN Document Server

    Bhattacharya, T

    2002-01-01

    Our high-pressure Raman scattering experiments on pentaerythritol (C(CH sub 2 OH) sub 4) show that this compound undergoes at least three phase transformations up to 25 GPa. Splitting of various modes at approx 6.3, approx 8.2 and 10 GPa suggests that these phase transformations result in lowering of crystalline symmetry. A very small discontinuous change in slope of most of the Raman-active modes is observed at 0.3 GPa. However, no other signature of a phase transition was observed at this pressure. The observed correlation of the pressures for the onset of the two phase transformations with the limiting values of the distances between various non-bonded atoms in the parent phase suggests that the molecular rearrangements across the phase transformations are not very drastic. In addition, our earlier Fourier transform infrared and present Raman investigations indicate that high-pressure compression leads to increase in strength of the hydrogen bond present in this compound.

  6. Ionic and superionic phases in ammonia dihydrate N H3.2 H2O under high pressure

    Science.gov (United States)

    Jiang, Xue; Wu, Xue; Zheng, Zhaoyang; Huang, Yingying; Zhao, Jijun

    2017-04-01

    Water and ammonia have long been seen as the main species of extraterrestrial space, especially on solar giants, moons, comets, and numerous extrasolar planets. The phases formed by their admixtures under temperature and pressure conditions of the giant planets are important for understanding many observable properties (gravitational moments, atmospheric composition, and magnetic field). Here we employ a Monte Carlo packing algorithm combined with first-principles calculations to search the low-energy crystal structures of ammonia dihydrate (ADH). At high pressure above 11.81 GPa, we predict an unusual ionic phase (tetragonal, I 41c d ) consisting of three alternating layers of H2O ,NH4+ , and O H- . The occurrence of ionic phase is attributed to the NH4+ and O H- electrostatic interaction induced volume reduction, which lowers the energy barrier of molecular to ionic phase transition. Analysis of proton transfer under pressure further supports the transformation mechanism between molecular and ionic phase. According to the mobility of hydrogen atoms from ab initio molecular dynamics, this ionic crystal will transform into a superionic phase under high temperature and high pressure. The existence of ionic or superionic ADH may have important implications for understanding the interiors of Neptune, Uranus, and many extrasolar planets.

  7. Theoretical Study of the High-Pressure Isosymmetric Phase Transition in Lead Fluoride, PbF2

    Science.gov (United States)

    Dutta, R.; Stan, C. V.; White, C.; Duffy, T. S.

    2016-12-01

    Under compression many AX2 compounds including the alkaline earth fluorides follow a canonical transition sequence from the fluorite-type (Coordination Number, CN = 8) to the cotunnite-type (CN = 9) to the Ni2In-type phase (CN = 11). Lead fluoride is instead reported to undergo an unusual isosymmetric phase transition from the cotunnite phase to a "Co2Si-like" phase (9-fold coordination) at 10 GPa1. Previous theoretical calculations2 have reported that the Ni2In-type structure should be stable, but this phase has not been observed experimentally. In our previous experimental study, we examined the high-pressure behavior of PbF2 using in-situ synchrotron x-ray diffraction to 70 GPa. Here we use theoretical density functional theory calculations to better understand the high-pressure behavior of this material. The calculated lattice parameters display highly anomalous trends from 9-21 GPa, consistent with experiments. Experimental evidence for a transition to a Co2Si-like phase was based solely on lattice parameter systematics. Here we use electron density calculations, to directly show that the high-pressure phase is Co2Si-type. Our calculations also reveal the detailed atomic rearrangements associated with the development of an extra Pb-F bond in the high-pressure phase. At P > 9 GPa, both the lead and fluorine ions begin to reorient themselves as an additional fluorine atom, initially outside the 9-fold coordination polyhedron of cotunnite, approaches it. The transition regime from 9 to 21 GPa is marked by continuous atomic movements leading to anomalous behavior of the lattice parameters and compressibilities. At P 21 GPa, the transformation to the Co2Si-type structure is completed with an increase in the coordination number from 9 to 10. References1Haines, J. M. Léger, and O. Schulte, Phys. Rev. B 57, 7551 (1998). 2A. Costales, M. A. Blanco, R. Pandey, and J. M. Recio, Phys. Rev. B 61, 11359 (2000). 3W. Jeitschko, Acta Crystallogr. Sect. B 24, 930 (1968).

  8. A new experimental setup for the liquid-solid phase transition determination in crude oils under high pressure conditions

    Energy Technology Data Exchange (ETDEWEB)

    A. Rizzo; H. Carrier; J. Castillo; S. Acevedo; J. Pauly [UNEXPO - Vicerectorado Barquisimeto (Venezuela). Departamento de Ingeniera Quimica

    2007-08-15

    A high pressure apparatus based on two sapphire windows high pressure cell coupled with a detection system of the reflected and refracted light intensities coming from a laser beam was designed to determine the phase transitions by the measurement of the light intensity change. The setup was used to measure the wax disappearance temperature under pressure up to 100 MPa in pure component, synthetic complex mixtures made up of distributions of n-paraffins ranging from n-C{sub 20} to n-C{sub 42}. Finally a real stabilized condensate was successfully investigated and the sensitivity of the detection system was demonstrated on a dark crude oil. 30 refs., 10 figs., 1 tab.

  9. Influence of the high pressure torsion die geometry on the allotropic phase transformations in pure Zr

    Energy Technology Data Exchange (ETDEWEB)

    Zhilyaev, A.P. [Centro Nacional de Investigaciones Metalurgicas (CENIM), CSIC, 28040 Madrid (Spain); Institute for Metals Superplasticity Problems, RAS, 450001 Ufa (Russian Federation); Galvez, F. [ETS Ingenieros de Caminos, Universidad Politecnica de Madrid, 28040 Madrid (Spain); Sharafutdinov, A. [Innovation Scientific Technology Center ' Iskra' , 450000 Ufa (Russian Federation); Perez-Prado, M.T., E-mail: teresa.perez.prado@imdea.org [Madrid Institute for Advanced Studies of Materials (IMDEA-Materials), C/Profesor Aranguren s/n, 28040 Madrid (Spain)

    2010-06-25

    The effect of the press geometry in the {alpha} to {omega} + {beta} transformation in pure Zr by high pressure torsion (HPT) was investigated. Specimens were processed in constrained and unconstrained setups using a wide range of applied pressures and 5 anvil turns. The resulting microstructures were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM and HRTEM) and electron backscatter diffraction (EBSD). Microhardness distributions were measured for each condition. The transformation kinetics and the stability of the fabricated nanostructures are enhanced when using an unconstrained setup. In the samples processed by constrained HPT the full transformation does not take place even at the highest pressures applied. Additionally, post-processing room temperature grain growth of some of the remaining nanocrystalline {alpha}-Zr grains with (0 0 0 1) orientations occurs, leading to a significant decrease in hardness. HRTEM allowed confirming the presence of pure {beta}-Zr.

  10. Structural analysis of a high-pressure amorphous phase of SnI sub 4

    CERN Document Server

    Ohmura, A; Sato, K; Ogawa, C; Isshiki, M; Ohishi, Y

    2002-01-01

    We have performed a high-pressure synchrotron x-ray diffraction study of a metallic amorphous state in SnI sub 4 induced by pressure. The Faber-Ziman structure factor S(Q) was obtained from diffraction intensities measured at pressures between 25 and 65 GPa. The first peak in S(Q) is relatively intense and sharp and the second peak is overlapped with the third one. Such features are also found in S(Q) for pure metallic glasses of Ni and Fe at 1 atm but not in molecular liquids. The obtained reduced radial distribution function g(r) shows no evidence for the presence of the SnI sub 4 molecules in the metallic amorphous state.

  11. Structural and magnetic phase transitions in gadolinium under high pressures and low temperatures

    Science.gov (United States)

    Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.; Vohra, Yogesh K.

    2014-10-01

    High pressure structural transition studies have been carried out on rare earth metal gadolinium in a diamond anvil cell at room temperature to 169 GPa. Gadolinium has been compressed to 38% of its initial volume at this pressure. With increasing pressure, a crystal structure sequence of hcp → Sm-type → dhcp → fcc → dfcc → monoclinic has been observed in our studies on gadolinium. The measured equation of state of gadolinium is presented to 169 GPa at ambient temperature. Magnetic ordering temperature of gadolinium has been studied using designer diamond anvils to a pressure of 25 GPa and a temperature of 10 K. The magnetic ordering temperature has been determined from the four-point electrical resistivity measurements carried out on gadolinium. Our experiments show that the magnetic transition temperature decreases with increasing pressure to 19 GPa and then increases when gadolinium is subjected to higher pressures.

  12. High-pressure phase equilibria for the carbon dioxide + 3-pentanol and carbon dioxide + 3-pentanol + water systems

    Energy Technology Data Exchange (ETDEWEB)

    Lee, H.S.; Mun, S.Y.; Lee, H. [Korea Advanced Inst. of Science and Technology, Taejon (Korea, Republic of). Dept. of Chemical Engineering

    1999-05-01

    High-pressure vapor-liquid equilibria for the binary carbon dioxide + 3-pentanol system were measured at 313.2 K. The phase equilibrium apparatus used in this work was of the circulation type in which the coexisting phases were recirculated, on-line sampled, and analyzed. The critical pressure and corresponding mole fraction of carbon dioxide at 313.2 K were found to be 8.22 MPa and 0.974, respectively, for this binary system. The phase equilibria for the ternary carbon dioxide + 3-pentanol + water system were also measured at 313.2 K and pressures of 2.00, 4.00, 6.00, 8.00, and 8.25 MPa. This ternary system showed the liquid-liquid-vapor (LLV) phase behavior over the range of pressure up to the critical pressure of 8.25 MPa. The binary equilibrium data were all reasonably well-correlated with the Redlich-Kwong, Soave-Redlich-Kwong, Peng-Robinson, and Patel-Teja equations of state incorporated with the eight different mixing rules: the van der Waals, Panagiotopoulos-Reic, and six modified Huron-Vidal mixing rules with UNIQUAC parameters. For the prediction of high-pressure phase equilibria for the systems containing carbon dioxide and alcohols, the SRK-MHV2 might reproduce many features of the measured behavior although further tests are needed with other systems.

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

    Energy Technology Data Exchange (ETDEWEB)

    Dabhi, Shweta [Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar 364001 (India); Mankad, Venu [Central Institute of Plastic Engineering and Technology, Ahmedabad (India); Jha, Prafulla K., E-mail: prafullaj@yahoo.com [Department of Physics, Faculty of Science, The M.S. University of Baroda, Vadodara 390002 (India)

    2014-12-25

    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{sup 3} law.

  14. Two-phase convection in the high-pressure ice layer of the large icy moons: geodynamical implications

    Science.gov (United States)

    Kalousova, K.; Sotin, C.; Tobie, G.; Choblet, G.; Grasset, O.

    2015-12-01

    The H2O layers of large icy satellites such as Ganymede, Callisto, or Titan probably include a liquid water ocean sandwiched between the deep high-pressure ice layer and the outer ice I shell [1]. It has been recently suggested that the high-pressure ice layer could be decoupled from the silicate core by a salty liquid water layer [2]. However, it is not clear whether accumulation of liquids at the bottom of the high-pressure layer is possible due to positive buoyancy of water with respect to high-pressure ice. Numerical simulation of this two-phase (i.e. ice and water) problem is challenging, which explains why very few studies have self-consistently handled the presence and transport of liquids within the solid ice [e.g. 3]. While using a simplified description of water production and transport, it was recently showed in [4] that (i) a significant fraction of the high-pressure layer reaches the melting point and (ii) the melt generation and its extraction to the overlying ocean significantly influence the global thermal evolution and interior structure of the large icy moons.Here, we treat the high-pressure ice layer as a compressible mixture of solid ice and liquid water [5]. Several aspects are investigated: (i) the effect of the water formation on the vigor of solid-state convection and its influence on the amount of heat that is transferred from the silicate mantle to the ocean; (ii) the fate of liquids within the upper thermal boundary layer - whether they freeze or reach the ocean; and (iii) the effect of salts and volatile compounds (potentially released from the rocky core) on the melting/freezing processes. Investigation of these aspects will allow us to address the thermo-chemical evolution of the internal ocean which is crucial to evaluate the astrobiological potential of large icy moons. This work has been performed at the Jet Propulsion Laboratory, California Institute of Technology, under contract to NASA. [1] Hussmann et al. (2007), Treatise of

  15. Density-functional approach to the valence change in SmS: Normal and high-pressure phases

    Science.gov (United States)

    Schumann, R.; Richter, M.; Steinbeck, L.; Eschrig, H.

    1995-09-01

    The electronic structure of SmS in dependence of the lattice constant is calculated by means of density-functional theory. The local-density approximation (LDA) to the exchange and correlation potential is employed. The 4f electrons, however, are treated in three different ways, viz., (i) as localized core states, (ii) as extended band states, and (iii) as self-interaction corrected (SIC) band states. While the experimentally observed Sm valency of normal state SmS (black phase) cannot be described by methods (i) and (ii) the SIC calculations are consistent with the measured value. For pressures above 30 kbar, method (ii) agrees well with the observed Sm valency, whereas methods (i) and (iii) fail. Therefore we conclude that the phase transition in SmS is very similar to the α-γ transition in Ce metal. The SIC band structure shows the splitting between the occupied and empty 4f states due to the large on-site electron correlation. The Fermi level ɛF is situated in the gap between the S 3p states and the Sm band states mainly of 5d character. In the high-pressure phase the 4f states presumably become delocalized, resulting in vanishing self-interaction corrections. Therefore the uncorrected LDA results are appropriate for the high-pressure phase.

  16. High-pressure structural phase transitions in chromium-doped BaFe[subscript 2]As[subscript 2

    Energy Technology Data Exchange (ETDEWEB)

    Uhoya, W.O.; Montgomery, J.M.; Samudrala, G.K.; Tsoi, G.M.; Vohra, Y.K.; Weir, S.T.; Sefat, A.S. (UAB); (LLNL); (ORNL)

    2012-10-23

    We report on the results from high pressure x-ray powder diffraction and electrical resistance measurements for hole doped BaFe{sub 2-x}Cr{sub x}As{sub 2} (x = 0, 0.05, 0.15, 0.4, 0.61) up to 81 GPa and down to 10 K using a synchrotron source and diamond anvil cell (DAC). At ambient temperature, an isostructural phase transition from a tetragonal (T) phase (I4/mmm) to a collapsed tetragonal (CT) phase is observed at 17 GPa. This transition is found to be dependent on ambient pressure unit cell volume and is slightly shifted to higher pressure upon increase in the Cr-doping. Unlike BaFe{sub 2}As{sub 2} which superconduct under high pressure, we have not detected any evidence of pressure induced superconductivity in chromium doped samples in the pressure and temperature range of this study. The measured equation of state parameters are presented for both the tetragonal and collapsed tetragonal phases for x = 0.05, 0.15, 0.40 and 0.61.

  17. A new aluminocalcic high-pressure phase as a possible host of calcium and aluminium in the lower mantle

    Science.gov (United States)

    Madon, M.; Castex, J.; Peyronneau, J.

    1989-11-01

    To study the possibility of host minerals alternative to the perovskite structure for the large cations in the deep mantle, natural (M/0.88/, Ca/0.12/)Al2Si3O12 garnets (with M = Mg, Fe, or Mn) at high pressure and high temperature were transformed in a laser-heated diamond-anvil cell. The quenched products were studied by analytical TEM, revealing the presence of a new phase with a composition close to (Ca/0.5/, M/0.5/)Al2Si2O8. High-pressure experiments performed with a glass of similar composition, (Ca/0.5/, Mg/0/5/)Al2Si2O8, confirm the existence of this new phase at a pressure of 50 GPa. The cell dimensions and stoichiometry of this new phase how strong similarities to those of the hollandite structure. Depending on the chemical composition of the lower mantle, this aluminocalcic phase could be the second or the third most abundant constituent of the lower mantle, in which case the abundance of CaSiO3 perovskite would be negligible.

  18. Phase equilibria in fluid mixtures at high pressures - The He-CH4 system.

    Science.gov (United States)

    Streett, W. B.; Erickson, A. L.; Hill, J. L. E.

    1972-01-01

    An experimental study of phase equilibria in the He-CH4 system has been carried out over the temperature range 95 to 290 K and at pressures to 10,000 atm. The experimental results consist of equilibrium phase composition for twenty-eight isotherms in the region of coexistence of two fluid phases, together with the pressure-temperature trace of the three-phase boundary at which a CH4-rich solid phase is in equilibrium with the two fluid phases. The system exhibits a fluid-fluid phase separation which persists to temperatures and pressures beyond the range of this experiment. These findings are relevant to problems of deep atmosphere and interior structures in the outer planets.-

  19. Phase Transition and Optical Properties of Solid Oxygen under High Pressure: A Density Functional Theory Study

    Institute of Scientific and Technical Information of China (English)

    LIU Yan-Hui; TIAN Fu-Bo; MA Yan-Ming; HE Zhi; CUI Tian; LIU Bing-Bing; ZOU Guang-Tian

    2008-01-01

    Crystal structures and optical properties of the δ-O,2 phase and the ε-O,8 phase have been investigated by using the ab initio pseudopotential plane-wave method. It is found that the phase transition is of the first order with a discontinuous volumetric change from the antiferromagnetic δ-O,2 phase to the nonmagnetic ε-O8 phase, consistent with the experimental findings. The energy band calculations show that the direct band gap changes into an indirect band gap after the phase transition. The apparent change in the optical properties can be used for identifying the phase transition from δ-O2 to ε-O,8.

  20. Structure of intermediate phase II of LiNH2 under high pressure.

    Science.gov (United States)

    Yamawaki, Hiroshi; Fujihisa, Hiroshi; Gotoh, Yoshito; Nakano, Satoshi

    2014-08-21

    A new intermediate phase (phase II) was found between phases I and III in LiNH2 in the pressure range of 10 to 13 GPa through the analysis of infrared and powder X-ray diffraction measurements to 25 GPa at room temperature. This result agreed with the prediction of a stable phase between phases I and III through theoretical calculations. Powder X-ray diffraction measurement and DFT calculation showed that this phase has a monoclinic structure with space group C2/c (Z = 8), which is the same structure as that of a slightly tilted crystal lattice of the Fddd structural model. The enthalpy of the C2/c structure was also found to be almost the same as that of the Fddd structure.

  1. High-temperature and high-pressure phase transitions in uranium

    Science.gov (United States)

    Bouchet, J.; Bottin, F.

    2017-02-01

    The phase diagram of uranium has been explored up to 100 GPa and 2000 K by means of ab initio molecular dynamics (AIMD) simulations. The lattice dynamics and energetics of the stable phases observed experimentally in this range of pressure and temperature are studied in this work. The phonon spectra of the α and γ phases are shown to evolve strongly as a function of temperature, unveiling the huge anharmonic effects present in this material. If the elastics constants and the bulk and shear moduli of the γ phase do not disclose any temperature effects, the shear modulus of the α phase decreases strongly as a function of temperature. Using the pressure- and temperature-dependent vibrational density of states and the Gibbs free energy of these two structures, we found a line transition between the α and γ phases which slightly underestimates the experimental one. Coherently with experiments, the bct structure is never found stable between 0 and 100 GPa.

  2. High-pressure phase of the cubic spinel NiMn2O4

    DEFF Research Database (Denmark)

    Åsbrink, S.; Waskowska, A.; Olsen, J. Staun

    1998-01-01

    It has been observed that the fee spinel NiMn2O4 transforms to a tetragonal structure at about 12 GPa. The tetragonal phase does not revert to the cubic phase upon decompression and its unit-cell constants at ambient pressure are a(0)=8.65(8) and c(0)=7.88(15) Angstrom (distorted fee). Within thr......). The bulk modulus of the cubic phase is 206(4) GPa....

  3. Real-Time Optical Monitoring of Flow Kinetics and Gas Phase Reactions Under High-Pressure OMCVD Conditions

    Science.gov (United States)

    Dietz, N.; McCall, S.; Bachmann, K. J.

    2001-01-01

    This contribution addresses the real-time optical characterization of gas flow and gas phase reactions as they play a crucial role for chemical vapor phase depositions utilizing elevated and high pressure chemical vapor deposition (HPCVD) conditions. The objectives of these experiments are to validate on the basis of results on real-time optical diagnostics process models simulation codes, and provide input parameter sets needed for analysis and control of chemical vapor deposition at elevated pressures. Access to microgravity is required to retain high pressure conditions of laminar flow, which is essential for successful acquisition and interpretation of the optical data. In this contribution, we describe the design and construction of the HPCVD system, which include access ports for various optical methods of real-time process monitoring and to analyze the initial stages of heteroepitaxy and steady-state growth in the different pressure ranges. To analyze the onset of turbulence, provisions are made for implementation of experimental methods for in-situ characterization of the nature of flow. This knowledge will be the basis for the design definition of experiments under microgravity, where gas flow conditions, gas phase and surface chemistry, might be analyzed by remote controlled real-time diagnostics tools, developed in this research project.

  4. Structural phase transition and elastic properties of thorium pnictides at high pressure

    Indian Academy of Sciences (India)

    Kuldeep Kholiya; B R K Gupta

    2007-04-01

    In the present paper we have pointed out the weaknesses of the approach by Aynyas et al [1] to study the structural phase transition and elastic properties of thorium pnictides. The calculated values of phase transition pressure and other elastic properties using the realistic and actual approach are also given and compared with the experimental and previous theoretical work.

  5. Stability of the high-pressure body-centered-cubic phase of helium

    NARCIS (Netherlands)

    Frenkel, D.

    1986-01-01

    This paper report absolute free-energy calculations of the fluid, body-centered-cubic, and face-centered-cubic phases of helium at T=327.04 K. We find that at and around this temperature the model potential proposed by Aziz et al. doe not yield a stable bcc phase. Quantum corrections do not alter th

  6. Stability of the high-pressure body-centered-cubic phase of helium

    OpenAIRE

    Frenkel, D.

    1987-01-01

    This paper report absolute free-energy calculations of the fluid, body-centered-cubic, and face-centered-cubic phases of helium at T=327.04 K. We find that at and around this temperature the model potential proposed by Aziz et al. doe not yield a stable bcc phase. Quantum corrections do not alter this conclusion

  7. High-pressure phase transitions in rare earth metal thulium to 195 GPa.

    Science.gov (United States)

    Montgomery, Jeffrey M; Samudrala, Gopi K; Tsoi, Georgiy M; Vohra, Yogesh K

    2011-04-20

    We have performed image plate x-ray diffraction studies on a heavy rare earth metal, thulium (Tm), in a diamond anvil cell to a pressure of 195 GPa and volume compression V/V₀ = 0.38 at room temperature. The rare earth crystal structure sequence, hcp →Sm-type→ dhcp →fcc → distorted fcc, is observed in Tm below 70 GPa with the exception of a pure fcc phase. The focus of our study is on the ultrahigh-pressure phase transition and Rietveld refinement of crystal structures in the pressure range between 70 and 195 GPa. The hexagonal hR-24 phase is seen to describe the distorted fcc phase between 70 and 124 GPa. Above 124 ± 4 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of -1.5%. The equation of state data shows rapid stiffening above the phase transition at 124 GPa and is indicative of participation of f-electrons in bonding. We compare the behavior of Tm to other heavy rare-earths and heavy actinide metals under extreme conditions of pressure.

  8. Synthesis of new Diamond-like B-C Phases under High Pressure and Temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Ming, L. C. [University of Hawaii; Zinin, P. V. [University of Hawaii; Sharma, S. K. [University of Hawaii

    2014-04-22

    A cubic BC3 (c-BC3) phase was synthesized by direct transformation from graphitic phases at a pressure of 39 GPa and temperature of 2200 K in a laser-heated diamond anvil cell (DAC). A combination of x-ray diffraction (XRD), electron diffraction (ED), transmission electron microscopy (TEM) imaging, and electron energy loss spectroscopy (EELS) measurements lead us to conclude that the obtained phase is hetero-nano-diamond, c-BC3. The EELS measurements show that the atoms inside the cubic structure are bonded by sp3 bonds.

  9. High-pressure synchrotron x-ray diffraction and infrared microspectroscopy: applications to dense hydrous phases

    CERN Document Server

    Liu, Z; Yang, H; Mao Ho Kwang; Hemley, R J

    2002-01-01

    Synchrotron x-ray diffraction (XRD) and infrared (IR) absorption spectra of hydrous and 'anhydrous' forms of phase X were measured to 30 GPa at room temperature. Three OH stretching modes were found in the hydrous phase, and surprisingly one sharp OH mode was observed in the previously characterized anhydrous phase. All OH stretching modes soften and broaden with increasing pressure and become very weak above approx 20 GPa. XRD indicates that the crystal structure remains stable up to 30 GPa. Combining IR absorption and XRD results, the behaviour is attributed to pressure-induced distortion of the Si sub 2 O sub 7 groups and disorder of the hydrogen atoms. The bulk moduli of the hydrous and 'anhydrous' phases are in the region of 74 GPa.

  10. In situ observations of a high-pressure phase of H2O ice

    Science.gov (United States)

    Chou, I.-Ming; Blank, J.G.; Goncharov, A.F.; Mao, Ho-kwang; Hemley, R.J.

    1998-01-01

    A previously unknown solid phase of H2O has been identified by its peculiar growth patterns, distinct pressure-temperature melting relations, and vibrational Raman spectra. Morphologies of ice crystals and their pressure-temperature melting relations were directly observed in a hydrothermal diamond-anvil cell for H2O bulk densities between 1203 and 1257 kilograms per cubic meter at temperatures between -10??and 50??C. Under these conditions, four different ice forms were observed to melt: two stable phases, ice V and ice VI, and two metastable phases, ice IV and the new ice phase. The Raman spectra and crystal morphology are consistent with a disordered anisotropic structure with some similarities to ice VI.

  11. 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.

  12. High-pressure phases of uranium monophosphide studied by synchrotron x-ray diffraction

    DEFF Research Database (Denmark)

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

    1988-01-01

    X-ray diffraction studies have been performed on UP powder for pressures up to 51 GPa using synchrotron radiation and a diamond-anvil cell. At ambient pressure UP has the rocksalt structure. The bulk modulus has been determined to B0=102(4) GPa and its pressure derivative to B0’=4.0(8). The cubic...... phase has been found to transform to a new phase, UP II, at about 10 GPa. UP II can be characterized by a rhombohedral Bravais lattice. UP II transforms to an orthorhombic phase, UP III, at 28 GPa. No volume change has been observed at the two transitions. The influence of the 5f electrons...

  13. Spectroscopic Study of the Effects of Pressure Media on High-Pressure Phase Transitions in Natrolite

    Energy Technology Data Exchange (ETDEWEB)

    D Liu; W Lei; Z Liu; Y Lee

    2011-12-31

    Structural phase transitions in natrolite have been investigated as a function of pressure and different hydrostatic media using micro-Raman scattering and synchrotron infrared (IR) spectroscopy. Natrolite undergoes two reversible phase transitions at 0.86 and 1.53 GPa under pure water pressure medium. These phase transitions are characterized by the changes in the vibrational frequencies of four- and eight-membered rings related to the variations in the bridging T-O-T angles and the geometry of the elliptical eight-ring channels under pressure. Concomitant to the changes in the framework vibrational modes, the number of the O-H stretching vibrational modes of natrolite changes as a result of the rearrangements of the hydrogen bonds in the channels caused by a successive increase in the hydration level under hydrostatic pressure. Similar phase transitions were also observed at relatively higher pressures (1.13 and 1.59 GPa) under alcohol-water pressure medium. Furthermore, no phase transition was found up to 2.52 GPa if a lower volume ratio of the alcohol-water to natrolite was employed. This indicates that the water content in the pressure media plays a crucial role in triggering the pressure-induced phase transitions in natrolite. In addition, the average of the mode Grueneisen parameters is calculated to be about 0.6, while the thermodynamic Grueneisen parameter is found to be 1.33. This might be attributed to the contrast in the rigidity between the TO{sub 4} tetrahedral primary building units and other flexible secondary building units in the natrolite framework upon compression and subsequent water insertion.

  14. Compressibility of the high-pressure rocksalt phase of ZnO

    DEFF Research Database (Denmark)

    Recio, J.M.; Blanco, M.A.; Luana, V.

    1998-01-01

    We report the results of a combined experimental and theoretical investigation on the stability and the volume behavior under hydrostatic pressure of the rocksalt (B1) phase of ZnO. Synchrotron-radiation x-ray powder-diffraction data are obtained from 0 to 30 GPa. Static simulations of the ZnO B1...... in the range of 160-194 GPa. For its zero-pressure first derivative, the experimental and theoretical data yield a value of 4.4+/-1.0. Overall, our results show that the ZnO B1 phase is slightly more compressible than previously reported. [S0163-1829(98)07537-7]....

  15. Phase relation of CaSO4 at high pressure and temperature up to 90 GPa and 2300 K

    Science.gov (United States)

    Fujii, Taku; Ohfuji, Hiroaki; Inoue, Toru

    2016-05-01

    Calcium sulfate (CaSO4), one of the major sulfate minerals in the Earth's crust, is expected to play a major role in sulfur recycling into the deep mantle. Here, we investigated the crystal structure and phase relation of CaSO4 up to ~90 GPa and 2300 K through a series of high-pressure experiments combined with in situ X-ray diffraction. CaSO4 forms three thermodynamically stable polymorphs: anhydrite (stable below 3 GPa), monazite-type phase (stable between 3 and ~13 GPa) and barite-type phase (stable up to at least 93 GPa). Anhydrite to monazite-type phase transition is induced by pressure even at room temperature, while monazite- to barite-type transition requires heating at least to 1500 K at ~20 GPa. The barite-type phase cannot always be quenched from high temperature and is distorted to metastable AgMnO4-type structure or another modified barite structure depending on pressure. We obtained the pressure-volume data and density of anhydrite, monazite- and barite-type phases and found that their densities are lower than those calculated from the PREM model in the studied P-T conditions. This suggests that CaSO4 is gravitationally unstable in the mantle and fluid/melt phase into which sulfur dissolves and/or sulfate-sulfide speciation may play a major role in the sulfur recycling into the deep Earth.

  16. Stability of rhombohedral phases in vanadium at high-pressure and high-temperature: first-principles investigations

    Science.gov (United States)

    Wang, Yi X.; Wu, Q.; Chen, Xiang R.; Geng, Hua Y.

    2016-09-01

    The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is revisited by using density functional theory. At finite temperatures, a novel transition of rhombohedral phases back to BCC phase induced by thermal electrons is discovered. This reentrant transition is found not driven by phonons, instead it is the electronic entropy that stabilizes the latter phase, which is totally out of expectation. Parallel to this transition, we find a peculiar and strong increase of the shear modulus C44 with increasing temperature. It is counter-intuitive in the sense that it suggests an unusual harding mechanism of vanadium by temperature. With these stability analyses, the high-pressure and finite-temperature phase diagram of vanadium is proposed. Furthermore, the dependence of the stability of RH phases on the Fermi energy and chemical environment is investigated. The results demonstrate that the position of the Fermi level has a significant impact on the phase stability, and follows the band-filling argument. Besides the Fermi surface nesting, we find that the localization/delocalization of the d orbitals also contributes to the instability of rhombohedral distortions in vanadium.

  17. Beryl-II, a high-pressure phase of beryl: Raman and luminescence spectroscopy to 16.4 GPa

    Science.gov (United States)

    O'Bannon, Earl; Williams, Quentin

    2016-10-01

    The Raman and Cr3+ and V2+ luminescence spectra of beryl and emerald have been characterized up to 15.0 and 16.4 GPa, respectively. The Raman spectra show that an E 1g symmetry mode at 138 cm-1 shifts negatively by -4.57 (±0.55) cm-1/GPa, and an extrapolation of the pressure dependence of this mode indicates that a soft-mode transition should occur near 12 GPa. Such a transition is in accord with prior theoretical results. Dramatic changes in Raman mode intensities and positions occur between 11.2 and 15.0 GPa. These changes are indicative of a phase transition that primarily involves tilting and mild distortion of the Si6O18 rings. New Raman modes are not observed in the high-pressure phase, which indicates that the local bonding environment is not altered dramatically across the transition (e.g., changes in coordination do not occur). Both sharp line and broadband luminescence are observed for both Cr3+ and V2+ in emerald under compression to 16.4 GPa. The R-lines of both Cr3+ and V2+ shift to lower energy (longer wavelength) under compression. Both R-lines of Cr3+ split at ~13.7 GPa, and the V2+ R1 slope changes at this pressure and shifts more rapidly up to ~16.4 GPa. The Cr3+ R-line splitting and FWHM show more complex behavior, but also shift in behavior at ~13.7 GPa. These changes in the pressure dependency of the Cr3+ and V2+ R-lines and the changes in R-line splitting and FWHM at ~13.7 GPa further demonstrate that a phase transition occurs at this pressure, in good agreement with our Raman results. The high-pressure phase of beryl appears to have two Al sites that become more regular under compression. Hysteresis is not observed in our Raman or luminescence spectra on decompression, suggesting that this transition is second order in nature: The occurrence of a second-order transition near this pressure is also in accord with prior theoretical results. We speculate that the high-pressure phase (beryl-II) might be a mildly modulated structure, and/or that

  18. Structural and Phase State of Fractured Rotor of High-Pressure Steam Turbine

    Science.gov (United States)

    Smirnov, A. N.; Ababkov, N. V.; Kozlov, E. V.; Koneva, N. A.; Popova, N. A.

    2016-03-01

    The structural and phase state of the metal of a fractured rotor of a steam turbine is studied with the use of modern methods of physical research. The metal is shown to contain gradient structures. The cause of the failure of the rotor is established. The gradient structures are determined by the developed method of acoustic scanning.

  19. Monte Carlo simulations of high-pressure phase equilibria of CO2-H2O mixtures.

    Science.gov (United States)

    Liu, Yang; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G

    2011-05-26

    Histogram-reweighting grand canonical Monte Carlo simulations were used to obtain the phase behavior of CO(2)-H(2)O mixtures over a broad temperature and pressure range (50 °C ≤ T ≤ 350 °C, 0 ≤ P ≤ 1000 bar). We performed a comprehensive test of several existing water (SPC, TIP4P, TIP4P2005, and exponential-6) and carbon dioxide (EPM2, TraPPE, and exponential-6) models using conventional Lorentz-Berthelot combining rules for the unlike-pair parameters. None of the models we studied reproduce adequately experimental data over the entire temperature and pressure range, but critical assessments were made on the range of T and P where particular model pairs perform better. Away from the critical region (T ≤ 250 °C), the exponential-6 model combination yields the best predictions for the CO(2)-rich phase, whereas the TraPPE/TIP4P2005 model combination provides the most accurate coexistence composition and pressure for the H(2)O-rich phase. Near the critical region (250 °C < T ≤ 350 °C), the critical points are not accurately estimated by any of the models studied, but the exponential-6 models are able to qualitatively capture the critical loci and the shape of the phase envelopes. Local improvements can be achieved at specific temperatures by introducing modification factors to the Lorentz-Berthelot combining rules, but the modified combining rule is still not able to achieve global improvements over the entire temperature and pressure range. Our work points to the challenge and importance of improving current atomistic models so as to accurately predict the phase behavior of this important binary mixture.

  20. Neutron diffraction and electrical transport studies on the incommensurate magnetic phase transition in holmium at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, Sarah [University of Alabama, Birmingham; Uhoya, Walter [University of Alabama, Birmingham; Tsoi, Georgiy [University of Alabama, Birmingham; Wenger, Lowell E [University of Alabama, Birmingham; Vohra, Yogesh [University of Alabama, Birmingham; Chesnut, Gary Neal [University of Alabama, Birmingham; Weir, S. T. [Lawrence Livermore National Laboratory (LLNL); Tulk, Christopher A [ORNL; Moreira Dos Santos, Antonio F [ORNL

    2012-01-01

    Neutron diffraction and electrical transport measurements have been made on the heavy rare earth metal holmium at high pressures and low temperatures in order to elucidate its transition from a paramagnetic (PM) to a helical antiferromagnetic (AFM) ordered phase as a function of pressure. The electrical resistance measurements show a change in the resistance slope as the temperature is lowered through the antiferromagnetic Neel temperature. The temperature of this antiferromagnetic transition decreases from approximately 122 K at ambient pressure at a rate of -4.9 K GPa(-1) up to a pressure of 9 GPa, whereupon the PM-to-AFM transition vanishes for higher pressures. Neutron diffraction measurements as a function of pressure at 89 and 110 K confirm the incommensurate nature of the phase transition associated with the antiferromagnetic ordering of the magnetic moments in a helical arrangement and that the ordering occurs at similar pressures as determined from the resistance results for these temperatures.

  1. First-principles calculations of structure and high pressure phase transition in gallium nitride

    Institute of Scientific and Technical Information of China (English)

    Tan Li-Na; Hu Cui-E; Yu Bai-Ru; Chen Xiang-Rong

    2007-01-01

    The phase transitions of semiconductor GaN from the Wurtzite (WZ) structure and the zinc-blende (ZB) structure to the rocksalt (RS) structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotential scheme in the generalized gradient approximation (GGA)correction. It is found that the phase transitions from the WZ structure and the ZB structure to the RS structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively. The lattice parameters, bulk moduli and their pressure derivatives of these structures of GaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume V/Vo on pressure P is also successfully obtained.

  2. Predicted novel metallic metastable phases of polymeric nitrogen at high pressures

    Science.gov (United States)

    Wang, Xiaoli; Tian, Fubo; Wang, Lin; Jin, Xilian; Duan, Defang; Huang, Xiaoli; Liu, Bingbing; Cui, Tian

    2013-01-01

    Two new metallic polymeric structures of nitrogen, Pnnm and Cccm, are found by means of the first-principles density functional theory and a random structure-searching method. Firstly, it is shown that the transition behavior of nitrogen from insulator to metal starts at a pressure of approximately 460 GPa at 0 K. The Pnnm phase becomes energetically favorable with respect to cubic gauche at 363 GPa, and then transforms to the Cccm structure at 884 GPa. Electron-phonon coupling calculations suggest that the Pnnm crystal possesses superconductivity. The stability of these two phases is also explored, showing for the first time that they are stable structures of nitrogen exhibiting metallic properties.

  3. Phase Equilibria of the Carbon Dioxide + 1-Decanol System at High Pressures.

    Science.gov (United States)

    Ioniţă, Simona; Feroiu, Viorel; Geană, Dan

    2013-11-14

    In this work experimental vapor-liquid equilibrium (VLE) data and three-phase vapor-liquid-liquid equilibrium (VLLE) data are presented for the carbon dioxide + 1-decanol system. The VLE data were measured at five temperatures, (303.2, 308.2, 323.2, 333.2, and 343.2) K, and pressures up to 16 MPa. The VLLE data cover pressure-temperature (P-T) values from 289 K and 5 MPa to the upper critical end point (UCEP). We have used two models to represent the complex fluid phase behavior (P-T critical curve, VLLE line, and VLE isotherms) of the carbon dioxide + 1-decanol system: the cubic general equation of state (GEOS) and Peng-Robinson (PR) equation in conjunction with van der Waals two parameters conventional mixing rules (2PCMR). A correlation method involving temperature-dependent interaction parameters and a semipredictive approach with independent temperature interaction parameters have been used. Comparisons with experimental data reported in this work and available in the literature indicate that the topology of fluid phase behavior is satisfactorily given by the semipredictive procedure both for the critical line and in subcritical region, considering the relative simple used cubic equations of state.

  4. Enhanced superconductivity in the high pressure phase of SnAs studied from first principles

    Science.gov (United States)

    Sreenivasa Reddy, P. V.; Kanchana, V.; Millichamp, T. E.; Vaitheeswaran, G.; Dugdale, S. B.

    2017-01-01

    First principles calculations are performed using density functional theory and density functional perturbation theory for SnAs. Total energy calculations show the first order phase transition from an NaCl structure to a CsCl one at around 37 GPa, which is also confirmed from enthalpy calculations and agrees well with experimental work. Calculations of the phonon structure and hence the electron-phonon coupling, λep, and superconducting transition temperature, Tc, across the phase diagram are performed. These calculations give an ambient pressure Tc, in the NaCl structure, of 3.08 K, in good agreement with experiment whilst at the transition pressure, in the CsCl structure, a drastically increased value of Tc = 12.2 K is found. Calculations also show a dramatic increase in the electronic density of states at this pressure. The lowest energy acoustic phonon branch in each structure also demonstrates some softening effects. Electronic structure calculations of the Fermi surface in both phases are presented for the first time as well as further calculations of the generalised susceptibility with the inclusion of matrix elements. These calculations indicate that the softening is not derived from Fermi surface nesting and it is concluded to be due to a wavevector-dependent enhancement of the electron-phonon coupling.

  5. 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.

    2014-06-01

    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.

  6. New investigations on shock-wave synthesized high-pressure phases in the system Si-Al-O-N

    Science.gov (United States)

    Schlothauer, T.; Greif, A.; Keller, K.; Schwarz, M. R.; Kroke, E.; Heide, G.

    2012-12-01

    The shock-wave synthesis of nanostructured high-pressure phases at a gram-scale permits the analysis of spinel type nitrides with different chemical composition using methods not suitable for microgram amounts of material. Methods with a significant mass loss through the analytical process like TG-MS or FT-IR or bulk methods at the g-scale like 29Si-MAS-NMR or neutron diffraction were used. The synthesis of pure high-pressure modifications (gamma-phases) of different SiAlON-compounds using amorphous H-bearing precursors at pressures of 30-40 GPa is a necessary prerequisite for precise determinations of crystal chemical features. Etching with HF is a well-known method to purify the high-pressure nitrides (Sekine 2002). The etched parts were analyzed by neutron diffraction, TG-MS, and carrier gas hot extraction (CGHE). Volatile elements like H2 and Cl2, as well as non-stoichiometric oxygen and nitrogen, and NOx, H2O are enriched in the disordered rims. This degassing process ends at temperatures of approximately 600°C, while the spinel structure remains well preserved up to 1300°C. Under these conditions the gamma-phases stay unchanged under air, argon and vacuum. Furthermore chlorine, an important impurity of the H-bearing precursors neither influences the synthesized products nor the synthesis process itself. IR-spectroscopy of gamma-Si3(O,N)4 shows that peak shifts of octahedral lattice vibrations (≈ 680 cm-1) and both tetrahedral vibrations (ny3 and ny4) (Jeanloz 1980, Preudhomme & Tarte 1971) to higher frequencies with decreasing oxygen content occur. This effect is also visible in samples contaminated with impurities of low pressure modifications. The more complex structure of gamma-SiAlON and the simultaneously exchange of the cation- and the anion-positions prevents the appearance of this important feature. Yet to be synthesized pure gamma-SiAlON using similar H-bearing precursors is necessary to resolve its structure. Sekine, T., H. He, T. Kobayashi, K

  7. In-situ Phase Transformation and Deformation of Iron at High Pressure andTemperature

    Energy Technology Data Exchange (ETDEWEB)

    Miyagi, Lowell; Kunz, Martin; Knight, Jason; Nasiatka, James; Voltolini, Marco; Wenk, Hans-Rudolf

    2008-07-01

    With a membrane based mechanism to allow for pressure change of a sample in aradial diffraction diamond anvil cell (rDAC) and simultaneous infra-red laser heating, itis now possible to investigate texture changes during deformation and phasetransformations over a wide range of temperature-pressure conditions. The device isused to study bcc (alpha), fcc (gamma) and hcp (epislon) iron. In bcc iron, room temperature compression generates a texture characterized by (100) and (111) poles parallel to the compression direction. During the deformation induced phase transformation to hcp iron, a subset of orientations are favored to transform to the hcp structure first and generate a texture of (01-10) at high angles to the compression direction. Upon further deformation, the remaining grains transform, resulting in a texture that obeys the Burgers relationship of (110)bcc // (0001)hcp. This is in contrast to high temperature results that indicate that texture is developed through dominant pyramidal {2-1-12}<2-1-13> and basal (0001)-{2-1-10} slip based on polycrystal plasticity modeling. We also observe that the high temperature fcc phase develops a 110 texture typical for fcc metals deformed in compression.

  8. A route to possible civil engineering materials: the case of high-pressure phases of lime

    Science.gov (United States)

    Bouibes, A.; Zaoui, A.

    2015-07-01

    Lime system has a chemical composition CaO, which is known as thermodynamically stable. The purpose here is to explore further possible phases under pressure, by means of variable-composition ab initio evolutionary algorithm. The present investigation shows surprisingly new stable compounds of lime. At ambient pressure we predict, in addition to CaO, CaO2 as new thermodynamically stable compound. The latter goes through two phases transition from C2/c space group structure to Pna21 at 1.5 GPa, and Pna21 space group structure to I4/mcm at 23.4 GPa. Under increasing pressure, further compounds such as CaO3 become the most stable and stabilize in P-421m space group structure above 65 GPa. For the necessary knowledge of the new predicted compounds, we have computed their mechanical and electronic properties in order to show and to explain the main reasons leading to the structural changes.

  9. Elasticity of single-crystal superhydrous phase B at simultaneous high pressure-temperature conditions

    Science.gov (United States)

    Li, Xinyang; Mao, Zhu; Sun, Ningyu; Liao, Yifan; Zhai, Shuangmeng; Wang, Yi; Ni, Huaiwei; Wang, Jingyun; Tkachev, Sergey N.; Lin, Jung-Fu

    2016-08-01

    We investigated the combined effect of pressure and temperature on the elasticity of single-crystal superhydrous phase B (Shy-B) using Brillouin scattering and X-ray diffraction up to 12 GPa and 700 K. Using the obtained elasticity, we modeled the anisotropy of Shy-B along slab geotherms, showing that Shy-B has a low anisotropy and cannot be the major cause of the observed anisotropy in the region. Modeled velocities of Shy-B show that Shy-B will be shown as positive velocity anomalies at the bottom transition zone. Once Shy-B is transported to the topmost lower mantle, it will exhibit a seismic signature of lower velocities than topmost lower mantle. We speculate that an accumulation of hydrous phases, such as Shy-B, at the topmost lower mantle with a weight percentage of ~17-26% in the peridotite layer as subduction progresses could help explain the observed 2-3% low shear velocity anomalies in the region.

  10. A route to possible civil engineering materials: the case of high-pressure phases of lime.

    Science.gov (United States)

    Bouibes, A; Zaoui, A

    2015-07-23

    Lime system has a chemical composition CaO, which is known as thermodynamically stable. The purpose here is to explore further possible phases under pressure, by means of variable-composition ab initio evolutionary algorithm. The present investigation shows surprisingly new stable compounds of lime. At ambient pressure we predict, in addition to CaO, CaO2 as new thermodynamically stable compound. The latter goes through two phases transition from C2/c space group structure to Pna21 at 1.5 GPa, and Pna21 space group structure to I4/mcm at 23.4 GPa. Under increasing pressure, further compounds such as CaO3 become the most stable and stabilize in P-421m space group structure above 65 GPa. For the necessary knowledge of the new predicted compounds, we have computed their mechanical and electronic properties in order to show and to explain the main reasons leading to the structural changes.

  11. Raman Scattering Spectroscopy of Phase Transition in n-Pentadecane under High Temperature and High Pressure

    Institute of Scientific and Technical Information of China (English)

    QIAO Er-Wei; ZHENG Hai-Fei; XU Bei

    2009-01-01

    The Raman spectroscopy of n-pentadecane is investigated in a moissanite anvil cell at normal temperatures and a diamond anvil cell under pressure to about 3000 MPa and at temperature from 298 to 573 K. Result indicates that at room temperature the vibration modes, assigned to the symmetric and asymmetric stretching of CH3 and CH2 stretching, shift to higher frequency and display a pressure dependent quasi-linear curve. A liquid-solid phase transition appears at a pressure of 150 MPa. The high temperature solidus line of n-pentadecane follows a quadratic function of P = 0.02369T2 - 9.117T + 725.58, in agreement with previous conclusion derived from studies of other hydrocarbons. Upon phase transition, fitting the experimental data obtained in a temperature range of 283-553 K to the Clausius-Clapeyron equation allows one to define the thermodynamic parameters of n-pentadecane of dP/dT = 0.04738T - 9.117.

  12. High-pressure phase transition makes B4.3C boron carbide a wide-gap semiconductor

    Science.gov (United States)

    Hushur, Anwar; Manghnani, Murli H.; Werheit, Helmut; Dera, Przemyslaw; Williams, Quentin

    2016-02-01

    Single-crystal B4.3C boron carbide is investigated through the pressure-dependence and inter-relation of atomic distances, optical properties and Raman-active phonons up to ~70 GPa. The anomalous pressure evolution of the gap width to higher energies is striking. This is obtained from observations of transparency, which most rapidly increases around 55 GPa. Full visible optical transparency is approached at pressures of  >60 GPa indicating that the band gap reaches ~3.5 eV at high pressure, boron carbide is a wide-gap semiconductor. The reason is that the high concentration of structural defects controlling the electronic properties of boron carbide at ambient conditions initially decreases and finally vanishes at high pressures. The structural parameters and Raman-active phonons indicate a pressure-dependent phase transition in single-crystal natB4.3C boron carbide near 40 GPa, likely related to structural changes in the C-B-C chains, while the basic icosahedral structure appears to be less affected.

  13. High-pressure phase transition makes B4.3C boron carbide a wide-gap semiconductor.

    Science.gov (United States)

    Hushur, Anwar; Manghnani, Murli H; Werheit, Helmut; Dera, Przemyslaw; Williams, Quentin

    2016-02-01

    Single-crystal B4.3C boron carbide is investigated through the pressure-dependence and inter-relation of atomic distances, optical properties and Raman-active phonons up to ~70 GPa. The anomalous pressure evolution of the gap width to higher energies is striking. This is obtained from observations of transparency, which most rapidly increases around 55 GPa. Full visible optical transparency is approached at pressures of  >60 GPa indicating that the band gap reaches ~3.5 eV; at high pressure, boron carbide is a wide-gap semiconductor. The reason is that the high concentration of structural defects controlling the electronic properties of boron carbide at ambient conditions initially decreases and finally vanishes at high pressures. The structural parameters and Raman-active phonons indicate a pressure-dependent phase transition in single-crystal (nat)B4.3C boron carbide near 40 GPa, likely related to structural changes in the C-B-C chains, while the basic icosahedral structure appears to be less affected.

  14. A theoretical study of MgH2 ambient and high-pressure phases using NQCC parameters

    Science.gov (United States)

    Rafiee, Marjan A.

    2014-12-01

    Quadrupolar parameters of nuclei can be used as a tool to understand the electronic structure of the compounds. Magnesium hydride (MgH2) is a potential hydrogen storage material due to its outstanding hydrogen capacity, however, its high thermodynamic stability is unfavorable for dehydrogenation processes. Understanding the bonding nature of Mg and H is essential for improving its dehydrogenation performance. In this work the charge density distribution in MgH2 is studied. For this purpose, using calculated NQCCs of hydrogen atoms, the electronic structure of α-MgH2 with several high pressure forms of MgH2 were compared. The results show that in the high pressure phases (β, γ, and δ) some hydrogens have very small NQCC and therefore these hydrogens form weaker bond with Mg. In other words, easier condition for dehydrogenation in pressure-induced forms is expected. The electric field gradient (EFG) at the site of quadrupolar nuclei were calculated to obtain NQCC parameters using Gaussian 03 at B3LYP/6-31G level of theory. The selected level and basis set give the rather acceptable qualitative NQCCs of hydrogen atoms.

  15. Flash flow pyrolysis: mimicking flash vacuum pyrolysis in a high-temperature/high-pressure liquid-phase microreactor environment.

    Science.gov (United States)

    Cantillo, David; Sheibani, Hassan; Kappe, C Oliver

    2012-03-02

    Flash vacuum pyrolysis (FVP) is a gas-phase continuous-flow technique where a substrate is sublimed through a hot quartz tube under high vacuum at temperatures of 400-1100 °C. Thermal activation occurs mainly by molecule-wall collisions with contact times in the region of milliseconds. As a preparative method, FVP is used mainly to induce intramolecular high-temperature transformations leading to products that cannot easily be obtained by other methods. It is demonstrated herein that liquid-phase high-temperature/high-pressure (high-T/p) microreactor conditions (160-350 °C, 90-180 bar) employing near- or supercritical fluids as reaction media can mimic the results obtained using preparative gas-phase FVP protocols. The high-T/p liquid-phase "flash flow pyrolysis" (FFP) technique was applied to the thermolysis of Meldrum's acid derivatives, pyrrole-2,3-diones, and pyrrole-2-carboxylic esters, producing the expected target heterocycles in high yields with residence times between 10 s and 10 min. The exact control over flow rate (and thus residence time) using the liquid-phase FFP method allows a tuning of reaction selectivities not easily achievable using FVP. Since the solution-phase FFP method does not require the substrate to be volatile any more--a major limitation in classical FVP--the transformations become readily scalable, allowing higher productivities and space-time yields compared with gas-phase protocols. Differential scanning calorimetry measurements and extensive DFT calculations provided essential information on pyrolysis energy barriers and the involved reaction mechanisms. A correlation between computed activation energies and experimental gas-phase FVP (molecule-wall collisions) and liquid-phase FFP (molecule-molecule collisions) pyrolysis temperatures was derived.

  16. Isolation and determination of deoxynivalenol by reversed-phase high-pressure liquid chromatography.

    Science.gov (United States)

    Gupta, Vikas Kumar; Chattopadhyay, Pronobesh; Kalita, Mohan Ch; Chaurasia, Asshwani Kumar; Gogoi, Hemanta Kumar; Singh, Lokendra

    2011-01-01

    Deoxynivalenol (DON) is a mycotoxin produced by food contamination. It is a pharmacologically active compound that acts on the serotonin receptor, leading to several neuroendocrine and hematological disorders. In this article we describe a simple, accurate, and sensitive method for the quantification of DON. DON was quantified using a Phenomenex(®) ODS analytical C18 column (150 mm × 46 mm, 5 μm) with a mobile phase composed of mixture of water-acetonitrile-methanol (5:4:1, v/v/v) at a flow rate of 1.5 ml/min and at 254 nm in an ultraviolet (UV) detector The method has been validated with isolated samples of DON and provides a tool for the control of substandard and counterfeit commercial food products.

  17. Laser-driven formation of a high-pressure phase in amorphous silica

    Energy Technology Data Exchange (ETDEWEB)

    Salleo, Alberto; Taylor, Seth T.; Martin, Michael C.; Panero, Wendy R.; Jeanloz, Raymond; Genin, Francois Y.; Sands, Timothy

    2002-05-31

    A combination of electron diffraction and infrared reflectance measurements shows that synthetic silica transforms partially into stishovite under high-intensity (GW/cm2) laser irradiation, probably by the formation of a dense ionized plasma above the silica surface. During the transformation the silicon coordination changes from four-fold to six-fold and the silicon-oxygen bond changes from mostly covalent to mostly ionic, such that optical properties of the transformed material differ significantly from those of the original glass. This phase transformation offers one suitable mechanism by which laser-induced damage grows catastrophically once initiated, thereby dramatically shortening the service lifetime of optics used for high-power photonics applications such as inertial confinement fusion.

  18. THE GENERALIZED MAXIMUM LIKELIHOOD METHOD APPLIED TO HIGH PRESSURE PHASE EQUILIBRIUM

    Directory of Open Access Journals (Sweden)

    Lúcio CARDOZO-FILHO

    1997-12-01

    Full Text Available The generalized maximum likelihood method was used to determine binary interaction parameters between carbon dioxide and components of orange essential oil. Vapor-liquid equilibrium was modeled with Peng-Robinson and Soave-Redlich-Kwong equations, using a methodology proposed in 1979 by Asselineau, Bogdanic and Vidal. Experimental vapor-liquid equilibrium data on binary mixtures formed with carbon dioxide and compounds usually found in orange essential oil were used to test the model. These systems were chosen to demonstrate that the maximum likelihood method produces binary interaction parameters for cubic equations of state capable of satisfactorily describing phase equilibrium, even for a binary such as ethanol/CO2. Results corroborate that the Peng-Robinson, as well as the Soave-Redlich-Kwong, equation can be used to describe phase equilibrium for the following systems: components of essential oil of orange/CO2.Foi empregado o método da máxima verossimilhança generalizado para determinação de parâmetros de interação binária entre os componentes do óleo essencial de laranja e dióxido de carbono. Foram usados dados experimentais de equilíbrio líquido-vapor de misturas binárias de dióxido de carbono e componentes do óleo essencial de laranja. O equilíbrio líquido-vapor foi modelado com as equações de Peng-Robinson e de Soave-Redlich-Kwong usando a metodologia proposta em 1979 por Asselineau, Bogdanic e Vidal. A escolha destes sistemas teve como objetivo demonstrar que o método da máxima verosimilhança produz parâmetros de interação binária, para equações cúbicas de estado capazes de descrever satisfatoriamente até mesmo o equilíbrio para o binário etanol/CO2. Os resultados comprovam que tanto a equação de Peng-Robinson quanto a de Soave-Redlich-Kwong podem ser empregadas para descrever o equilíbrio de fases para o sistemas: componentes do óleo essencial de laranja/CO2.

  19. Investigation of influence of coal properties on dense-phase pneumatic conveying at high pressure

    Institute of Scientific and Technical Information of China (English)

    Cai Liang; Xiaoxu Xie; Pan Xu; Xiaoping Chen; Changsui Zhao; Xin Wu

    2012-01-01

    Experiments of dense-phase pneumatic conveying of pulverized coal using nitrogen were carried out in a test facility at pressures of up to 3.7 MPa to study the effects of coal type,particle size and moisture content on flow characteristics.The Jenike shear test and scanning electron microscopy (SEM) were employed to provide a better understanding of effects of the material properties on flow characteristics.Two kinds of pulverized coals,Yanzhou and Datong,with similar particle size,moisture content and density,were used in the test.Pressure drop increases with increasing the particle size at similar solid-gas ratio,superficial velocity and pressure in the receiving hopper,and pressure drops through different test sections decrease firstly and then rise with increasing the conveying velocity for the same particle size,mass flow rate and pressure in the receiving hopper.The flowability of pulverized coal decreases with increasing the moisture content in the range from 3.24% to 8.18%.Unconfined yield strength (UYS) increases and flow function (FF) decreases with increasing the moisture content.Results of the shearing tests are consistent with the results of the conveying study.Pressure drops through different test sections are discussed and analyzed.

  20. Theoretical predictions of novel superconducting phases of BaGe3 stable at atmospheric and high pressures.

    Science.gov (United States)

    Zurek, Eva; Yao, Yansun

    2015-03-16

    A series of new superconducting binary silicides and germanides have recently been synthesized under high-pressure high-temperature conditions. A representative member of this group, BaGe3, was theoretically investigated using evolutionary structure searches coupled with structural analogies in the pressure range from 1 atm to 250 GPa, where three new phases were discovered. At 1 atm, in addition to the synthesized P63/mmc phase, we predicted two new phases, I4/mmm and Amm2, to be dynamically stable. The Amm2 structure comprises Ge clusters and triangular prisms intercalated with Ba and Ge atoms, a unique structural motif unknown to this group. The I4/mmm structure has been previously synthesized in binary silicides and is calculated to be thermodynamically stable in BaGe3 between 15.6 and 35.4 GPa. Above 35.4 GPa, two new phases of P6̅m2 and R3̅m symmetry become the global minima and remain so up to the highest pressure considered. These two phases have very similar enthalpies, and both feature layers of double Kagome nets of Ge intercalated with Ba-Ge layers. The predicted phases are suggested to be metallic with itinerant electrons and to be potentially superconducting from the considerable electron-phonon coupling strength. Density functional perturbation calculations combined with the Allen-Dynes-modified McMillan formula were used to estimate the superconducting critical temperatures (Tc) for these new phases, which, with slight pressure variations, are comparable to the experimental Tc measured for the P63/mmc phase.

  1. Self-annealing in a two-phase Pb-Sn alloy after processing by high-pressure torsion

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Nian Xian [Materials Research Group, Faculty of Engineering and the Environment, University of Southampton, Southampton SO17 1BJ (United Kingdom); Chinh, Nguyen Q. [Department of Materials Physics, Eötvös Loránd University, 1117 Budapest, Pázmány Péter s. 1/A. (Hungary); Kawasaki, Megumi [Division of Materials Science and Engineering, Hanyang University, Seoul 133-791 (Korea, Republic of); Departments of Aerospace & Mechanical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089-1453 (United States); Huang, Yi, E-mail: Y.Huang@soton.ac.uk [Materials Research Group, Faculty of Engineering and the Environment, University of Southampton, Southampton SO17 1BJ (United Kingdom); Langdon, Terence G. [Materials Research Group, Faculty of Engineering and the Environment, University of Southampton, Southampton SO17 1BJ (United Kingdom); Departments of Aerospace & Mechanical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089-1453 (United States)

    2016-06-01

    A Pb-62% Sn two-phase eutectic alloy was processed by high-pressure torsion (HPT) and stored at room temperature (RT) to investigate the occurrence of self-annealing. The microstructural characteristics and mechanical properties were recorded during self-annealing using scanning electron microscopy, tensile testing and nanoindentation. Processing by HPT produces a weakening effect but storage at RT leads to a gradual increase in the hardness together with significant grain growth. Nanoindentation tests were performed by applying both the indentation depth-time (h-t) relationship at the holding stage and the hardness, H, at various loading rates in order to explore the evolution of the strain rate sensitivity (SRS), m. The results obtained by tensile testing and nanoindentation are consistent despite the large difference in the volumes of the examined regions, thereby confirming the validity of using nanoindentation to measure the strain rate sensitivity.

  2. Phase transition in layered perovskite-like manganate Ca3Mn2O7 under high pressure

    Institute of Scientific and Technical Information of China (English)

    朱嘉林; 陈良辰; 禹日成; 李凤英; 刘景; 靳常青

    2002-01-01

    In situ high pressure energy dispersive X-ray diffraction measurements on the layered perovskite-like manganate Ca3Mn2O7 powder under pressures were performed by using the diamond anvil cell with synchrotron radiation. The results show that the structure of layered perovskite-like manganate Ca3Mn2O7 is unstable under pressure due to the easy compression of NaCl-type blocks. The structure of Ca3Mn2O7 underwent two phase transitions under pressures in the range of 0-35 GPa. One was at about 1.3 GPa with the crystal structure changing from tetragonal to orthorhombic. The other was at about 9.5 GPa with the crystal structure changing from orthorhombic back to another tetragonal.

  3. First principles prediction of a new high-pressure phase and transport properties of Mg2Si

    Science.gov (United States)

    Kessair, S.; Arbouche, O.; Amara, K.; Benallou, Y.; Azzaz, Y.; Zemouli, M.; Bekki, M.; Ameri, M.; Bouazza, B. S.

    2016-12-01

    We have investigated the structural properties of seven different structure types of Mg2Si which include the cubic CaF2, orthorhombic PbCl2, hexagonal Ni2In, tetragonal Al2Cu, Laves phase (cubic MgCu2), hexagonal MgZn2 and dihexagonal MgNi2 type of structures, using a full potential linearized augmented plane wave method as implemented in WIEN2k within the framework of density functional theory. The exchange-correlation potential is treated by the new form of generalized gradient approximation (GGA-PBEsol). In total energy calculations it is clearly seen that cubic CaF2-type structure is stable at ambient conditions, and it undergoes a first-order phase transition to orthorhombic PbCl2-type, then to the hexagonal Ni2In-type structure and finally to the cubic Laves phase MgCu2-type. A new structure type is predicted to be stable at high pressure. Moreover, we intend to combine the electronic structure calculations performed by mean of generalized gradient approximation and modified Becke-Johnson potential with Boltzmann transport theory as incorporated in BoltzTraP code to interpret and predict the thermoelectric performance of each stable phase as a function of the chemical potential at various temperatures. We find a high thermoelectric thermopower values in cubic CaF2-type structure that could promise an excellent candidate for potential thermoelectric applications.

  4. High pressure structural phase transition and elastic properties of Ga1-xInxAs semiconducting compounds

    Science.gov (United States)

    Varshney, D.; Joshi, G.

    2009-08-01

    The present paper addresses the high-pressure phase transformation and mechanical properties of Ga1-xInxAs (x = 0.25, 0.5 and 0.75) by formulating an effective interionic interaction potential. This potential consists of the long-range Coulomb and charge transfer caused by the deformation of the electron shells of the overlapping ions and the Hafemeister and Flygare type short-range overlap repulsion extended upto the second neighbor ions and the van der Waals (vdW) interaction. The estimated values of phase transition pressure and the vast volume discontinuity in pressure-volume ( PV) phase diagram indicate the structural phase transition from zinc blende (B3) to rock salt (B1). The equation of state curves plotted between V (P)/ V (0) and pressure are for both the zincblende (B3) and rocksalt (B1) structures. Further, the variations of the second and third order elastic constants with pressure have followed a systematic trend, which are almost identical to those exhibited by the observed data measured for other compounds of this family.

  5. Hydrostatic Compression Behavior and High-Pressure Stabilized β-Phase in γ-Based Titanium Aluminide Intermetallics

    Directory of Open Access Journals (Sweden)

    Klaus-Dieter Liss

    2016-07-01

    Full Text Available Titanium aluminides find application in modern light-weight, high-temperature turbines, such as aircraft engines, but suffer from poor plasticity during manufacturing and processing. Huge forging presses enable materials processing in the 10-GPa range, and hence, it is necessary to investigate the phase diagrams of candidate materials under these extreme conditions. Here, we report on an in situ synchrotron X-ray diffraction study in a large-volume press of a modern (α2 + γ two-phase material, Ti-45Al-7.5Nb-0.25C, under pressures up to 9.6 GPa and temperatures up to 1686 K. At room temperature, the volume response to pressure is accommodated by the transformation γ → α2, rather than volumetric strain, expressed by the apparently high bulk moduli of both constituent phases. Crystallographic aspects, specifically lattice strain and atomic order, are discussed in detail. It is interesting to note that this transformation takes place despite an increase in atomic volume, which is due to the high ordering energy of γ. Upon heating under high pressure, both the eutectoid and γ-solvus transition temperatures are elevated, and a third, cubic β-phase is stabilized above 1350 K. Earlier research has shown that this β-phase is very ductile during plastic deformation, essential in near-conventional forging processes. Here, we were able to identify an ideal processing window for near-conventional forging, while the presence of the detrimental β-phase is not present under operating conditions. Novel processing routes can be defined from these findings.

  6. Combined high-pressure and high-temperature vibrational studies of dolomite: phase diagram and evidence of a new distorted modification

    Science.gov (United States)

    Efthimiopoulos, I.; Jahn, S.; Kuras, A.; Schade, U.; Koch-Müller, M.

    2017-02-01

    A combined high-pressure mid-infrared absorption and Raman spectroscopy study on a natural CaMg0.98Fe0.02(CO3)2 dolomite sample was performed both at ambient and high temperatures. A pressure-temperature phase diagram was constructed for all the reported dolomite ambient- and high-pressure polymorphs. In addition, a local distortion of the ambient-pressure dolomite structure was identified close to 11 GPa, just before the transition toward the first known high-pressure phase. All the Clausius-Clapeyron slopes are found to be positive with similar magnitudes. Complementary first-principles calculations suggest a metastable nature of the high-pressure dolomite polymorphs. Finally, theoretical spectroscopy is used to interpret and discuss the observed changes in the measured vibrational spectra.

  7. High-temperature- and high-pressure-induced formation of the Laves-phase compound XeS2

    Science.gov (United States)

    Yan, Xiaozhen; Chen, Yangmei; Xiang, Shikai; Kuang, Xiaoyu; Bi, Yan; Chen, Haiyan

    2016-06-01

    We explore the reactivity of xenon with sulfur under high pressure, using unbiased structure searching techniques combined with first-principles calculations, which identify a stable XeS2 compound crystallized in a Laves phase with hypercoordinated (16-fold) Xe at 191 GPa and 0 K. Taking the thermal effects into account, we find that increasing the temperature could further stabilize it. The formation of XeS2 is a consequence of pressure-induced charge transfer from Xe to S atoms and the delocalization of Xe 5 p and S 3 p electrons. Meanwhile, the stabilization into a Laves phase of XeS2 is the result of delocalized chemical bonding and the need for optimum structure packing. The present discussion of the formation mechanism in XeS2 is general, and conclusions can be used to understand the formation of other Laves-phase compounds and the Xe chemistry that allows closed-shell Xe to participate in chemical reactions.

  8. influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals.

    Science.gov (United States)

    Wunschel, Markus; Dinnebier, Robert E; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander

    2003-02-01

    The crystal structures of tert-butyl-tris(trimethylsilyl)silane, Si[C(CH(3))(3)](1)[Si(CH(3))(3)](3) (Bu1), and di-tert-butyl-bis(trimethylsilyl)silane, Si[C(CH(3))(3)](2)[Si(CH(3))(3)](2) (Bu2), at room temperature and at 105 K have been determined by X-ray powder diffraction; the high-pressure behavior for pressures between 0 and 5 GPa is reported. The room-temperature structures have cubic Fm3m symmetry (Z = 4) with a = 13.2645 (2) A, V = 2333.87 (4) A(3) for Bu1 and a = 12.9673 (1) A, V = 2180.46 (3) A(3) for Bu2. The molecules are arranged in a cubic close packing (c.c.p.) and exhibit at least 48-fold orientational disorder. Upon cooling both compounds undergo a first-order phase transition at temperatures T(c) = 230 (5) K (Bu1) and T(c) = 250 (5) K (Bu2) into monoclinic structures with space group P2(1)/n. The structures at 105 K have a = 17.317 (1), b = 15.598 (1), c = 16.385 (1) A, gamma = 109.477 (4) degrees, V = 4172.7 (8) A(3) and Z = 8 for Bu1and a = 17.0089 (9), b = 15.3159 (8), c = 15.9325 (8) A, gamma = 110.343 (3) degrees, V = 3891.7 (5) A(3) and Z = 8 for Bu2. The severe disorder of the room-temperature phase is significantly decreased and only a two- or threefold rotational disorder of the molecules remains at 105 K. First-order phase transitions have been observed at pressures of 0.13-0.28 GPa for Bu1 and 0.20-0.24 GPa for Bu2. The high-pressure structures are isostructural to the low-temperature structures. The pressure dependencies of the unit-cell Volumes were fitted with Vinet equations of state and the bulk moduli were obtained. At still higher pressures further anomalies in the pressure dependencies of the lattice parameters were observed. These anomalies are explained as additional disorder-order phase transitions.

  9. Strong bioresorbable Ca phosphate-PLA nanocomposites with uniform phase distribution by attrition milling and high pressure consolidation.

    Science.gov (United States)

    Rakovsky, Artoum; Gotman, Irena; Rabkin, Eugen; Gutmanas, Elazar Y

    2013-02-01

    Highly dense bioresorbable Ca-deficient HA-PLA (CDHA-PLA) and β-TCP-PLA nanocomposite materials with high (up to 80 vol%) contents of the calcium phosphate (CaP) phase and homogeneous phase distribution were prepared via attrition milling followed by high pressure consolidation at ambient temperature. The microstructure and mechanical properties of the materials obtained were studied as a function of milling time and PLA amount. Attrition milling resulted in disintegration of β-TCP powder agglomerates down to 50-150 nm, disintegration of CDHA agglomerates and refinement of 15 × 150 nm(2) CDHA nanoparticles to a size of 8 × 20 nm(2), and in a uniform distribution of the polymer component. Very high compressive strengths up to 400 MPa and high bending strengths up to 70 MPa were obtained. For both β-TCP and CDHA-based nanocomposites, the strength characteristics increased with milling time and decreased with increasing PLA content. For CDHA-based nanocomposites, attrition milling resulted in decrease of ductility while for β-TCP-40 vol% PLA the ductility increased. The observed behavior may be a result of formation of homogeneous, relatively thick (tens of nanometers), ductile PLA layers in β-TCP-PLA nanocomposites, but very thin (several nanometers) PLA layers in attrition milled CDHA-PLA nanocomposites. Degradation of compressive and bending strength in aqueous solutions was observed for all the studied CaP-PLA nanocomposites.

  10. Determination of β-Carotene in Supplements and Raw Materials by Reversed-Phase High Pressure Liquid Chromatography

    Science.gov (United States)

    Szpylka, John; DeVries, Jonathan W.; Bhandari, S.; Bui, M.H.; Ji, D.; Konings, E.; Lewis, R.; Maas, P.; Parish, H.; Post, B.; Schierle, J.; Sullivan, D.; Taylor, A.; Wang, J.; Ware, G.; Woollard, D.; Wu, T.

    2008-01-01

    Twelve laboratories representing 4 countries participated in an interlaboratory study conducted to determine all-trans-β-carotene and total β-carotene in dietary supplements and raw materials. Thirteen samples were sent as blind duplicates to the collaborators. Results obtained from 11 laboratories are reported. For products composed as softgels and tablets that were analyzed for total β-carotene, the reproducibility relative standard deviation (RSDR) ranged from 3.35 to 23.09% and the HorRat values ranged from 1.06 to 3.72. For these products analyzed for trans β-carotene, the reproducibility relative standard deviation (RSDR) ranged from 4.28 to 22.76% and the HorRat values ranged from 0.92 to 3.37. The RSDr and HorRat values in the analysis of a beadlet raw material were substantial and it is believed that the variability within the material itself introduced significant variation in subsampling. The method uses high pressure liquid chromatography (LC) in the reversed-phase mode with visible light absorbance for detection and quantitation. If high levels of α-carotenes are present, a second LC system is used for additional separation and quantitation of the carotene species. It is recommended that the method be adopted as an AOAC Official Method. PMID:16385976

  11. Crystal structure of SrGeO3 in the high-pressure perovskite-type phase

    Directory of Open Access Journals (Sweden)

    Akihiko Nakatsuka

    2015-05-01

    Full Text Available Single crystals of the SrGeO3 (strontium germanium trioxide high-pressure phase have been synthesized successfully at 6 GPa and 1223 K. The compound crystallizes with the ideal cubic perovskite-type structure (space group Pm-3m, which consists of a network of corner-linked regular GeO6 octahedra (point-group symmetry m-3m, with the larger Sr atoms located at the centers of cavities in the form of SrO12 cuboctahedra (point-group symmetry m-3m in the network. The degrees of covalencies included in the Sr—O and the Ge—O bonds calculated from bond valences are 20.4 and 48.9%, respectively. Thus, the Ge—O bond of the GeO6 octahedron in the SrGeO3 perovskite has a strong covalency, comparable to those of the Si—O bonds of the SiO4 tetrahedra in silicates with about 50% covalency. The thermal vibrations of the O atoms in the title compound are remarkably suppressed in the directions of the Ge—O bonds. This anisotropy ranks among the largest observed in stoichiometric cubic perovskites.

  12. High pressure homogenization and two-phased anaerobic digestion for enhanced biogas conversion from municipal waste sludge.

    Science.gov (United States)

    Wahidunnabi, Abdullahil K; Eskicioglu, Cigdem

    2014-12-01

    This study compared advanced anaerobic digestion combining two-phased anaerobic digestion (2PAD) with high pressure homogenization (HPH) pretreatment to conventional anaerobic digestion of municipal sludge at laboratory scale. The study began with examination of thickened waste activated sludge (TWAS) solubilization due to HPH pretreatment at different pressure (0-12,000 psi) and chemical dose (0.009-0.036 g NaOH/g total solids). Homogenizing pressure was found as the most significant factor (p-value production (0.61-1.32 L CH4/Ldigester-d) and VS removals (43-64%). Thermophilic control, 2PAD and HPH + 2PAD systems resulted in significant pathogen removals meeting Class A biosolids requirements according to Organic Matter Recycling Regulations (OMRR) of British Columbia (BC) at 20 d SRT. Energy analysis indicated that all the digestion scenarios attained positive energy balance with 2PAD system operated at 20 d SRT producing the maximum net energy of 4.76 GJ/tonne CODadded.

  13. CaAl 12Si 4O 27, a New High-Pressure Phase Containing Al 6O 19 Clusters

    Science.gov (United States)

    Grey, I. E.; Madsen, I. C.; Hibberson, W. O.; O'Neill, H. St. C.

    2000-09-01

    CaAl12Si4O27, a new high-pressure phase in the CaO-Al2O3-SiO2 system, was prepared at 1550°C and 14 GPa. It has trigonal symmetry, P-3, with a=7.223(1) and c=8.614(3) Å. Its structure was solved using crystal chemistry principles and refined using the Rietveld method applied to powder X-ray diffraction data, Rwp=6.1%, RB=2.7%. The structure is a new type based on a close-packed anion lattice with a mixed layer stacking sequence ABACA≡(hc)2 and with Ca atoms ordered in one-seventh of the anion sites in alternate c-stacked layers. The Si atoms are ordered in both octahedral and tetrahedral sites while the Al atoms are ordered in two independent octahedral sites. Octahedral edge-shared clusters, Al6O19, occur in the structure, interconnected within the close-packed layers by corner-linking to SiO4 tetrahedra. The clusters are also connected by corner-sharing to nine-member rings of edge-shared Al- and Si-centered octahedra in adjacent layers. The new phase has structural features in common with the barium titanium ferrite of similar composition, BaFe11Ti3O23, as well as with the mineral simpsonite, Al4Ta3O13(OH), and alkali metal niobates which contain Nb6O19 clusters.

  14. High-pressure structural configuration and phase transition in celsian, BaAl2Si2O8

    Science.gov (United States)

    Curetti, Nadia; Benna, Piera; Bruno, Emiliano

    2016-10-01

    In situ high-pressure X-ray diffraction study was performed on celsian (Cls97Or3) from Jakobsberg, Sweden. A single crystal of celsian was loaded in an ETH-type diamond anvil cell, and unit-cell parameters were measured at 20 different pressures up to 6.0 GPa at room T. The evolution of the unit-cell parameters and volume as a function of pressure shows a discontinuity at P ~ 5.7 GPa indicating a displacive first-order phase transition. The P-V data were fitted by a second-order Birch-Murnaghan EoS only up to 2.55 GPa, because at higher pressures a slight change in the compressional behavior of the unit-cell volume is observed, indicating a pre-transition volume softening. The resulting EoS coefficients are V 0 = 1461.4(1) Å3 and K T0 = 88.1(6) GPa. A second crystal of celsian was loaded in the DAC cell, and single-crystal in situ HP X-ray diffraction was performed at P = 0.0001, 2.1, 4.2, 5.5, 5.9, 6.5 and 7.8 GPa. The data collections between 0 and 5.5 GPa show only a- and b-type reflections confirming the I2/c space group. The appearance of c and d-type reflections at 5.9, 6.5 and 7.8 GPa, the analysis of the systematic absence and the structural refinements define the HP phase transition as an I2/c-P21/c transition. The most significant changes with compression in celsian are the deformation in the Ba polyhedra and the variation in the T-O-T angles.

  15. Effects of gasket on coupled plastic flow and strain-induced phase transformations under high pressure and large torsion in a rotational diamond anvil cell

    Science.gov (United States)

    Feng, Biao; Levitas, Valery I.

    2016-01-01

    Combined plastic flow and strain-induced phase transformations (PTs) under high pressure in a sample within a gasket subjected to three dimensional compression and torsion in a rotational diamond anvil cell (RDAC) are studied using a finite element approach. The results are obtained for the weaker, equal-strength, and stronger high-pressure phases in comparison with low-pressure phases. It is found that, due to the strong gasket, the pressure in the sample is relatively homogenous and the geometry of the transformed zones is mostly determined by heterogeneity in plastic flow. For the equal-strength phases, the PT rate is higher than for the weaker and stronger high-pressure phases. For the weaker high-pressure phase, transformation softening induces material instability and leads to strain and PT localization. For the stronger high-pressure phase, the PT is suppressed by strain hardening during PT. The effect of the kinetic parameter k that scales the PT rate in the strain-controlled kinetic equation is also examined. In comparison with a traditional diamond anvil cell without torsion, the PT progress is much faster in RDAC under the same maximum pressure in the sample. Finally, the gasket size and strength effects are discussed. For a shorter and weaker gasket, faster plastic flow in radial and thickness directions leads to faster PT kinetics in comparison with a longer and stronger gasket. The rates of PT and plastic flows are not very sensitive to the modest change in a gasket thickness. Multiple experimental results are reproduced and interpreted. Obtained results allow one to design the desired pressure-plastic strain loading program in the experiments for searching new phases, reducing PT pressure by plastic shear, extracting kinetic properties from experiments with heterogeneous fields, and controlling homogeneity of all fields and kinetics of PTs.

  16. Phase equilibrium data and thermodynamic modeling of the system (CO{sub 2} + biodiesel + methanol) at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Pinto, Leandro F.; Segalen da Silva, Diogo Italo [Department of Chemical Engineering, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil); Rosa da Silva, Fabiano; Ramos, Luiz P. [Department of Chemistry, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil); Ndiaye, Papa M. [Department of Chemical Engineering, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil); Corazza, Marcos L., E-mail: corazza@ufpr.br [Department of Chemical Engineering, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil)

    2012-01-15

    Highlights: > We measured phase behavior for the system involving {l_brace}CO{sub 2} + biodiesel + methanol{r_brace}. > The saturation pressures were obtained using a variable-volume view cell. > The experimental data were modeled using PR-vdW2 and PR-WS equations of state. - Abstract: The main objective of this work was to investigate the high pressure phase behavior of the binary systems {l_brace}CO{sub 2}(1) + methanol(2){r_brace} and {l_brace}CO{sub 2}(1) + soybean methyl esters (biodiesel)(2){r_brace} and the ternary system {l_brace}CO{sub 2}(1) + biodiesel(2) + methanol(3){r_brace} were determined. Biodiesel was produced from soybean oil, purified, characterized and used in this work. The static synthetic method, using a variable-volume view cell, was employed to obtain the experimental data in the temperature range of (303.15 to 343.15) K and pressures up to 21 MPa. The mole fractions of carbon dioxide were varied according to the systems as follows: (0.2383 to 0.8666) for the binary system {l_brace}CO{sub 2}(1) + methanol(2){r_brace}; (0.4201 to 0.9931) for the binary system {l_brace}CO{sub 2}(1) + biodiesel(2){r_brace}; (0.4864 to 0.9767) for the ternary system {l_brace}CO{sub 2}(1) + biodiesel(2) + methanol(3){r_brace} with a biodiesel to methanol molar ratio of (1:3); and (0.3732 to 0.9630) for the system {l_brace}CO{sub 2} + biodiesel + methanol{r_brace} with a biodiesel to methanol molar ratio of (8:1). For these systems, (vapor + liquid), (liquid + liquid), (vapor + liquid + liquid) transitions were observed. The phase equilibrium data obtained for the systems were modeled using the Peng-Robinson equation of state with the classical van der Waals (PR-vdW2) and Wong-Sandler (PR-WS) mixing rules. Both thermodynamic models were able to satisfactorily correlate the phase behavior of the systems investigated and the PR-WS presented the best performance.

  17. High Pressure Biomass Gasification

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-07-29

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

  18. High-Pressure Vibrational Spectroscopy.

    Science.gov (United States)

    Pogson, Mark

    1987-09-01

    Available from UMI in association with The British Library. Requires signed TDF. The study of solids at high pressure and variable temperature enables development of accurate interatomic potential functions over wide ranges of interatomic distances. A review of the main models used in the determination of these potentials is given in Chapter one. A discussion of phonon frequency as a variable physical parameter reflecting the interatomic potential is given. A high pressure Raman study of inorganic salts of the types MSCN, (M = K,Rb,Cs & NH_4^+ ) and MNO_2, (M = K,Na) has been completed. The studies have revealed two new phases in KNO_2 and one new phase in NaNO _2 at high pressure. The accurate phonon shift data have enabled the determination of the pure and biphasic stability regions of the phases of KNO _2. A discussion of the B1, B2 relationship of univalent nitrites is also given. In the series of thiocyanates studied new phases have been found in all four materials. In both the potassium and rubidium salts two new phases have been detected, and in the ceasium salt one new phase has been detected, all at high pressure, from accurate phonon shift data. These transitions are discussed in terms of second-order mechanisms with space groups suggested for all phases, based on Landau's theory of second-order phase transitions. In the ammonium salt one new phase has been detected. This new phase transition has been interpreted as a second-order transition. The series of molecular crystals CH_3 HgX, (X = Cl,Br & I) has been studied at high pressure and at variable temperature. In Chapter five, their phase behaviour at high pressure is detailed along with the pressure dependencies of their phonon frequencies. In the chloride and the bromide two new phases have been detected. In the bromide one has been detected at high temperature and one at high pressure, and latter being interpreted as the stopping of the methyl rotation. In the chloride one phase has been found at

  19. Synchrotron X-ray diffraction studies of phase transitions and mechanical properties of nanocrystalline materials at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Prilliman, Gerald Stephen

    2003-09-01

    The behavior of nanocrystals under extreme pressure was investigated using synchrotron x-ray diffraction. A major part of this investigation was the testing of a prototype synchrotron endstation on a bend magnet beamline at the Advanced Light Source for high pressure work using a diamond anvil cell. The experiments conducted and documented here helped to determine issues of efficiency and accuracy that had to be resolved before the construction of a dedicated ''super-bend'' beamline and endstation. The major conclusions were the need for a cryo-cooled monochromator and a fully remote-controllable pressurization system which would decrease the time to change pressure and greatly reduce the error created by the re-placement of the diamond anvil cell after each pressure change. Two very different types of nanocrystal systems were studied, colloidal iron oxide (Fe{sub 2}O{sub 3}) and thin film TiN/BN. Iron oxide nanocrystals were found to have a transition from the {gamma} to the {alpha} structure at a pressure strongly dependent on the size of the nanocrystals, ranging from 26 GPa for 7.2 nm nanocrystals to 37 GPa for 3.6 nm nanocrystals. All nanocrystals were found to remain in the {alpha} structure even after release of pressure. The transition pressure was also found, for a constant size (5.7 nm) to be strongly dependent on the degree of aggregation of the nanocrystals, increasing from 30 GPa for completely dissolved nanocrystals to 45 GPa for strongly aggregated nanocrystals. Furthermore, the x-ray diffraction pattern of the pressure induced {alpha} phase demonstrated a decrease in intensity for certain select peaks. Together, these observations were used to make a complete picture of the phase transition in nanocrystalline systems. The size dependence of the transition was interpreted as resulting from the extremely high surface energy of the {alpha} phase which would increase the thermodynamic offset and thereby increase the kinetic barrier

  20. The local phase transitions of the solvent in the neighborhood of a solvophobic polymer at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Budkov, Yu. A., E-mail: urabudkov@rambler.ru [G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation); National Research University Higher School of Economics, Moscow (Russian Federation); Department of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation); Vyalov, I. I. [Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy); Kolesnikov, A. L. [Ivanovo State University, Ivanovo (Russian Federation); Institut für Nichtklassische Chemie e.V., Universitat Leipzig, Leipzig (Germany); Georgi, N., E-mail: bancocker@mail.ru [Max Planck Institute for Mathematics in the Sciences, Leipzig (Germany); Chuev, G. N. [Max Planck Institute for the Physics of Complex Systems, Dresden (Germany); Institute of Theoretical and Experimental Biophysics, Russian Academy of Science, Pushchino, Moscow Region (Russian Federation); Kiselev, M. G. [G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation); Department of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation)

    2014-11-28

    We investigate local phase transitions of the solvent in the neighborhood of a solvophobic polymer chain which is induced by a change of the polymer-solvent repulsion and the solvent pressure in the bulk solution. We describe the polymer in solution by the Edwards model, where the conditional partition function of the polymer chain at a fixed radius of gyration is described by a mean-field theory. The contributions of the polymer-solvent and the solvent-solvent interactions to the total free energy are described within the mean-field approximation. We obtain the total free energy of the solution as a function of the radius of gyration and the average solvent number density within the gyration volume. The resulting system of coupled equations is solved varying the polymer-solvent repulsion strength at high solvent pressure in the bulk. We show that the coil-globule (globule-coil) transition occurs accompanied by a local solvent evaporation (condensation) within the gyration volume.

  1. High pressure technology 1994

    Energy Technology Data Exchange (ETDEWEB)

    Kapp, J.A.; Picqueuer, L.M. (eds.)

    1994-01-01

    This volume is divided into four sessions: fracture mechanics applications to high pressure vessels; high pressure code issues; high pressure design, analysis, and safety concerns; and military and other high pressure applications. Separate abstracts were prepared for eleven papers of this conference.

  2. In situ observation of multiple phase transitions in low-melting ionic liquid [BMIM][BF4] under high pressure up to 30 GPa.

    Science.gov (United States)

    Su, Lei; Zhu, Xiang; Wang, Zheng; Cheng, Xuerui; Wang, Yongqiang; Yuan, Chaosheng; Chen, Zhenping; Ma, Chunli; Li, Fangfei; Zhou, Qiang; Cui, Qiliang

    2012-02-23

    In situ characterization of phase transitions and direct microscopic observations of a low-melting ionic liquid, 1-butyl-3-methyl imidazolium tetrafluoroborate ([BMIM][BF(4)]), has been performed in detail by Raman spectroscopy. Compression of [BMIM][BF(4)] was measured under hydrostatic pressure up to ~30.0 GPa at room temperature by using a high-pressure diamond anvil cell. With pressure increasing, the characteristic bands of [BMIM][BF(4)] displayed nonmonotonic pressure-induced frequency shifts, and it is found to undergo four successive phase transitions at around 2.25, 6.10, 14.00, and 21.26 GPa. Especially, above a pressure of 21.26 GPa, luminescence of the sample occurs, which is connected with the most significant phase transition at around this pressure. It was indicated that the structure change under high pressure might be associated with a conformational change in the butyl chain. Upon releasing pressure, the spectrum was not recovered under a pressure up to 1.16 GPa, thereby indicating that this high-pressure phase remains stable over a large pressure range between 30 and 1.16 GPa in low-melting ionic liquid [BMIM][BF(4)]. Although the sample was kept under the normal pressure for 24 h, the spectrum was recovered, and it showed that the phase transition of [BMIM][BF(4)] was reversible. In other words, such a low-melting ionic liquid [BMIM][BF(4)] remains stable even after being treated under so a high pressure of up to 30 GPa. © 2012 American Chemical Society

  3. First-principles study on the phase transition, elastic properties and electronic structure of Pt{sub 3}Al alloys under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yanjun [Key Laboratory of Oil and Gas Equipment of Ministry of Education, Southwest Petroleum University, Chengdu, Sichuan 610500 (China); Huang, Huawei [National Key Laboratory for Nuclear Fuel and Materials, Nuclear Power of China, Chengdu, Sichuan 610041 (China); Pan, Yong, E-mail: yongpanyn@163.com [State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Kunming 650106 (China); Zhao, Guanghui; Liang, Zheng [Key Laboratory of Oil and Gas Equipment of Ministry of Education, Southwest Petroleum University, Chengdu, Sichuan 610500 (China)

    2014-06-01

    Highlights: • The phase transition of Pt{sub 3}Al alloys occurs at 60 GPa. • The elastic modulus of Pt{sub 3}Al alloys increase with increasing pressure. • The cubic structure has good resistance to volume deformation under high pressure. • The pressure enhances the hybridization between Pt atom and Al atom. - Abstract: The phase transition, formation enthalpies, elastic properties and electronic structure of Pt{sub 3}Al alloys are studied using first-principle approach. The calculated results show that the pressure leads to phase transition from tetragonal structure to cubic structure at 60 GPa. With increasing pressure, the elastic constants, bulk modulus and shear modulus of these Pt{sub 3}Al alloys increase linearly and the bond lengths of Pt–Al metallic bonds and the peak at E{sub F} decrease. The cubic Pt{sub 3}Al alloy has excellent resistance to volume deformation under high pressure. We suggest that the phase transition is derived from the hybridization between Pt and Al atoms for cubic structure is stronger than that of tetragonal structure and forms the strong Pt–Al metallic bonds under high pressure.

  4. Crystal structure, equation of state, and elasticity of hydrous aluminosilicate phase, topaz-OH (Al2SiO4(OH)2) at high pressures

    Science.gov (United States)

    Mookherjee, Mainak; Tsuchiya, Jun; Hariharan, Anant

    2016-02-01

    We examined the equation of state and high-pressure elasticity of the hydrous aluminosilicate mineral topaz-OH (Al2SiO4(OH)2) using first principles simulation. Topaz-OH is a hydrous phase in the Al2O3-SiO2-H2O (ASH) ternary system, which is relevant for the mineral phase relations in the hydrated sedimentary layer of subducting slabs. Based on recent neutron diffraction experiments, it is known that the protons in the topaz-OH exhibit positional disorder with half occupancy over two distinct crystallographic sites. In order to adequately depict the proton environment in the topaz-OH, we examined five crystal structure models with distinct configuration for the protons in topaz-OH. Upon full geometry optimization we find two distinct space group, an orthorhombic Pbnm and a monoclinic P21/c for topaz-OH. The topaz-OH with the monoclinic P21/c space group has a lower energy compared to the orthorhombic Pbmn space group symmetry. The pressure-volume results for the monoclinic topaz-OH is well represented by a third order Birch-Murnaghan formulation, with V0mon = 348.63 (±0.04) Å3, K0mon = 164.7 (±0.04) GPa, and K0mon = 4.24 (±0.05). The pressure-volume results for the orthorhombic topaz-OH is well represented by a third order Birch-Murnaghan formulation, with V0orth = 352.47 (±0.04) Å3, K0orth = 166.4 (±0.06) GPa, and K0orth = 4.03 (±0.04). While the bulk moduli are very similar for both the monoclinic and orthorhombic topaz-OH, the shear elastic constants and the shear moduli are very sensitive to the position of the proton, orientation of the O-H dipole, and the space group symmetry. The S-wave anisotropy for the orthorhombic and monoclinic topaz-OH are also quite distinct. In the hydrated sedimentary layer of subducting slabs, transformation of a mineral assemblage consisting of coesite (SiO2) and diaspore (AlOOH) to topaz-OH (Al2SiO4(OH)2) is likely to be accompanied by an increase in density, compressional velocity, and shear wave velocity. However

  5. Modelling ruptures of buried high-pressure dense-phase CO2 pipelines in carbon capture and storage applications - Part II. A full-scale rupture

    OpenAIRE

    Wareing, CJ; Fairweather, M.; Falle, SAEG; Woolley, RM

    2015-01-01

    Carbon capture and storage (CCS) presents a short-term option for significantly reducing the amount of carbon dioxide (CO2) released into the atmosphere. National Grid initiated the COOLTRANS research programme to consider the CCS pipeline transportation of high-pressure dense-phase CO2, including the development and application of a mathematical model for predicting the sonic near-field dispersion of pure CO2 following pipeline venting or failure. In Part I (Wareing et al., 2015a) validation...

  6. Phase transition and optical properties of CaCl2 under high pressure by ab initio pseudopotential plane-wave calculations

    Science.gov (United States)

    Liu, Y. H.; Ma, Y. M.; He, Z.; Cui, T.; Liu, B. B.; Zou, G. T.

    2007-10-01

    We present a detailed investigation of CaCl2 under high pressure in CaCl2 (Pnnm,Z = 2) and α-PbO2 (Pbcn, Z = 4) phases, respectively. Theoretical calculations are performed by using the ab initio pseudopotential plane-wave method based on the density functional method. We estimate the transition pressure between the two phases by the crossing point of their enthalpies, which are equivalent to the Gibbs free energy at zero temperature, after optimizing the structures under high pressure. Our results show that the transition happens at about 2.9 GPa, which is in agreement with the experimental data. We calculate the structural parameters, charge transfers, bond structures, density of states and optical properties. The calculated results show that there are no charge transfers in CaCl2 structure under high pressure. It is found that the transitions from the Cl 3p to Ca 4s and Cl 3s to Ca 3p orbitals contribute mainly to the dielectric function. The optical properties of CaCl2 (Pnnm, Z = 2) do not vary much under pressure. However, some of the dispersion curves of optical constants in the α-PbO2 (Pbcn, Z = 4) phase are changed significantly under pressure.

  7. Phase transition and optical properties of CaCl{sub 2} under high pressure by ab initio pseudopotential plane-wave calculations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Y H; Ma, Y M; He, Z; Cui, T; Liu, B B; Zou, G T [National Lab of Superhard Materials, Jilin University, Changchun 130012 (China)

    2007-10-24

    We present a detailed investigation of CaCl{sub 2} under high pressure in CaCl{sub 2} (Pnnm,Z = 2) and {alpha}-PbO{sub 2} (Pbcn, Z = 4) phases, respectively. Theoretical calculations are performed by using the ab initio pseudopotential plane-wave method based on the density functional method. We estimate the transition pressure between the two phases by the crossing point of their enthalpies, which are equivalent to the Gibbs free energy at zero temperature, after optimizing the structures under high pressure. Our results show that the transition happens at about 2.9 GPa, which is in agreement with the experimental data. We calculate the structural parameters, charge transfers, bond structures, density of states and optical properties. The calculated results show that there are no charge transfers in CaCl{sub 2} structure under high pressure. It is found that the transitions from the Cl 3p to Ca 4s and Cl 3s to Ca 3p orbitals contribute mainly to the dielectric function. The optical properties of CaCl{sub 2} (Pnnm, Z = 2) do not vary much under pressure. However, some of the dispersion curves of optical constants in the {alpha}-PbO{sub 2} (Pbcn, Z = 4) phase are changed significantly under pressure.

  8. Two-Phase Critical Discharge of Initially Saturated or Subcooled Water Flowing in Sharp-Edgred Tubes at High Pressure

    Institute of Scientific and Technical Information of China (English)

    1995-01-01

    The transient critical flow experiment with sharp-deged tubes as the break geometries is conducted in high pressure convective circulation test loop of Xi'an Jiantong University.The initial Steady operation pressure is up to 22.0MPa.An empirical correlation was made to obtain the critical mass flow rates,the critical pressure ratio and the thermal nonequilibrium number were correlated as the functions of the tube length to tube diameter ratio L/D.The predicted critical mass flow rate gets a higher accureacy for short tubes with L/D 12.

  9. SINGLE CRYSTAL DIFFRACTION OF SIDERITE UP TO 54 GPA AND HIGH PRESSURE-HIGH TEMPERATURE PHASES IN THE Fe-C-O SYSTEM (Invited)

    Science.gov (United States)

    Lavina, B.; Dera, P. K.; Downs, R. T.

    2009-12-01

    Phases in the Fe-C-O system are of interest for the deep carbon cycle, they might play an important role in buffering the mantle fO2. Carbon is also common in the fluid phases that greatly influence the Earth’s processes. The study of the high pressure behavior of siderite and of the phases synthesized after laser heating offers a good opportunity to illustrate the advantages and importance of single crystal diffraction in the high pressure science. The structure of siderite, FeCO3, has been refined up to 54 GPa across the spin pairing transition. Splitting of the diffraction peaks at the transition pressure provides unequivocal evidence of the sharpness of the spin crossover and of the absence of any intermediate volume and therefore of an intermediate spin state at ambient temperature. Diffraction intensities were collected in about 30 minutes at a bending magnet station (HPCAT, APS) and in about one minute at an insertion device station (GSECARS, APS). The quality of the refinement is unvaried in the investigated range, and the results obtained from the two different radiation and detectors are consistent. The refinements provide an accurate and robust determination of the dependence of bond distances and angles with pressure. Subtle structural rearrangements associated with the collapse of the octahedral cation size will be discussed. In situ laser heating is a very powerful method to study minerals at the actual P-T of the Earth’s deep interior. Overcoming the kinetic barriers required for bond breaking and atom diffusion, high pressure-high temperature phases may be synthesized. The analysis of high-pressure phases is very challenging. Diffraction patterns are usually of moderate quality and resolution, furthermore in addition to the sample, the pattern contains the contribution of other phases such as those used to insulate the anvils, to provide a pressure medium and a pressure marker. In several cases after laser heating, we observed phase transitions

  10. Study of cements silicate phases hydrated under high pressure and high temperature; Etude des phases silicatees du ciment hydrate sous haute pression et haute temperature

    Energy Technology Data Exchange (ETDEWEB)

    Meducin, F.

    2001-10-01

    This study concerns the durability of oil-well cementing. Indeed, in oil well cementing a cement slurry is pumped down the steel casing of the well up the annular space between it and the surrounding rock to support and protect the casing. The setting conditions of pressure and temperature may be very high (up to 1000 bar and 250 deg C at the bottom of the oil-well). In this research, the hydration of the main constituent of cement, synthetic tri-calcium silicate Ca{sub 3}SiO{sub 2}, often called C{sub 3}S (C = CaO; S = SiO{sub 2} and H H{sub 2}O), is studied. Calcium Silicate hydrates are prepared in high-pressure cells to complete their phase diagram (P,T) and obtain the stability conditions for each species. Indeed, the phases formed in these conditions are unknown and the study consists in the hydration of C{sub 3}S at different temperatures, pressures, and during different times to simulate the oil-well conditions. In a first step (until 120 deg C at ambient pressure) the C-S-H, a not well crystallized and non-stoichiometric phase, is synthesized: it brings adhesion and mechanical properties., Then, when pressure and temperature increase, crystallized phases appear such as jaffeite (Ca{sub 6}(Si{sub 2}O{sub 7})(OH){sub 6}) and hillebrandite (Ca{sub 2}(SiO{sub 3})(OH){sub 2}). Silicon {sup 29}Si Nuclear Magnetic Resonance (using standard sequences MAS, CPMAS) allow us to identify all the silicates hydrates formed. Indeed, {sup 29}Si NMR is a valuable tool to determine the structure of crystallized or not-well crystallized phases of cement. The characterization of the hydrated samples is completed by other techniques: X- Ray Diffraction and Scanning Electron Microscopy. The following results are found: jaffeite is the most stable phase at C/S=3. To simulate the hydration of real cement, hydration of C{sub 3}S with ground quartz and with or without super-plasticizers is done. In those cases, new phases appear: kilchoanite mainly, and xonotlite. A large amount of

  11. Structural transition of FeSe under high pressure

    Institute of Scientific and Technical Information of China (English)

    Li Wei; Chen Jun-Fang; He Qin-Yu; Wang Teng; Pan Zhong-Liang

    2011-01-01

    The density functional calculations of the energy band structure and density of state for the tetragonal PbO-type phase α-FeSe and hexagonal NiAs-type phase β-FeSe are reported in this paper. The structural phase transition from tetragonal to hexagonal FeSe under high pressure is investigated, it is found that the calculated transition pressure for the α→β phase transformation is 8.5 GPa. Some fluctuations in the transition pressure maybe occurred by different external factors such as temperature and stress condition. There is about 17% volume collapse accompanying the α→β phase transformation.

  12. High pressure investigations on hydrous magnesium silicate-phase A using first principles calculations: H---H repulsion and changes in hydrogen bond geometry with compression

    Science.gov (United States)

    Poswal, H. K.; Sharma, Surinder; Sikka, S. K.

    2009-09-01

    We have carried out first principles structural relaxation calculations on the hydrous magnesium silicate Phase A (Mg7Si2O8(OH)6) under high pressures. Our results show that phase A does not undergo any phase transition upto ~ 45 GPa. We find that non-bonded H--H distance reaches a limiting value of 1.85 angstrom at about 45 GPa. The H--H repulsive strain releasing mechanism in Phase A is found to be dramatically different from the hydrogen bond bending one that was proposed by Hofmeister et al1 for Phase B. It is based on the reduction of one of the O-H bond distances with compression.

  13. High-pressure phases in shock-induced melt of the unique highly shocked LL6 chondrite Northwest Africa 757

    Science.gov (United States)

    Hu, Jinping; Sharp, Thomas G.

    2016-07-01

    Northwest Africa 757 is unique in the LL chondrite group because of its abundant shock-induced melt and high-pressure minerals. Olivine fragments entrained in the melt transform partially and completely into ringwoodite. Plagioclase and Ca-phosphate transform to maskelynite, lingunite, and tuite. Two distinct shock-melt crystallization assemblages were studied by FIB-TEM analysis. The first melt assemblage, which includes majoritic garnet, ringwoodite plus magnetite-magnesiowüstite, crystallized at pressures of 20-25 GPa. The other melt assemblage, which consists of clinopyroxene and wadsleyite, solidified at ~15 GPa, suggesting a second veining event under lower pressure conditions. These shock features are similar to those in S6 L chondrites and indicate that NWA 757 experienced an intense impact event, comparable to the impact event that disrupted the L chondrite parent body at 470 Ma.

  14. Phase formation in the (1-y)BiFeO3-yBiScO3 system under ambient and high pressure

    Science.gov (United States)

    Salak, A. N.; Khalyavin, D. D.; Pushkarev, A. V.; Radyush, Yu. V.; Olekhnovich, N. M.; Shilin, A. D.; Rubanik, V. V.

    2017-03-01

    Formation and thermal stability of perovskite phases in the BiFe1-yScyO3 system (0≤y≤0.70) were studied. When the iron-to-scandium substitution rate does not exceed about 15 at%, the single-phase perovskite ceramics with the rhombohedral R3c symmetry (as that of the parent compound, BiFeO3) can be prepared from the stoichiometric mixture of the respective oxides at ambient pressure. Thermal treatment of the oxide mixtures with a higher content of scandium results in formation of two main phases, namely a BiFeO3-like R3c phase and a cubic (I23) sillenite-type phase based on γ-Bi2O3. Single-phase perovskite ceramics of the BiFe1-yScyO3 composition were synthesized under high pressure from the thermally treated oxide mixtures. When y is between 0 and 0.25 the high-pressure prepared phase is the rhombohedral R3c with the √2ap×√2ap×2√3ap superstructure (ap 4 Å is the pseudocubic perovskite unit-cell parameter). The orthorhombic Pnma phase (√2ap×4ap×2√2ap) was obtained in the range of 0.30≤y≤0.60, while the monoclinic C2/c phase (√6ap×√2ap×√6ap) is formed when y=0.70. The normalized unit-cell volume drops at the crossover from the rhombohedral to the orthorhombic composition range. The perovskite BiFe1-yScyO3 phases prepared under high pressure are metastable regardless of their symmetry. At ambient pressure, the phases with the compositions in the ranges of 0.20≤y≤0.25, 0.30≤y<0.50 and 0.50≤y≤0.70 start to decompose above 970, 920 and 870 K, respectively.

  15. Physical properties and phase diagram of the magnetic compound Cr0.26NbS1.74 at high pressures

    Science.gov (United States)

    Sidorov, V. A.; Petrova, A. E.; Pinyagin, A. N.; Kolesnikov, N. N.; Khasanov, S. S.; Stishov, S. M.

    2016-06-01

    We report the results of a study of magnetic, electrical, and thermodynamic properties of a single crystal of the magnetic compound Cr0.26NbS1.74 at ambient and high pressures. Results of the measurements of magnetization as a function of temperature reveal the existence of a ferromagnetic phase transition in Cr0.26NbS1.74. The effective number of Bohr magnetons per Cr atom in the paramagnetic phase of Cr0.26NbS1.74 is µeff ≈ 4.6µB, which matches the literature data for Cr1/3NbS2. Similarly, the effective number of Bohr magnetons per Cr atom in the saturation fields is rather close in both substances and corresponds to the number of magnetons in the Cr+3 ion. In contrast to the stoichiometric compound, Cr0.26NbS1.74 does not show a metamagnetic transition, that indicates the lack of a magnetic soliton. A high-pressure phase diagram of the compound reveals the quantum phase transition at T = 0 and P ≈ 4.2 GPa and the triple point situated at T ≈ 20 K and P ≈ 4.2 GPa.

  16. Theoretical study of high-pressure phase stability of NaZr2(PO4)3 via elastic constants and equation of state

    Science.gov (United States)

    Chinnappan, Ravi; Panigrahi, B. K.

    2017-03-01

    Phase stability of NaZr_2(PO_4)_3 has been studied through density functional theory calculations of elastic constants, equation of state and enthalpies. The changes in elastic constants as a function of pressure show that the ambient rhombohedral (Rbar{3}c) NaZr_2(PO_4)_3 becomes unstable above 8 GPa and this instability is driven by a softening of C_{44} elastic constant through one of the Born stability criteria. High-pressure equation-of-state and enthalpy calculations further show that the ambient rhombohedral (Rbar{3}c) structure transforms first into another rhombohedral ( R3) phase and subsequently to LiZr_2(PO_4)_3-type orthorhombic phase at pressures above 6 and 8 GPa respectively which are in agreement with a recent x-ray diffraction study. Analysis of interatomic distances show that LiZr_2(PO_4)_3-type orthorhombic structure allows for shorter Na-O and Zr-P bonds at high pressures which appears to enable strong bonding and stability. Calculated formation enthalpy and bulk modulus of the ambient phase of NaZr_2(PO_4)_3 are found to be in reasonable agreement with the respective experimental values.

  17. High-pressure synthesis and superconductivity of the Laves phase compound Ca(Al,Si)2 composed of truncated tetrahedral cages Ca@(Al,Si))12.

    Science.gov (United States)

    Tanaka, Masashi; Zhang, Shuai; Inumaru, Kei; Yamanaka, Shoji

    2013-05-20

    The Zintl compound CaAl2Si2 peritectically decomposes to a new ternary cubic Laves phase Ca(Al,Si)2 and an Al-Si eutectic at temperatures above 750 °C under a pressure of 13 GPa. The ternary Laves phase compound can also be prepared as solid solutions Ca(Al(1-x)Si(x))2 (0.35 ≤ x ≤ 0.75) directly from the ternary mixtures under high-pressure and high-temperature conditions. The cubic Laves phase structure can be regarded as a type of clathrate compound composed of face-sharing truncated tetrahedral cages with Ca atoms at the center, Ca@(Al,Si)12. The compound with a stoichiometric composition CaAlSi exhibits superconductivity with a transition temperature of 2.6 K. This is the first superconducting Laves phase compound composed solely of commonly found elements.

  18. Influence of strain amount on stabilization of {omega}-phase in pure Ti by severe plastic deformation under high-pressure torsion

    Energy Technology Data Exchange (ETDEWEB)

    Todaka, Y; Azuma, H; Ohnishi, Y; Umemoto, M [Department of Production Systems Engineering, Toyohashi University of Technology, Hibarigaoka 1-1, Tempaku, Toyohashi, Aichi 441-8580 (Japan); Suzuki, H, E-mail: todaka@martens.pse.tut.ac.j [Quantum Beam Science Directorate, Japan Atomic Energy Agency, Shirakata-Shirane 2-4, Tokai, Naka, Ibaraki 319-1195 (Japan)

    2010-07-01

    In pure Ti, the influence of shear deformation on the {alpha} to {omega} transformation and the development of texture in the {omega}-phase under high-pressure torsion (HPT) straining were investigated by means of X-ray and neutron diffractions. The fraction of {omega}-phase increased with strain in the {omega}-phase state. Bulk submicrocrystalline {omega}-Ti was fabricated by HPT-straining under the compressive pressure P = 5 GPa with the equivalent strain {epsilon}{sub eq} > 110 at the rotation speed of 3.3 x 10{sup -3} rev. per sec. (0.2 rev. per min.) at room temperature. The texture of {omega}-phase evolved by HPT-straining with the prismatic planes parallel to the shear direction of HPT-straining and the basal planes perpendicular to it.

  19. The particle image velocimetry method in the study of the dynamics of phase transitions induced by high pressures in triolein and oleic acid

    Science.gov (United States)

    Tefelski, D. B.; Kulisiewicz, L.; Wierschem, A.; Delgado, A.; Rostocki, A. J.; Siegoczyński, R. M.

    2011-03-01

    Particle image velocimetry (PIV) is an optical measurement method capable of providing visualisation of velocity field of particle flow in fluids. After analysis of data acquired in the form of an image sequence, it is possible to retrieve information about flow parameters as mean values of velocity, vorticity, shear and normal strain. This paper presents the results of high pressure experiments using this method applied to triolein and oleic acid samples in their phase transition region. A high pressure optical chamber, He-Ne laser and light-sheet optics together with a digital camera and image acquisition computer allow us to study the motion of particles in high pressure conditions. The set-up was similar to that presented in Özmutlu et al. [Momentum and energy transfer during phase change of water under high hydrostatic pressure, Innov. Food Sci. Emerg. Technol. 7(3) (2006), pp. 161-168] and Kulisiewicz et al. [Visualization of pressure-shift freezing and thawing of concentrated aqueous sucrose solutions, High Press. Res. 27(2) (2007), pp. 291-297]. The analysis of phase transition dynamics in triolein and oleic acid is an extension to the work presented in Tefelski et al. [The investigation of the dynamics of the phase transformation in triolein and oleic acid under pressure, J. Phys.: Conf. Ser. 121(142004) (2008), pp. 1-6]. Oleic acid is a monounsaturated fatty acid and has a bent rod shape. Triolein is a triglyceride and has a "chair"-like shape. It is the base particle of many vegetable oils, especially olive oil. Triolein consists of three chains of oleic acid bound by a glycerol part. Information obtained by the study of phase transitions dynamics is important for food science and food technology processes which involve high pressure treatment. The PIV method shows differences in the solidification process of both substances in time, the existence of inhomogeneities (layers of different densities in the observed flow) and allows us to calculate the

  20. Chromium at High Pressure

    Science.gov (United States)

    Jaramillo, Rafael

    2012-02-01

    Chromium has long served as the archetype of spin density wave magnetism. Recently, Jaramillo and collaborators have shown that Cr also serves as an archetype of magnetic quantum criticality. Using a combination of x-ray diffraction and electrical transport measurements at high pressures and cryogenic temperatures in a diamond anvil cell, they have demonstrated that the N'eel transition (TN) can be continuously suppressed to zero, with no sign of a concurrent structural transition. The order parameter undergoes a broad regime of exponential suppression, consistent with the weak coupling paradigm, before deviating from a BCS-like ground state within a narrow but accessible quantum critical regime. The quantum criticality is characterized by mean field scaling of TN and non mean field scaling of the transport coefficients, which points to a fluctuation-induced reconstruction of the critical Fermi surface. A comparison between pressure and chemical doping as means to suppress TN sheds light on different routes to the quantum critical point and the relevance of Fermi surface nesting and disorder at this quantum phase transition. The work by Jaramillo et al. is broadly relevant to the study of magnetic quantum criticality in a physically pure and theoretically tractable system that balances elements of weak and strong coupling. [4pt] [1] R. Jaramillo, Y. Feng, J. Wang & T. F. Rosenbaum. Signatures of quantum criticality in pure Cr at high pressure. Proc. Natl. Acad. Sci. USA 107, 13631 (2010). [0pt] [2] R. Jaramillo, Y. Feng, J. C. Lang, Z. Islam, G. Srajer, P. B. Littlewood, D. B. McWhan & T. F. Rosenbaum. Breakdown of the Bardeen-Cooper-Schrieffer ground state at a quantum phase transition. Nature 459, 405 (2009).

  1. Initial phases of explosion earthquakes accompanying Vulcanian eruptions at Lokon-Empung volcano, Indonesia

    Science.gov (United States)

    Yamada, Taishi; Aoyama, Hiroshi; Nishimura, Takeshi; Yakiwara, Hiroshi; Nakamichi, Haruhisa; Oikawa, Jun; Iguchi, Masato; Hendrasto, Muhamad; Suparman, Yasa

    2016-11-01

    We examine the initial phases of explosion earthquakes accompanying Vulcanian eruptions at Lokon-Empung volcano in Indonesia to reveal the triggering process of explosive eruptions. In 2012-2013, 56 Vulcanian eruptions at Lokon-Empung were observed by our temporary observation network being comprised of four broadband seismometers and two infrasound microphones at 1.6-6.8 km from the active vent. The seismic records of each explosion earthquake share almost the same waveform characteristics of initial phases, consisting of a small compressional onset (P phase) and a subsequent large dilatational phase (D phase). Particle orbits of both phases show straight motion from beneath the active vent, which suggests that these phases are composed of a longitudinal body wave. For each explosion, the origin times of the P phase precedes 0.8-2.5 s before the occurrence of an explosion at the vent that are detected by infrasound data. Since the signal-to-noise ratio of the P phase is insufficient for a quantitative analysis, we analyze the D phase dominating the initial phases. Our analysis for the signals of 0.2-1.0 Hz shows the D phase are well explained by a cylindrical contraction source with a half-cosine shaped time function located at 1.0-1.3 km depth beneath the active vent. We also recognize that some explosions are followed by a prominent tremor that coincides with continuous ash emission (ET). The seismic amplitudes and intensity of the D phase of events in ET are larger than the explosions without accompanying tremor (EX). The frequency distribution of the time interval from the previous eruption is also different in the events in ET and EX. The implosion source in the initial phases of explosion earthquakes at several km beneath the active vent has been reported at Sakurajima volcano. Since our result shows considerable agreement with the previous works at Sakurajima, both Lokon-Empung and Sakurajima may share similar initial processes of Vulcanian eruptions.

  2. High-pressure phase diagram and equation of state of solid helium from single-crystal X-ray diffraction to 23.3 GPa

    Science.gov (United States)

    Mao, H. K.; Hemley, R. J.; Jephcoat, A. P.; Finger, L. W.; Wu, Y.

    1988-01-01

    Single-crystal X-ray diffraction measurements have been performed on solid He-4 from 15.6 to 23.3 GPa at 300 K with synchrotron radiation. The diffraction patterns demonstrate that the structure of the solid is hexagonal close packed over this pressure-temperature range, contrary to both the interpretation of high-pressure optical studies and to theoretical predictions. The solid is more compressible than is indicated by equations of state calculated with recently determined helium pair potentials. The results suggest that a significant revision of current views of the phase diagram and energetics of dense solid helium is in order.

  3. High-Pressure Phase Equilibria in Systems Containing CO2 and Ionic Liquid of the [Cnmim][Tf2N] Type

    OpenAIRE

    Sedláková, Z.; Wagner, Z.

    2012-01-01

    In this review, we present a comparison of the high-pressure phase behaviour of binary systems constituted of CO2 and ionic liquids of the [Cn(m)mim][Tf2N] type. The comparative study shows that the solubility of CO2 in ionic liquids of the [Cnmim][Tf2N] type generally increases with increasing pressure and decreasing temperature, but some peculiarities have been observed. The solubility of CO2 in ionic liquid solvents was correlated using the Soave–Redlich–Kwong equation of state. The result...

  4. Effects of grinding-induced grain boundary and interfaces on electrical transportation and structure phase transition in ZnSe under high pressure

    Science.gov (United States)

    Jie, Yang; Pei, Wang; Guo-Zhao, Zhang; Xiao-Xue, Zhou; Jing, Li; Cai-Long, Liu

    2016-06-01

    Interface and scale effects are the two most important factors which strongly affect the structure and the properties of nano-/micro-crystals under pressure. We conduct an experiment under high pressure in situ alternating current impedance to elucidate the effects of interface on the structure and electrical transport behavior of two ZnSe samples with different sizes obtained by physical grinding. The results show that (i) two different-sized ZnSe samples undergo the same phase transitions from zinc blend to cinnabar-type phase and then to rock salt phase; (ii) the structural transition pressure of the 859-nm ZnSe sample is higher than that of the sample of 478 nm, which indicates the strong scale effect. The pressure induced boundary resistance change is obtained by fitting the impedance spectrum, which shows that the boundary conduction dominates the electrical transport behavior of ZnSe in the whole experimental pressure range. By comparing the impedance spectra of two different-sized ZnSe samples at high pressure, we find that the resistance of the 478-nm ZnSe sample is lower than that of the 859-nm sample, which illustrates that the sample with smaller particle size has more defects which are due to physical grinding. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404133 and 11374121) and the Program of Science and Technology Development Plan of Jilin Province, China (Grant No. 20140520105JH).

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

    Science.gov (United States)

    Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

    2016-12-01

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

  6. High pressure phase equilibrium of ternary and multicomponent alkane mixtures in the temperature range from (283–473) K

    DEFF Research Database (Denmark)

    Regueira Muñiz, Teresa; Liu, Yiqun; Wibowo, Ahmad A.

    2017-01-01

    /n-butane/n-octane/n-dodecane/n-hexadecane/n-eicosane as model reservoir fluids and measured their phase equilibrium in the temperature range from (283–473) K by using a variable volume cell with full visibility. Their phase envelopes and liquid volume fractions below the saturation pressure have been measured. Four equations of state, including Soave......-Redlich-Kwong (SRK), Peng-Robinson (PR), Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT), and Soave-Benedict-Webb-Rubin (Soave-BWR), have been used to predict phase equilibrium of the measured systems. PR and PC-SAFT give better results than others and Soave-BWR gives poor phase envelope predictions...... which are quite distinct from the predictions by other models. It is generally challenging for any of the tested models to predict all the measured phase envelopes with high accuracy. For predictive calculation of the liquid fractions, the agreement in the low pressure region is good whereas...

  7. High-pressure differential thermal analysis (DTA) of the phase behaviors of didodecyl-dimethylammoniumbromide (DDAB) and ditetradecyl-dimethylammoniumbromide (DTAB)

    Science.gov (United States)

    Hamann, F.; Reuter, John; Wuerflinger, A.; Godlewska, Malgorzata; Dynarowicz, Patrycja

    1998-01-01

    Dialkyldimethylammonium halides are known for their applications as commercial detergents and for their membrane-mimetic properties. They display both thermotropic and lyotropic liquid crystalline properties. In this work we establish the T(p)-phase diagrams of two representatives, namely didodecyl- and ditetradecyl-ammonium bromides. The transitions between crystal, smectic Ii and smectic I phases were recorded using a high-pressure differential thermal analysis device. For both compounds the stable range of smectic II phase is pressure-limited, resulting in a triple point crystal/smectic II/smectic I. Enthalpy changes at ambient pressure have been determined with the aid of a commercial heat flux differential scanning calorimeter. Volume changes were calculated from the slopes of the transitions lines, employing the Clausius Clapeyron equation.

  8. The effect of morphology and confinement on the high-pressure phase transition in ZnO nanostructure

    Energy Technology Data Exchange (ETDEWEB)

    Kotmool, Komsilp; Bovornratanaraks, Thiti, E-mail: thiti.b@chula.ac.th [Center of Excellence in Forum for Theoretical Science, Department of Physics, Faculty of Science, Chulalongkorn University, Bangkok 10330 (Thailand); Chakraborty, Sudip [Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530, SE 75121 Uppsala (Sweden); Ahuja, Rajeev [Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530, SE 75121 Uppsala (Sweden); Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), S-100 44 Stockholm (Sweden)

    2015-03-21

    The transition pressure (P{sub t}) of the B4-to-B1 phase transformation of zinc oxide nanoparticle (n-ZnO) structures was investigated in terms of their size and morphology. Nanorods, nanopencils, nanopyramids, nanowires, and nanotubes of the B4 phase in various sizes were directly built up by accounting for the atomic basis of the core and surface regions. The previously proposed transformation path was performed for constructing shapes and sizes compatible with B1 phases. Using systematic density functional theory, the surfaces were cleaved from the optimized crystal structures at different pressures in both the B4 and B1 phases. A method for calculating the surface energy at different pressures is proposed using an asymmetric slab model. Using the proposed model, the transition pressure of n-ZnO structures was found to significantly depend on their morphology and size, which is in good agreement with the available experimental reports.

  9. Polymorphism of iron at high pressure: A 3D phase-field model for displacive transitions with finite elastoplastic deformations

    Science.gov (United States)

    Vattré, A.; Denoual, C.

    2016-07-01

    A thermodynamically consistent framework for combining nonlinear elastoplasticity and multivariant phase-field theory is formulated at large strains. In accordance with the Clausius-Duhem inequality, the Helmholtz free energy and time-dependent constitutive relations give rise to displacive driving forces for pressure-induced martensitic phase transitions in materials. Inelastic forces are obtained by using a representation of the energy landscape that involves the concept of reaction pathways with respect to the point group symmetry operations of crystal lattices. On the other hand, additional elastic forces are derived for the most general case of large strains and rotations, as well as nonlinear, anisotropic, and different elastic pressure-dependent properties of phases. The phase-field formalism coupled with finite elastoplastic deformations is implemented into a three-dimensional Lagrangian finite element approach and is applied to analyze the iron body-centered cubic (α-Fe) into hexagonal close-packed (ɛ-Fe) phase transitions under high hydrostatic compression. The simulations exhibit the major role played by the plastic deformation in the morphological and microstructure evolution processes. Due to the strong long-range elastic interactions between variants without plasticity, a forward α → ɛ transition is energetically unfavorable and remains incomplete. However, plastic dissipation releases considerably the stored strain energy, leading to the α ↔ ɛ ↔α‧ (forward and reverse) polymorphic phase transformations with an unexpected selection of variants.

  10. The nonlinear anomalous lattice elasticity associated with the high-pressure phase transition in spodumene: A high precission static compression study

    CERN Document Server

    Ullrich, A; Miletich, R; 10.1007/s00269-009-0300-8

    2010-01-01

    The high-pressure behavior of the lattice elasticity of spodumene, LiAlSi2O6, was studied by static compression in a diamond-anvil cell up to 9.3 GPa. Investigations by means of single-crystal XRD and Raman spectroscopy within the hydrostatic limits of the pressure medium focus on the pressure ranges around similar to 3.2 and similar to 7.7 GPa, which have been reported previously to comprise two independent structural phase transitions. While our measurements confirm the well-established first-order C2/c-P2(1)/c transformation at 3.19 GPa (with 1.2% volume discontinuity and a hysteresis between 0.02 and 0.06 GPa), both unit-cell dimensions and the spectral changes observed in high-pressure Raman spectra give no evidence for structural changes related to a second phase transition. Monoclinic lattice parameters and unit-cell volumes at in total 59 different pressure points have been used to re-calculate the lattice-related properties of spontaneous strain, volume strain, and the bulk moduli as a function of pr...

  11. High pressure phases in NWA 8711, a shock melted L6 chondrite from Northwest Africa: a combined Raman and EMPA study.

    Science.gov (United States)

    Moggi Cecchi, V.; Pratesi, G.; Caporali, S.; Zoppi, M.

    We report the occurrence of two coexisting high-pressure assemblages in shock-induced black veins of NWA 8711, an L6 chondrite recently found in Northwest Africa. The main phases of the host rock are olivine, enstatite, diopside, plagioclase, iron-nickel alloy and troilite. The presence of typical shock metamorphic features both in olivine and pyroxene, as well as of maskelynite and melt veins point to a shock stage S6. Two coexisting distinct assemblages were observed in the shock-melted areas: (1) a very fine-grained intergrowth of silicate phases sprinkled with fine-grained metal and troilite blebs and (2) a coarser-grained polycrystalline aggregate consisting of ringwoodite crystals. EMPA analyses were performed on both the chondritic matrix and on individual grains of the shock-melted area to characterize their mineralogical composition. EMPA analyses on the coarse-grained area suggested the presence of shock-generated ringwoodite and low-Ca majorite. These data are confirmed by Micro-Raman point analyses. The analyses performed on the fine-grained portion of the veins allowed to determine the presence of a majorite-pyrope solid solution. According to literature data the majorite-pyrope solid solution suggests a crystallization from a shock-melted chondritic matrix under high pressures and temperatures. Ringwoodite and low-Ca majorite were instead formed by solid state transformation of olivine and low-Ca pyroxene originally present in the meteorite.

  12. X-ray diffraction and Raman study of DL-alanine at high pressure: revision of phase transitions.

    Science.gov (United States)

    Tumanov, Nikolay A; Boldyreva, Elena V

    2012-08-01

    The effect of pressure on DL-alanine has been studied by X-ray powder diffraction (up to 8.3 GPa), single-crystal X-ray diffraction and Raman spectroscopy (up to ~6 GPa). No structural phase transitions have been observed. At ~1.5-2 GPa, cell parameters b and c become accidentally equal to each other, but the space-group symmetry does not change. There is no phase transition between 1.7 and 2.3 GPa, contrary to what has been reported earlier [Belo et al. (2010). Vibr. Spectrosc. 54, 107-111]. The presence of the second phase transition, which was claimed to appear within the pressure range from 6.0 to 7.3 GPa (Belo et al., 2010), is also argued. The changes in the Raman spectra have been shown to be continuous in all the pressure ranges studied.

  13. Elasticity of single-crystal NAL phase at high pressure: A potential source of the seismic anisotropy in the lower mantle

    Science.gov (United States)

    Wu, Ye; Yang, Jing; Wu, Xiang; Song, Maoshuang; Yoshino, Takashi; Zhai, Shuangmeng; Qin, Shan; Huang, Haijun; Lin, Jung-Fu

    2016-08-01

    The new hexagonal aluminous phase, named the NAL phase, is expected to be stable at depths of CaFe2O4-type aluminous phase. Here elasticity of the single-crystal NAL phase is investigated using Brillouin light scattering coupled with diamond anvil cells up to 20 GPa at room temperature. Analysis of the results shows that the substitution of iron lowers the shear modulus of the NAL phase by ~5% (~6 GPa) but does not significantly affect the adiabatic bulk modulus. The NAL phase exhibits high-velocity anisotropies with AVP = 14.7% and AVS = 15.12% for the Fe-bearing phase at ambient conditions. The high AVS of the NAL phase mainly results from the high anisotropy of the faster VS1 (13.9~15.8%), while the slower VS2 appears almost isotropic (0.1~2.8%) at ambient and high pressures. The AVP and AVS of the NAL phase decrease with increasing pressure but still have large values with AVP = 11.4% and AVS = 14.12% for the Fe-bearing sample at 20.4 GPa. The extrapolated AVP and AVS of the Fe-free and Fe-bearing NAL phases at 40 GPa are larger than those of bridgmanite at the same pressure. Together with its spin transition of iron and structural transition to the CF phase, the presence of the NAL phase with high-velocity anisotropies may contribute to the observed seismic anisotropy around subducted slabs in the uppermost lower mantle.

  14. Structural change associated with the incommensurate-normal phase transition in akermanite, Ca2MgSi2O7, at high pressure

    Science.gov (United States)

    Yang, Hexiong; Hazen, Robert M.; Downs, Robert T.; Finger, Larry W.

    The structural changes associated with the incommensurate (IC)-normal (N) phase transition in akermanite have been studied with high-pressure single-crystal X-ray diffraction up to 3.79 GPa. The IC phase, stable at room pressure, transforms to the N phase at 1.33 GPa. The structural transformation is marked by a small but discernable change in the slopes of all unit-cell parameters as a function of pressure. It is reversible with an apparent hysteresis and is classified as a tricritical phase transition. The linear compressibility of the a and c axes are 0.00280(10) and 0.00418(6) GPa-1 for the IC phase, and 0.00299(11) and 0.00367(8) GPa-1 for the N phase, respectively. Weighted volume and pressure data, fitted to a second-order Birch-Murnaghan equation of state (K'≡4.0), yield V0=307.4(1) Å3 and K0=100(3) GPa for the IC phase and V0=307.6(2) Å3 and K0=90(2) GPa for the N phase. No significant discontinuities in Si-O, Mg-O and Ca-O distances were observed across the transition, except for the Ca-O1 distance, which is more compressible in the IC phase than in the N phase. From room pressure to 3.79 GP the volume of the [SiO4] tetrahedron is unchanged (2.16 Å3), whereas the volumes of the [MgO4] and [CaO8] polyhedra decrease from 3.61 to 3.55(1) Å3 and 32.8 to 30.9(2) Å3, respectively. Intensities of satellite reflections are found to vary linearly with the isotropic displacement parametr of Ca and the librational amplitude of the [SiO4] tetrahedron. At room pressure, there is a mismatch between the size of the Ca cations and the configuration of tetrahedral sheets, which appears to be responsible for the formation of the modulated structure; as pressure increases, the misfit is diminished through the relative rotation and distortion of [MgO4] and [SiO4] tetrahedra and the differential compression of individual Ca-O distances, concurrent with a displacement of Ca along the (110) mirror plane toward the O1 atom. We regard the high-pressure normal structure as

  15. Magnetocaloric effect in a dual-phase coupled LaFe11Si2 crystal prepared by a modified high-pressure zone-melting technique

    Science.gov (United States)

    Feng, Shutong; Fang, Yue; Zhai, Qijie; Luo, Zhiping; Zheng, Hongxing

    2016-10-01

    A modified high-pressure optical zone-melting technique was adopted to grow a rare-earth-based LaFe11Si2 crystal in the present work. Dual-phase coupled microstructure was obtained where aligned α(Fe) phase distributed in the La(Fe,Si)13 matrix. Magnetic measurements showed that the produced crystal underwent a second-order magnetic transition in the vicinity of 250 K. Under a magnetic field change of 30 kOe, the refrigeration capacity (RC) of the produced crystal reached up to 162 J/kg. It was confirmed that zone-melting crystal growth technique is an effective approach to strikingly enhance the magnetocaloric effect of La-Fe-Si refrigeration materials.

  16. Nanomaterials under high-pressure.

    Science.gov (United States)

    San-Miguel, Alfonso

    2006-10-01

    The use of high-pressure for the study and elaboration of homogeneous nanostructures is critically reviewed. Size effects, the interaction between nanostructures and guest species or the interaction of the nanosystem with the pressure transmitting medium are emphasized. Phase diagrams and the possibilities opened by the combination of pressure and temperature for the elaboration of new nanomaterials is underlined through the examination of three different systems: nanocrystals, nano-cage materials which include fullerites and group-14 clathrates, and single wall nanotubes. This tutorial review is addressed to scientist seeking an introduction or a panoramic view of the study of nanomaterials under high-pressure.

  17. High-pressure apparatus

    NARCIS (Netherlands)

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

    1999-01-01

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

  18. The disproportionation reaction phase transition, mechanical, and lattice dynamical properties of the lanthanum dihydrides under high pressure: A first principles study

    Science.gov (United States)

    Yang, Jin-Wen; Gao, Tao; Gong, Yan-Rong

    2014-06-01

    The pressure-induced disproportionation reaction phase transition, mechanical, and dynamical properties of LaH2 with fluorite structure under high pressure are investigated by performing first-principles calculations using the projector augmented wave (PAW) method. The phase transition of 2LaH2 → LaH + LaH3 obtained from the usual condition of equal enthalpies occurs at the pressure of 10.38 GPa for Perdew-Wang (PW91) functional and 6.05 GPa for Ceperly-Adler (CA) functional, respectively. The result shows that the PW91 functional calculations agree excellently with the experimental finding of 11 GPa of synchrotron radiation (SR) X-ray diffraction (XRD) of Machida et al. and 10 GPa of their PBE functional theoretical result. Three independent single-crystal elastic constants, polycrystalline bulk modulus, shear modulus, Young's modulus, elastic anisotropy, Poisson's ratio, the brittle/ductile characteristics and elastic wave velocities over different directions dependences on pressure are also successfully obtained. Especially, the phonon dispersion curves and corresponding phonon density of states of LaH2 under high pressure are determined systematically using a linear-response approach to density functional perturbation theory (DFPT). Our results demonstrate that LaH2 in fluorite phase can be stable energetically up to 10.38 GPa, stabilized mechanically up to 17.98 GPa, and stabilized dynamically up to 29 GPa, so it may remain a metastable phase above 10.38 GPa up to 29 GPa, these calculated results accord with the recent X-Ray diffraction experimental finding and theoretical predictions of Machida et al.

  19. Equation of state modeling of the phase equilibria of ionic liquid mixtures at low and high pressure.

    Science.gov (United States)

    Karakatsani, Eirini K; Economou, Ioannis G; Kroon, Maaike C; Bermejo, Maria D; Peters, Cor J; Witkamp, Geert-Jan

    2008-10-28

    Accurate design of processes based on ionic liquids (ILs) requires knowledge of the phase behavior of the systems involved. In this work, the truncated perturbed chain polar statistical associating fluid theory (tPC-PSAFT) is used to correlate the phase behavior of binary and ternary IL mixtures. Both non-polar and polar solvents are examined, while methyl imidazolium ILs are used in all cases. tPC-PSAFT accounts explicitly for weak dispersion interactions, highly directive polar interactions between permanent dipolar and quadrupolar molecules and association between hydrogen bonding molecules. For mixtures of non-polar solvents, tPC-PSAFT predicts accurately the binary mixture data. For the case of polar solvents, a binary interaction parameter is fitted to the experimental data and the agreement between experiment and correlation is very good in all cases.

  20. Shock Induced Emission from Sapphire in High-Pressure Phase of Rh2O3 (Ⅱ) Structure

    Institute of Scientific and Technical Information of China (English)

    ZHANG Dai-Yu; LIU Fu-Sheng; HAO Gao-Yu; SUN Yu-Huai

    2007-01-01

    @@ A distinct optical emission from the Rh2 O3 (Ⅱ) structural sapphire is observed under shock compression of 125,132, and 143 Gpa. The emission intensity continuously increases with the thickness of shocked sapphire. The colour temperature is determined to be about 4000K, which is obviously smaller than the reported value of the alpha phase alumina at the pressures below 80 Gpa. The present results suggest that the structural transformation will cause an obvious change of optical property in sapphire.

  1. Reverse-phase high pressure liquid chromatographic analysis of harpagoside, scorodioside and verbascoside from Scrophularia scorodonia: quantitative determination of harpagoside.

    Science.gov (United States)

    Díaz, A; Fernández, L; Ollivier, E; Martín, T; Villaescusa, L; Balansard, G

    1998-02-01

    A reversed-phase high performance liquid chromatographic method has been developed for the determination of the main compounds (harpagoside, scorodioside, and verbascoside) from different samples of Scrophularia scorodonia. The chromatographic method has been validated and applied for quantitative determination of harpagoside. The results show the highest levels of harpagoside in the leaf extract. The purity and identity of peaks were controlled by diode-array detection and comparison with standards.

  2. Low temperature and high pressure thermoelastic and crystallographic properties of SrZrO3 perovskite in the Pbnm phase

    Science.gov (United States)

    Knight, Kevin S.; Bull, Craig L.

    2016-12-01

    The thermoelastic and structural properties of SrZrO3 perovskite in the Pnma (Pbnm) phase have been studied using neutron powder diffraction at 82 temperatures between 11 K and 406 K at ambient pressure, and at sixteen pressures between 0.07 and 6.7 GPa at ambient temperature. The bulk modulus, derived by fitting the equation of state to a second order Birch-Murnaghan equation-of-state, 157(5) GPa, is in excellent agreement with that deduced in a recent resonant ultrasound investigation. Experimental axial compressional moduli are in agreement with those calculated from the elastic stiffness coefficients derived by ab-initio calculation, although the experimental bulk modulus is significantly softer than that calculated. Following low temperature saturation for temperatures less than 40 K, the unit cell monotonically increases with a predicted high temperature limit in the volume expansivity of ∼2.65 × 10-5 K-1. Axial linear thermal expansion coefficients are found to be in the order αb cell volume. Atomic displacement parameters have been fitted to a modified Debye model in which the zero-point term is an additional refinable variable and shows the cations and anions have well separated Debye temperatures, mirroring the need for two Debye-like distributions in the vibrational density of states. The temperature dependence of the crystal structure is presented in terms of the amplitudes of the seven symmetry-adapted basis vectors of the aristotype phase that are consistent with space group Pbnm, thus permitting a direct measure of the order parameter evolution in SrZrO3. The temperature variation of the in-phase tilt, which is lost at the phase transition at 973 K, is consistent with tricritical behaviour, in agreement with published results based on high temperature crystallographic data.

  3. Characterization of quenched high pressure phases in CaSiO sub 3 system by XRD and sup 29 Si NMR

    Energy Technology Data Exchange (ETDEWEB)

    Kanzaki, Masami (Univ. of Alberta, Edmonton (Canada)); Stebbins, J.F.; Xianyu Xue (Stanford Univ., CA (United States))

    1991-03-01

    The authors have studied quenched high pressure phases in the CaSiO{sub 3} system by x-ray diffraction (XRD) and {sup 29}Si MAS NMR. XRD study of the previously reported {var epsilon}-CaSiO{sub 3}' phase synthesized at 12 GPa and 1,500C reveals that it is actually a mixture of {beta}-Ca{sub 2}SiO{sub 4} (larnite) and a previously unknown CaSi{sub 2}O{sub 5} phase. This result is supported by the {sup 29}Si NMR spectra. Furthermore, both the XRD and the NMR data suggest that the CaSi{sub 2}O{sub 5} phase may have a titanite (CaTiSiO{sub 5}) structure in which Ti is replaced by an octahedral Si. Samples quenched from 15 GPa and 1,500C consist mostly of an amorphous phase, but a small amount of CaSiO{sub 3}-perovskite was identified by both XRDE and NMR. The {sup 29}Si NMR spectrum of the amorphous phase suggests that its local structure is similar to that of a glass quenched from melt at 1 bar.

  4. Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica.

    Science.gov (United States)

    Driver, K P; Cohen, R E; Wu, Zhigang; Militzer, B; Ríos, P López; Towler, M D; Needs, R J; Wilkins, J W

    2010-05-25

    Silica (SiO(2)) is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. First principle density functional theory (DFT) methods have often been used to accurately predict properties of silicates, but fundamental failures occur. Such failures occur even in silica, the simplest silicate, and understanding pure silica is a prerequisite to understanding the rocky part of the Earth. Here, we study silica with quantum Monte Carlo (QMC), which until now was not computationally possible for such complex materials, and find that QMC overcomes the failures of DFT. QMC is a benchmark method that does not rely on density functionals but rather explicitly treats the electrons and their interactions via a stochastic solution of Schrödinger's equation. Using ground-state QMC plus phonons within the quasiharmonic approximation of density functional perturbation theory, we obtain the thermal pressure and equations of state of silica phases up to Earth's core-mantle boundary. Our results provide the best constrained equations of state and phase boundaries available for silica. QMC indicates a transition to the dense alpha-PbO(2) structure above the core-insulating D" layer, but the absence of a seismic signature suggests the transition does not contribute significantly to global seismic discontinuities in the lower mantle. However, the transition could still provide seismic signals from deeply subducted oceanic crust. We also find an accurate shear elastic constant for stishovite and its geophysically important softening with pressure.

  5. Supercooling of aqueous dimethylsulfoxide solution at normal and high pressures: Evidence for the coexistence of phase-separated aqueous dimethylsulfoxide solutions of different water structures.

    Science.gov (United States)

    Kanno, H; Kajiwara, K; Miyata, K

    2010-05-21

    Supercooling behavior of aqueous dimethylsulfoxide (DMSO) solution was investigated as a function of DMSO concentration and at high pressures. A linear relationship was observed for T(H) (homogeneous ice nucleation temperature) and T(m) (melting temperature) for the supercooling of aqueous DMSO solution at normal pressure. Analysis of the DTA (differential thermal analysis) traces for homogeneous ice crystallization in the bottom region of the T(H) curve for a DMSO solution of R=20 (R: moles of water/moles of DMSO) at high pressures supported the contention that the second critical point (SCP) of liquid water should exist at P(c2)= approximately 200 MPa and at T(c2)temperature of SCP). The presence of two T(H) peaks for DMSO solutions (R=15, 12, and 10) suggests that phase separation occurs in aqueous DMSO solution (Rtemperatures (different liquid water structures [LDL-like and HDL-like structures (LDL: low-density liquid water, HDL: high-density liquid water)] in the pressure range of 120-230 MPa.

  6. High-pressure single-crystal X-ray diffraction study on Super Fluorous Phase B up to 7.4 GPa

    Science.gov (United States)

    Kuribayashi, T.; Kojitani, H.; Nagase, T.; Akaogi, M.; Mao, H.; Hemley, R.; Kudoh, Y.

    2008-12-01

    Super hydrous phase B (SUP-B), Mg10Si3O14(OH)4, is known as one of dense hydrous magnesium silicate minerals (DHMS). Also, super fluorous phase B (sup-B-F), Mg10Si3O14F4, was firstly synthesized by Hazen et al. (1997). In the crystal structure of SUP-B-F, F replaces OH in sup-B structure. Therefore, differences of behavior between SUP-B-F and SUP-B under high-pressure conditions directory reflect the effect of hydrogen bonding. In this study, to clarify the behavior of SUP-B-F under high-pressure condition, SUP-B-F was synthesized at 21 GPa and 1400°C conditions using the Kawai type multi anvil apparatus installed in Gakushu-in University. Using a synthesized single-crystal (0.04 × 0.04 × 0.03 mm3), high-pressure single-crystal X-ray diffraction measurements were conducted up to 7.4 GPa with synchrotron radiation. Lattice constants were determined at several pressure points up to 7.4 GPa. The isothermal bulk modulus of SUP-B-F, calculated from the Birch-Murnaghan Equation of State, was 154(2) GPa with a pressure derivative K'=4 (assuming). This value is significantly larger than that of super hydrous phase B (142.8(5) GPa with K"f=5.7 by Crichton et al., 1999). The X-ray reflection intensity data set was collected at 5.0 GPa using the four-circle diffractometer installed at the beam line BL-10A in Photon Factory, Japan. 198 reflections were used for structure refinement (the number of measured reflections is 786). After Lorentz- polarization correction and background reduction were applied for all intensity data, the crystallographic equivalent reflections (Orthorhombic, Pnnm) were averaged. Structure refinement results were R=5.0% and wR2=13.1%, respectively.

  7. High-pressure structural phase transitions in TiO sub 2 and synthesis of the hardest known oxide

    CERN Document Server

    Ahuja, R

    2002-01-01

    Despite great technological importance and many investigations, a material with a measured hardness comparable to that of diamond or cubic boron nitride has yet to be identified. Our combined theoretical and experimental investigations led to the discovery of a new polymorph of titanium dioxide, where titanium is ninefold coordinated to oxygen in the cotunnite (PbCl sub 2) structure. Hardness measurements on this phase, synthesized at pressures above 60 GPa and temperatures above 1000 K, reveal that this material is the hardest oxide yet discovered. Furthermore, it is one of the least compressible (with a measured bulk modulus of 431 GPa) and hardest (with a microhardness of 38 GPa) polycrystalline materials studied so far.

  8. The high-pressure phase diagram of Fe(0.94)O - A possible constituent of the earth's core

    Science.gov (United States)

    Knittle, Elise; Jeanloz, Raymond

    1991-01-01

    Electrical resistivity measurements to pressures of 83 GPa and temperatures ranging from 300 K to 4300 K confirm the presence of both crystalline and liquid metallic phases of FeO at pressures above 60-70 GPa and temperatures above 1000 K. By experimentally determinig the melting temperature of FeO to 100 GPa and of a model-core composition at 83 GPa, it is found that the solid-melt equilibria can be described by complete solid solution across the Fe-FeO system at pressures above 70 GPa. The results indicate that oxygen is a viable and likely candidate for the major light alloying element of the earth's liquid outer core. The data suggest that the temperature at the core-mantle boundary is close to 4800 K and that heat lost out of the core accounts for more than 20 percent of the heat flux observed at the surface.

  9. A numerical study of the gas-liquid, two-phase flow maldistribution in the anode of a high pressure PEM water electrolysis cell

    DEFF Research Database (Denmark)

    Olesen, Anders Christian; Rømer, Carsten; Kær, Søren Knudsen

    2016-01-01

    In this work, the use of a circular-planar, interdigitated flow field for the anode of a high pressure proton exchange membrane (PEM) water electrolysis cell is investigated in a numerical study. While PEM fuel cells have separated flow fields for reactant transport and coolant, it is possible...... causes maldistribution, if land areas of equal width are applied. Moreover, below a water stoichiometry of 350, and at a current density of 1 A/cm2, flow and temperature maldistribution is adversely affected by the presence of the gas phase; particularly gas hold-up near outlet channels can cause...... excessive formation of hotspots. As the water stoichiometry increases, the flow maldistribution increases as well. Nonetheless, its impact on the temperature distribution is counterbalanced by an overall increase in heat capacity of the flow. Hence, a relative uniform temperature distribution is achieved...

  10. Evidence of iso-structural phase transition in high pressure Raman spectroscopic studies of CaCu3Ti4O12

    Science.gov (United States)

    Tyagi, Shekhar; Sharma, Gaurav; Sathe, V. G.

    2017-02-01

    High pressure Raman spectroscopic studies on Polycrystalline CaCu3Ti4O12 and SrCu3Ti4O12 compounds are carried out in order to validate the theoretical predictions of a structural transformation near 3-4 GPa and an insulator to metal transition above 7 GPa [S. B. Fagan et al., Phys. Rev. B 72, 014106 (2005)]. Our studies showed normal hardening and broadening of peaks with increasing pressure up to 20 GPa besides a discontinuity between 8 and 9 GPa which is attributed to an isostructural phase transition. The Ag(1) peak occurring at 442 cm-1 showed asymmetric Fano lineshape and the lineshape parameter 'q' shows an increase with increasing pressure. This is completely against the theoretical predictions of an insulator to metal transition above 7 GPa.

  11. Anomaly in neural phase coherence accompanies reduced sensorimotor integration in adults who stutter.

    Science.gov (United States)

    Sengupta, Ranit; Shah, Shalin; Gore, Katie; Loucks, Torrey; Nasir, Sazzad M

    2016-12-01

    Despite advances in our understanding of the human speech system, the neurophysiological basis of stuttering remains largely unknown. Here, it is hypothesized that the speech of adults who stutter (AWS) is susceptible to disruptions in sensorimotor integration caused by neural miscommunication within the speech motor system. Human speech unfolds over rapid timescales and relies on a distributed system of brain regions working in a parallel and synchronized manner, and a breakdown in neural communication between the putative brain regions could increase susceptibility to dysfluency. Using a speech motor adaptation paradigm under altered auditory feedback with simultaneous recording of EEG, the oscillatory cortical dynamics was investigated in stuttering and fluent adults (FA). Auditory feedback perturbation involved the shifting of the formant frequencies of the target vowel sound. Reduced adaptation in response to the feedback error was observed in AWS and was accompanied by differences in EEG spectral powers and anomalies in phase coherence evolving over the course of speech motor training. It is understood that phase coherence possibly captures neural communication within speech motor networks. Thus, the phase coherence network of the two groups exhibited differences involving the EEG frequency bands. These findings in anomalous neural synchrony provide novel evidence for compromised neuronal communication at short time scales within the speech motor network of AWS.

  12. Dynamic mechanical behavior and high pressure phase stability of a zirconium-based bulk metallic glass and its composite with tungsten

    Science.gov (United States)

    Martin, Morgana

    2008-10-01

    The research involved performing controlled impact experiments on BMG composites consisting of amorphous Zr57Nb5Cu 15:4Ni12:6Al10 (LM106 or Vitreloy106) with crystalline tungsten reinforcement particles. Monolithic LM106 was also examined to aid in the understanding of the composite. The mechanical behavior of the composite was investigated over a range of strain rates (10-3 s -1 to 106 s-1), stress states (compression, compression-shear, tension), and temperatures (RT to 600°C) to determine the dependence of mechanical properties and deformation and failure modes (i.e., homogeneous deformation vs. inhomogeneous shear banding) on these parameters. Mechanical testing in the quasi-static to intermediate strain-rate regimes was performed using an Instron, Drop Weight Tower, and Split Hopkinson Pressure Bar, respectively. High-strain-rate mechanical properties of the BMG-matrix composite and monolithic BMG were investigated using dynamic compression (reverse Taylor) and dynamic tension (spall) impact experiments performed using a gas gun instrumented with velocity interferometry and high-speed digital photography. These experiments provided information about dynamic strength and deformation modes, and allowed for validation of constitutive models via comparison of experimental and simulated transient deformation profiles and free surface velocity traces. Hugoniot equation of state measurements were performed on the monolithic BMG to investigate the high pressure phase stability of the glass and the possible implications of a high pressure phase transformation on mechanical properties. Specimens were recovered for post-impact microstructural and thermal analysis to gain information about the mechanisms of dynamic deformation and fracture, and to examine for possible shock-induced phase transformations of the amorphous phase. For the composite, mechanical testing revealed positive strain-rate sensitivity of its yield stress and negative strain-rate sensitivity of its

  13. On the Chemical Evolution of Upper Mantle of the Early Earth—An Experimental Study on Melting of the Silicate Phase in Jilin Chondrite at High Pressures

    Institute of Scientific and Technical Information of China (English)

    谢鸿森; 方虹; 等

    1989-01-01

    Relatively old ages of chondrites(normally around 4.5Ga)suggest that their parent bodies did not experience any mely-fractionation under high temperature and high pressure conditions pertaining to the interior of terrestrial plaets.Therefore,it is reasonable to take chondrites as starting materials in the study of the chemical evolution of the early earth.The sillicate phase in the Jilin chondrite (H5)was chosen for this purpose because it possesses a chemical composition similar to that of the primitive mantle.The melting experiment was carried out at 20-30 k bar and has rsulted in a product which contains1-5% melts in addition to solid cryustal phase.The chemical composition of the melt phases and the partitioning of various elements between the coexisting silicate melts are geochemically similar to those of anatectic rocks on the earth.This can thus serve as the basis for discussing the chemical evolution of the early upper mantle.

  14. High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi

    Energy Technology Data Exchange (ETDEWEB)

    Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.; Zinkle, Steven J.; Bei, Hongbin; Lang, Maik; Ewing, Rodney C.; Mao, Wendy L.

    2017-05-25

    High-entropy alloys, near-equiatomic solid solutions of five or more elements, represent a new strategy for the design of materials with properties superior to those of conventional alloys. However, their phase space remains constrained, with transition metal high-entropy alloys exhibiting only face- or body-centered cubic structures. Here, we report the high-pressure synthesis of a hexagonal close-packed phase of the prototypical high-entropy alloy CrMnFeCoNi. This martensitic transformation begins at 14 GPa and is attributed to suppression of the local magnetic moments, destabilizing the initial fcc structure. Similar to fcc-to-hcp transformations in Al and the noble gases, the transformation is sluggish, occurring over a range of >40 GPa. However, the behaviour of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures. This demonstrates a means of tuning the structures and properties of high-entropy alloys in a manner not achievable by conventional processing techniques.

  15. High-pressure vapor-phase hydrodeoxygenation of lignin-derived oxygenates to hydrocarbons by a PtMo bimetallic catalyst: Product selectivity, reaction pathway, and structural characterization

    Energy Technology Data Exchange (ETDEWEB)

    Yohe, Sara L.; Choudhari, Harshavardhan J.; Mehta, Dhairya D.; Dietrich, Paul J.; Detwiler, Michael D.; Akatay, Cem M.; Stach, Eric A.; Miller, Jeffrey T.; Delgass, W. Nicholas; Agrawal, Rakesh; Ribeiro, Fabio H.

    2016-12-01

    High-pressure, vapor-phase, hydrodeoxygenation (HDO) reactions of dihydroeugenol (2-methoxy-4-propylphenol), as well as other phenolic, lignin-derived compounds, were investigated over a bimetallic platinum and molybdenum catalyst supported on multi-walled carbon nanotubes (5%Pt2.5%Mo/MWCNT). Hydrocarbons were obtained in 100% yield from dihydroeugenol, including 98% yield of the hydrocarbon propylcyclohexane. The final hydrocarbon distribution was shown to be a strong function of hydrogen partial pressure. Kinetic analysis showed three main dihydroeugenol reaction pathways: HDO, hydrogenation, and alkylation. The major pathway occurred via Pt catalyzed hydrogenation of the aromatic ring and methoxy group cleavage to form 4-propylcyclohexanol, then Mo catalyzed removal of the hydroxyl group by dehydration to form propylcyclohexene, followed by hydrogenation of propylcyclohexene on either the Pt or Mo to form the propylcyclohexane. Transalkylation by the methoxy group occurred as a minor side reaction. Catalyst characterization techniques including chemisorption, scanning transmission electron microscopy, X-ray absorption spectroscopy, and X-ray photoelectron spectroscopy were employed to characterize the catalyst structure. Catalyst components identified were Pt particles, bimetallic PtMo particles, a Mo carbide-like phase, and Mo oxide phases.

  16. High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi

    Science.gov (United States)

    Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.; Zinkle, Steven J.; Bei, Hongbin; Lang, Maik; Ewing, Rodney C.; Mao, Wendy L.

    2017-05-01

    High-entropy alloys, near-equiatomic solid solutions of five or more elements, represent a new strategy for the design of materials with properties superior to those of conventional alloys. However, their phase space remains constrained, with transition metal high-entropy alloys exhibiting only face- or body-centered cubic structures. Here, we report the high-pressure synthesis of a hexagonal close-packed phase of the prototypical high-entropy alloy CrMnFeCoNi. This martensitic transformation begins at 14 GPa and is attributed to suppression of the local magnetic moments, destabilizing the initial fcc structure. Similar to fcc-to-hcp transformations in Al and the noble gases, the transformation is sluggish, occurring over a range of >40 GPa. However, the behaviour of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures. This demonstrates a means of tuning the structures and properties of high-entropy alloys in a manner not achievable by conventional processing techniques.

  17. High pressure annular two-phase flow in a narrow duct. Part 1: Local measurements in the droplet field, and Part 2: Three-field modeling

    Energy Technology Data Exchange (ETDEWEB)

    Trabold, T.A.; Kumar, R. [Lockheed Martin Corp., Schenectady, NY (United States)

    1999-07-01

    In Part 1, detailed measurements were made in a high pressure, adiabatic (boiled at the inlet) annular flow in a narrow, high aspect ratio duct using a gamma densitometer, hot-film anemometer and high-speed video photography. Measurements of void fraction, droplet frequency, velocity, drop size, and interfacial area concentration have been made to support the three field computational capability. An important aspect of this testing is the use of a modeling fluid (R-134a) in a vertical duct which permits visual access in annular flow. This modeling fluid accurately simulates the low liquid-to-vapor density ratio of steam-water flows at high pressures. These measurements have been taken in a narrow duct of hydraulic diameter 4.85 mm, and a cross-section aspect ratio of 22.5. However, the flow displays profiles of various shapes not only in the narrow dimension, but also in the width dimension. In particular, the shape of the droplet profiles depends on the entrained droplet flux from the edges in the vapor core. The average diameter from these profiles compare well with the models developed in the literature. Interfacial area concentration for these low density ratio flows is higher than the highest concentration reported for air-water flows. Video records show that along with the bow-shaped waves, three-dimensional {lambda}-shaped waves appear in annular flows for high flow rates. Part 2 outlines the development of a three-field modeling approach in annular flow and the predictive capability of an analysis code. Models have been developed here or adapted from the literature for the thin film near the wall as well as the droplets in the vapor core, and have been locally applied in a fully developed, two-phase adiabatic boiling annular flow in a duct heated at the inlet at high pressure. Numerical results have been obtained using these models that are required for the closure of the continuity and momentum equations. The two-dimensional predictions are compared with

  18. In vivo biosynthesis of L-[35S]Cys-arginine vasopressin, -oxytocin, and -somatostatin: rapid estimation using reversed phase high pressure liquid chromatography.

    Science.gov (United States)

    Franco-Bourland, R E; Fernstrom, J D

    1981-10-01

    L[35S]Cys-arginine vasopressin, -oxytocin, and -somatostatin were purified from hypothalami and neurohypophyses 4 h after rats received L[35S]Cys via the third ventricle. After acetic acid extraction, Sephadex G-25 filtration, and chemoadsorption to C18-silica (Sep-Pak cartridges), the labeled peptides were rapidly separated by gradient elution, reversed phase, high pressure liquid chromatography (HPLC). The identity and isotopic purity of the labeled peptides were determined by several reversed phase HPLC procedures in conjunction with chemical modification. The labeled peptide fractions were at least 50% radiochemically pure. Using this HPLC isolation procedure, incorporation of L-[35S]Cys into each peptide was determined n hydrated and dehydrated rats. Label incorporation into arginine vasopressin and oxytocin in the hypothalamus and the neurohypophysis of dehydrated rats was 2-3 times greater than that in hydrated rats. Incorporation of label into hypothalamic and neurohypophyseal somatostatin was unaffected by the hydration state of the animal. This procedure thus provides a very rapid, but sensitive, set of techniques for studying the control of small peptide biosynthesis in the brain.

  19. In vivo biosynthesis of L-(/sup 35/S)Cys-arginine vasopressin, -oxytocin, and -somatostatin: rapid estimation using reversed phase high pressure liquid chromatography. [Rats

    Energy Technology Data Exchange (ETDEWEB)

    Franco-Bourland, R.E.; Fernstrom, J.D.

    1981-01-01

    L(/sup 35/S)Cys-arginine vasopressin, -oxytocin, and -somatostatin were purified from hypothalami and neurohypophyses 4 h after rats received L(/sup 35/S)Cys via the third ventricle. After acetic acid extraction, Sephadex G-25 filtration, and chemoadsorption to C18-silica (Sep-Pak cartridges), the labeled peptides were rapidly separated by gradient elution, reversed phase, high pressure liquid chromatography (HPLC). The identity and isotopic purity of the labeled peptides were determined by several reversed phase HPLC procedures in conjunction with chemical modification. The labeled peptide fractions were at least 50% radiochemically pure. Using this HPLC isolation procedure, incorporation of L-(/sup 35/S)Cys into each peptide was determined in hydrated and dehydrated rats. Label incorporation into arginine vasopressin and oxytocin in the hypothalamus and the neurohypophysis of dehydrated rats was 2-3 times greater than that in hydrated rats. Incorporation of label into hypothalamic and neurohypophyseal somatostatin was unaffected by the hydration state of the animal. This procedure thus provides a very rapid, but sensitive, set of techniques for studying the control of small peptide biosynthesis in the brain.

  20. Spin-phonon coupling, high-pressure phase transitions, and thermal expansion of multiferroic GaFeO3: A combined first principles and inelastic neutron scattering study

    Science.gov (United States)

    Gupta, Mayanak Kumar; Mittal, Ranjan; Zbiri, Mohamed; Singh, Ripandeep; Rols, Stephane; Schober, Helmut; Chaplot, Samrath Lal

    2014-10-01

    We have carried out an extensive phonon study on multiferroic GaFeO3 to elucidate its dynamical behavior. Inelastic neutron scattering measurements are performed over a wide temperature range, 150 to 1198 K. First principles lattice dynamical calculations are done for the sake of the analysis and interpretation of the observations. The comparison of the phonon spectra from magnetic and nonmagnetic calculations highlights pronounced differences. The energy range of the vibrational atomistic contributions of the Fe and O ions are found to differ significantly in the two calculation types. Therefore, magnetism induced by the active spin degrees of freedom of Fe cations plays a key role in stabilizing the structure and dynamics of GaFeO3. Moreover, the computed enthalpy in various phases of GaFeO3 is used to gain deeper insights into the high-pressure phase stability of this material. Further, the volume dependence of the phonon spectra is used to determine its thermal expansion behavior.

  1. Relationship Between the 3D Porosity and β-Phase Distributions and the Mechanical Properties of a High Pressure Die Cast AZ91 Mg Alloy

    Science.gov (United States)

    Biswas, Somjeet; Sket, Federico; Chiumenti, Michele; Gutiérrez-Urrutia, Iván; Molina-Aldareguía, Jon M.; Pérez-Prado, Maria Teresa

    2013-09-01

    Currently, most magnesium lightweight components are fabricated by casting as this process is cost effective and allows forming parts with complex geometries and weak textures. However, cast microstructures are known to be heterogeneous and contain unpredictable porosity distributions, which give rise to a large variability in the mechanical properties. This work constitutes an attempt to correlate the microstructure and the mechanical behavior of a high pressure die cast (HPDC) Mg AZ91 alloy, aimed at facilitating process optimization. We have built a stairway-shaped die to fabricate alloy sections with different thicknesses and, thus, with a range of microstructures. The grain size distributions and the content of β-phase (Mg17Al12) were characterized by optical and electron microscopy techniques as well as by electron backscatter diffraction (EBSD). The bulk porosity distribution was measured by 3D computed X-ray microtomography. It was found that the through-thickness microhardness distribution is mostly related to the local area fraction of the β-phase and to the local area fraction of the pores. We correlate the tensile yield strength to the average pore size and the fracture strength and elongation to the bulk porosity volume fraction. We propose that this empirical approach might be extended to the estimation of mechanical properties in other HPDC Mg alloys.

  2. Physicochemical and thermodynamic characterization of the encapsulation of methyl jasmonate by natural and modified cyclodextrins using reversed-phase high-pressure liquid chromatography.

    Science.gov (United States)

    López-Nicolás, José Manuel; Escorial Camps, Marta; Pérez-Sánchez, Horacio; García-Carmona, Francisco

    2013-11-27

    Although the combinations of methyl jasmonate (MeJA) and cyclodextrins (CDs) have been used by different authors to stimulate the production of several metabolites, no study has been published about the possible formation of MeJA-CD complexes when these two molecules are added together to the reaction medium as elicitors. For this reason and because knowledge of the possible complexation process of MeJA with CD under different physicochemical conditions is essential if these two molecules are to be used in cell cultures, this paper looks at the complexation of MeJA with natural and modified CDs using a reversed-phase high-pressure liquid chromatography (RP-HPLC) system. The interaction of MeJA with β-CD was more efficient than with α- and γ-CDs. However, a modified CD, HP-β-CD, was the most effective of all of the CDs tested. Moreover, MeJA formed complexes with CD with a 1:1 stoichiometry, and the formation constants of these complexes were strongly dependent upon the temperature of the mobile phase used but not the pH. To obtain information about the mechanism of the affinity of MeJA for CD, the thermodynamic parameters ΔG°, ΔH°, and ΔS° were calculated. Finally, molecular modeling studies were carried out to propose which molecular interactions are established in the complexation process.

  3. Investigation of the Influence of Sucrose and Cholesterol on the Phase Transition Temperature of nanoliposomal formulation besides using particle size Reduction Techniques (Ultrasonication/High Pressure Homogenization

    Directory of Open Access Journals (Sweden)

    Z Malaei-Balasi

    2017-05-01

    Full Text Available Introduction: The successful application of nanoliposoms as an effective drug delivery system depends on their stability in the medium. In this article, influence of additive materials such as cholesterol and sucrose besides two natural and synthesized phospholipids have been investigated. Methods: In the present study, designing and synthesis of nanoliposomal formulations were prepared using thin film method. This liposomal suspension was downsized by two methods, the high-pressure homogenizer and ultrasound to form small unilamellar vesicles. The size distributions, zeta potentials and phase transition temperature of formulations were all determined by a zetasizer and differential scanning calorimetry(DSC. In addition, the contribution of nanoliposomal formulation has been investigated by HPLC and FTIR methods. Results: Results of the DSC measurments indicated that incorporation of unsaturated phospholipid (SOY PC may cause phase separation with partial miscibility in the liposome bilayer containing of DPPG. The optimal nanoliposomal formulation was composed of (DPPC: CHOL: mPEG2000-DSPE with the mole percents equal to (83:15:2, respectively. In addition, sucrose has been used in the formulation with a total amounts six times greater than that of the lipids. The properties of optimized nanoliposome have been shown as the size average 104nm, zeta potential 8.04mv and phase transition temperature of lipid less than 37°C which were stable enough to be utilized for loading and releasing bioactives in body temperature. Conclusion: Finally the produced nanoliposomes were stable vesicles in the proper size, phase transition temperature and surface charge without any aggregation and fusion.

  4. High-pressure high-temperature phase relations in FeTiO3 up to 35 GPa and 1600 °C

    Science.gov (United States)

    Akaogi, M.; Abe, K.; Yusa, H.; Ishii, T.; Tajima, T.; Kojitani, H.; Mori, D.; Inaguma, Y.

    2016-08-01

    Phase relations in FeTiO3 were precisely determined at 25-35 GPa and 600-1600 °C using multianvil high-pressure experiments with tungsten carbide anvils. Pressure generation up to about 36 GPa at 1600 °C was evaluated using Al2O3 solubility in MgSiO3 perovskite (Pv) in the system MgSiO3-Al2O3. At about 28 GPa, FeTiO3 Pv dissociates into an assemblage of calcium titanate (CT)-type Fe2TiO4 + orthorhombic-I (OI)-type TiO2 below 1200 °C. However, above 1200 °C at 28 GPa, FeTiO3 Pv decomposes into a new, denser phase assemblage of CT-type Fe2TiO4 + a new compound of FeTi2O5. The new phase FeTi2O5 was recovered as an amorphous phase at 1 atm. In situ X-ray diffraction experiments at 35.1 GPa indicated that the new phase (N-p) FeTi2O5 has orthorhombic symmetry with cell parameters a = 8.567(2) Å, b = 5.753(1) Å and c = 5.257(1) Å. In addition, the assemblage of CT-type Fe2TiO4 + OI-type TiO2 changes to FeO wüstite (Wu) + OI-type TiO2 at about 33 GPa below 1000 °C. The phase assemblages in FeTiO3 are denser in the order: FeTiO3 (Pv) → 1/2Fe2TiO4 (CT) + 1/2TiO2 (OI) → 1/3Fe2TiO4 (CT) + 1/3FeTi2O5 (N-p) → FeO (Wu) + TiO2 (OI). Our results indicate that the upper stability limit of FeTiO3 Pv is about 28 GPa at 600-1600 °C. This puts a constraint on peak shock pressure for formation of naturally discovered lithium niobate-type FeTiO3 which was interpreted to be retrograde transition product of FeTiO3 Pv on release of shock pressure.

  5. Application of hollow fibre liquid phase microextraction for the multiresidue determination of pesticides in alcoholic beverages by ultra-high pressure liquid chromatography coupled to tandem mass spectrometry.

    Science.gov (United States)

    Bolaños, P Plaza; Romero-González, R; Frenich, A Garrido; Vidal, J L Martínez

    2008-10-24

    An alternative method has been developed to determine more than 50 pesticides in alcoholic beverages using hollow fibre liquid phase microextraction (HF-LPME) followed by ultra-high pressure liquid chromatography coupled to tandem mass spectrometry (UHPLC-MS/MS), without any further clean-up step. Pesticides were extracted from the sample to the organic solvent immobilized in the fibre and they were desorbed in methanol prior to chromatographic analysis. Experimental parameters related to microextraction such as type of organic solvent, extraction time and agitation rate have been optimized. The extraction method has been validated for several types of alcoholic beverages such as wine and beer, and no matrix effect was observed. The technique requires minimal sample handling and solvent consumption. Using optimum conditions, low detection limits (0.01-5.61microgL(-1)) and good linearity (R(2)>0.95) were obtained. Repeatability and interday precision ranged from 3.0 to 16.8% and from 5.9 to 21.2%, respectively. Finally the optimized method was applied to real samples and carbaryl, triadimenol, spyroxamine, epoxiconazole, triflumizol and fenazaquin were detected in some of the analyzed samples. The obtained results indicated that the new method can be successfully applied for extraction and determination of pesticides in alcoholic beverages, increasing sample throughput.

  6. Magnetic phase separation and strong enhancement of the neel temperature at high pressures in a new multiferroic Ba3TaFe3Si2O14

    Science.gov (United States)

    Lyubutin, I. S.; Starchikov, S. S.; Gavriliuk, A. G.; Troyan, I. A.; Nikiforova, Yu. A.; Ivanova, A. G.; Chumakov, A. I.; Rüffer, R.

    2017-01-01

    The high pressure properties of a new multiferroic of the langasite family Ba3TaFe3Si2O14 were investigated in diamond-anvil cells (DAC) in the temperature range of 4.2-295 K by a new method of synchrotron Mossbauer spectroscopy. Strong enhancement of the Neel temperature T N was observed at pressures above 20 GPa associated with the structural transformation. The highest value of T N is about 130K which is almost five times larger than the value at ambient pressure (about 27K). It was suggested that the high value of T N appears due to redistribution of Fe ions over 3f and 2d tetrahedral sites of the langasite structure. In this case, the short Fe-O distances and favorable Fe-O-Fe bond angles create conditions for strong superexchange interactions between iron ions, and effective two-dimensional (2D) magnetic ordering appears in the (ab) plane. The separation of the sample into two magnetic phases with different T N values of about 50 and 130K was revealed, which can be explained by the strong two dimensional 2D magnetic ordering in the (ab) plane and 3D ordering involving inter-plane interaction.

  7. Role of phonons in negative thermal expansion and high pressure phase transitions in β-eucryptite: An ab-initio lattice dynamics and inelastic neutron scattering study

    Science.gov (United States)

    Singh, Baltej; Gupta, Mayanak Kumar; Mittal, Ranjan; Zbiri, Mohamed; Rols, Stephane; Patwe, Sadequa Jahedkhan; Achary, Srungarpu Nagabhusan; Schober, Helmut; Tyagi, Avesh Kumar; Chaplot, Samrath Lal

    2017-02-01

    β-Eucryptite (LiAlSiO4) shows anisotropic thermal expansion as well as one-dimensional super-ionic conductivity. We have performed the lattice dynamical calculations using ab-initio density functional theory along with inelastic neutron scattering measurements. The anisotropic stress dependence of the phonon spectrum is calculated to obtain the thermal expansion behavior along various axes. The calculations show that the Grüneisen parameters of the low-energy phonon modes around 10 meV have large negative values and govern the negative thermal expansion behavior at low temperatures along both the "a"- and "c"-axes. On the other hand, anisotropic elasticity along with anisotropic positive values of the Grüneisen parameters of the high-energy modes in the range 30-70 meV are responsible for the thermal expansion at high temperatures, which is positive in the a-b plane and negative along the c-axis. The analysis of the polarization vectors of the phonon modes sheds light on the mechanism of the anomalous thermal expansion behavior. The softening of a Γ-point mode at about 2 GPa may be related to the high-pressure phase transition.

  8. Persistence of the stereochemical activity of the Bi3+ lone electron pair in Bi2Ga4O9 up to 50 GPa and crystal structure of the high-pressure phase.

    Science.gov (United States)

    Friedrich, Alexandra; Juarez-Arellano, Erick A; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred

    2010-06-01

    The crystal structure of the high-pressure phase of bismuth gallium oxide, Bi(2)Ga(4)O(9), was determined up to 30.5 (5) GPa from in situ single-crystal in-house and synchrotron X-ray diffraction. Structures were refined at ambient conditions and at pressures of 3.3 (2), 6.2 (3), 8.9 (1) and 14.9 (3) GPa for the low-pressure phase, and at 21.4 (5) and 30.5 (5) GPa for the high-pressure phase. The mode-Grüneisen parameters for the Raman modes of the low-pressure structure and the changes of the modes induced by the phase transition were obtained from Raman spectroscopic measurements. Complementary quantum-mechanical calculations based on density-functional theory were performed between 0 and 50 GPa. The phase transition is driven by a large spontaneous displacement of one O atom from a fully constrained position. The density-functional theory (DFT) model confirmed the persistence of the stereochemical activity of the lone electron pair up to at least 50 GPa in accordance with the crystal structure of the high-pressure phase. While the stereochemical activity of the lone electron pair of Bi(3+) is reduced at increasing pressure, a symmetrization of the bismuth coordination was not observed in this pressure range. This shows an unexpected stability of the localization of the lone electron pair and of its stereochemical activity at high pressure.

  9. Intermolecular Interactions at high pressure

    DEFF Research Database (Denmark)

    Eikeland, Espen Zink

    2016-01-01

    In this project high-pressure single crystal X-ray diffraction has been combined with quantitative energy calculations to probe the energy landscape of three hydroquinone clathrates enclosing different guest molecules. The simplicity of the hydroquinone clathrate structures together with their st......In this project high-pressure single crystal X-ray diffraction has been combined with quantitative energy calculations to probe the energy landscape of three hydroquinone clathrates enclosing different guest molecules. The simplicity of the hydroquinone clathrate structures together...... with their structural chemistry, controlled largely by subtle interactions between the host and the enclosed guest molecules, makes them attractive to study as model systems. Quantifying the numerous superimposed interactions in these clathrates will advance our understanding of more complex supramolecular aggregates....... High-pressure crystallography is the perfect method for studying intermolecular interactions, by forcing the molecules closer together. In all three studied hydroquinone clathrates, new pressure induced phase transitions have been discovered using a mixture of pentane and isopentane as the pressure...

  10. A first-principle study on the phase transition, electronic structure, and mechanical properties of three-phase ZrTi2 alloy under high pressure*

    Science.gov (United States)

    Yuan, Xiao-Li; Xue, Mi-An; Chen, Wen; An, Tian-Qing

    2016-11-01

    We employed density-functional theory (DFT) within the generalized gradient approximation (GGA) to investigate the ZrTi2 alloy, and obtained its structural phase transition, mechanical behavior, Gibbs free energy as a function of pressure, P-V equation of state, electronic and Mulliken population analysis results. The lattice parameters and P-V EOS for α, β and ω phases revealed by our calculations are consistent with other experimental and computational values. The elastic constants obtained suggest that ω-ZrTi2 and α-ZrTi2 are mechanically stable, and that β-ZrTi2 is mechanically unstable at 0 GPa, but becomes more stable with increasing pressure. Our calculated results indicate a phase transition sequence of α → ω → β for ZrTi2. Both the bulk modulus B and shear modulus G increase linearly with increasing pressure for three phases. The G/B values illustrated good ductility of ZrTi2 alloy for three phases, with ωweb page at http://dx.doi.org/10.1140/epjb/e2016-70218-0

  11. The use of high pressure CO2 -facilitated pH swings to enhance in situ product recovery of butyric acid in a two-phase partitioning bioreactor.

    Science.gov (United States)

    Peterson, Eric C; Daugulis, Andrew J

    2014-11-01

    Through the use of high partial pressures of CO2 (pCO2 ) to facilitate temporary pH reductions in two-phase partitioning bioreactors (TPPBs), improved pH dependent partitioning of butyric acid was observed which achieved in situ product recovery (ISPR), alleviating end-product inhibition (EPI) during the production of butyric acid by Clostridium tyrobutyricum (ATCC 25755). Through high pressure pCO2 studies, media buffering effects were shown to be substantially overcome at 60 bar pCO2 , resulting in effective extraction of the organic acid by the absorptive polymer Pebax® 2533, yielding a distribution coefficient (D) of 2.4 ± 0.1 after 1 h of contact at this pressure. Importantly, it was also found that C. tyrobutyricum cultures were able to withstand 60 bar pCO2 for 1 h with no decrease in growth ability when returned to atmospheric pressure in batch reactors after several extraction cycles. A fed-batch reactor with cyclic high pCO2 polymer extraction recovered 92 g of butyric acid to produce a total of 213 g compared to 121 g generated in a control reactor. This recovery reduced EPI in the TPPB, resulting in both higher productivity (0.65 vs. 0.33 g L(-1)  h(-1) ) and yield (0.54 vs. 0.40). Fortuitously, it was also found that repeated high pCO2 -facilitated polymer extractions of butyric acid during batch growth of C. tyrobutyricum lessened the need for pH control, and reduced base requirements by approximately 50%. Thus, high pCO2 -mediated absorptive polymer extraction presents a novel method for improving process performance in butyric acid fermentation, and this technique could be applied to the bioproduction of other organic acids as well.

  12. High-pressure phase behaviour measurement of (CO{sub 2} + ethylene glycol dimethacrylate) and (CO{sub 2} + di-ethylene glycol dimethacrylate) binary mixture systems

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Dong Woo [School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University, 599, Gwanangno, Gwanak-Gu, Seoul 151-744 (Korea, Republic of); Lee, Ju Ho [Department of Chemical and Biomolecular Engineering, Sogang University, Shisu-dong, Mapo-gu 121-742 (Korea, Republic of); Shin, Jungin [Analytical Technology Group, Advanced R and D Center, LS Cable Ltd., Hogye-dong, Dongan-gu, Anyang-si, Gyeonggi-do 431-080 (Korea, Republic of); Bae, Won [R and D Institute, Miwon Commercial Co. Ltd., 405-3, Mokane-dong, Ansan-si, Gyounggi 425-100 (Korea, Republic of); Kim, Hwayong [School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University, 599, Gwanangno, Gwanak-Gu, Seoul 151-744 (Korea, Republic of); Shin, Moon Sam, E-mail: msshin@eulji.ac.kr [Department of Dermatological Health Management, Eulji University, 212 Yangji-dong, Sujeong-gu, Seongnam-si, Gyeonggi-do 461-713 (Korea, Republic of)

    2011-11-15

    Highlights: > Binary mixtures of CO{sub 2} + EGDMA and CO{sub 2} + DEGDMA have been studied. > Isothermal experimental data were determined from 313.2 to 363.2 K. > A static method with a variable-volume view cell was used. > The experimental data was correlated well using the Peng-PR model. - Abstract: Ethylene glycol dimethacrylate (EGDMA) and di-ethylene glycol dimethacrylate (DEGDMA) are two of the most wildly used di-functional monomers in the polymer industry. The EGDMA and DEGDMA are applied to cross-linking polymerisation for improving the physical and chemical properties of synthesized polymers. However, residual and unreacted EGDMA and DEGDMA applied to the synthesis of dental composite and super-absorption polymer poses a health threat. This problem can be solved by using supercritical CO{sub 2}, which has high diffusivity and causes polymer swelling. To design and operate the supercritical fluid extraction process using scCO{sub 2}, high pressure phase behaviour data are required. The pressure-composition (P-x) isotherms for the (CO{sub 2} + EGDMA) and (CO{sub 2} + DEGDMA) binary mixture systems were measured using the static method with a variable-volume view cell at temperatures ranging from (313.2 to 363.2) K. The experimental data correlation was performed using the Peng-Robinson equation of state (PR-EOS) and the Van der Waals one fluid mixing rule. The critical constants for the PR-EOS were estimated by the Joback method and the Marrero-Gani method. The acentric factor was estimated by the Lee-Kesler method. The Marrero-Gani method showed better correlation results than the Joback method and the EGDMA is more soluble in the supercritical carbon dioxide than the DEGDMA.

  13. Single-Crystal X-Ray Diffraction of Orthoenstatite to 48 GPa: New High-Pressure Phases with 4-, 5-, and 6-Coordinated Silicon

    Science.gov (United States)

    Finkelstein, G. J.; Dera, P. K.; Duffy, T. S.

    2013-12-01

    Orthopyroxene (opx, (Mg,Fe)SiO3) is one of the major phases in Earth's upper mantle, comprising ~20% of the region by volume. At high pressures and temperatures, this phase undergoes several well-characterized phase transitions. Its behavior at low temperature is less well known, but may be important for cold subducting slabs (1, 2). Previous studies (3, 4) reported that MgSiO3 orthoenstatite persists up to ~12 GPa, and a phase transition above this pressure was recently discovered by Zhang et al. (5). This structure, which we call β-opx (designated HPCEN2 in previous studies), is related to one predicted by theory (6), and has P21/c monoclinic symmetry. It retains an opx topology despite its lower symmetry, distinguishing it from a true clinopyroxene. We conducted single-crystal X-ray diffraction experiments in a diamond anvil cell at GSECARS and HPCAT at the APS. Mg0.91Fe0.09SiO3 orthopyroxene was compressed in a neon pressure medium with a gold pressure standard. In addition to the orthopyroxene to β-opx transition, we observe two further phase changes at ~28 GPa and ~38 GPa. The transitions result in volume reductions of ~2.5% and ~3.9%, respectively. The Si layers in both new structures are intermediate between the opx structure and that of the ilmenite-structured akimotoite polymorph. Akimotoite consists of edge-sharing MgO6 and SiO6 octahedra arranged in alternating honeycomb sheets. A theoretical study suggested clinoenstatite could transform directly to akimotoite at low temperatures through a shear-based mechanism (7). Here, we observe that the path toward akimotoite-like Si layers is stepwise. In the new MgSiO3 structures, the initial chains of SiO4 tetrahedra are partially converted to the characteristic 6-coordinated honeycomb layers. This results in some 5-coordinated Si sites in both structures. Due to the increased coordination number, we are calling the new structures α- and β-post-orthopyroxene (α-popx and β-popx). The Mg layers, however, do

  14. New type of phase transformation in gas hydrate forming system at high pressures. Some experimental and computational investigations of clathrate hydrates formed in the SF6-H2O system.

    Science.gov (United States)

    Aladko, E Ya; Ancharov, A I; Goryainov, S V; Kurnosov, A V; Larionov, E G; Likhacheva, A Yu; Manakov, A Yu; Potemkin, V A; Sheromov, M A; Teplykh, A E; Voronin, V I; Zhurko, F V

    2006-10-26

    In this work, we present a new, previously unknown type of structure transformation in the high-pressure gas hydrates, which is related to the existence of two different isostructural phases of the sulfur hexafluoride clathrate hydrates. Each of these phases has its own stability field on the phase diagram. The difference between these hydrates consists of partial filling of small D cages by SF(6) molecules in the high-pressure phase; at 900 MPa, about half of small cages are occupied. Our calculations indicate that the increase of population of small cavities is improbable, therefore, at any pressure value, a part of the cavities remains vacant and the packing density is relatively low. This fact allowed us to suppose the existence of the upper pressure limit of hydrate formation in this system; the experimental results obtained confirm this assumption.

  15. Real-Time Optical Monitoring and Simulations of Gas Phase Kinetics in InN Vapor Phase Epitaxy at High Pressure

    Science.gov (United States)

    Dietz, Nikolaus; Woods, Vincent; McCall, Sonya D.; Bachmann, Klaus J.

    2003-01-01

    Understanding the kinetics of nucleation and coalescence of heteroepitaxial thin films is a crucial step in controlling a chemical vapor deposition process, since it defines the perfection of the heteroepitaxial film both in terms of extended defect formation and chemical integrity of the interface. The initial nucleation process also defines the film quality during the later stages of film growth. The growth of emerging new materials heterostructures such as InN or In-rich Ga(x)In(1-x)N require deposition methods operating at higher vapor densities due to the high thermal decomposition pressure in these materials. High nitrogen pressure has been demonstrated to suppress thermal decomposition of InN, but has not been applied yet in chemical vapor deposition or etching experiments. Because of the difficulty with maintaining stochiometry at elevated temperature, current knowledge regarding thermodynamic data for InN, e.g., its melting point, temperature-dependent heat capacity, heat and entropy of formation are known with far less accuracy than for InP, InAs and InSb. Also, no information exists regarding the partial pressures of nitrogen and phosphorus along the liquidus surfaces of mixed-anion alloys of InN, of which the InN(x)P(1-x) system is the most interesting option. A miscibility gap is expected for InN(x)P(1-x) pseudobinary solidus compositions, but its extent is not established at this point by experimental studies under near equilibrium conditions. The extension of chemical vapor deposition to elevated pressure is also necessary for retaining stoichiometric single phase surface composition for materials that are characterized by large thermal decomposition pressures at optimum processing temperatures.

  16. [High Pressure Gas Tanks

    Science.gov (United States)

    Quintana, Rolando

    2002-01-01

    Four high-pressure gas tanks, the basis of this study, were especially made by a private contractor and tested before being delivered to NASA Kennedy Space Center. In order to insure 100% reliability of each individual tank the staff at KSC decided to again submit the four tanks under more rigorous tests. These tests were conducted during a period from April 10 through May 8 at KSC. This application further validates the predictive safety model for accident prevention and system failure in the testing of four high-pressure gas tanks at Kennedy Space Center, called Continuous Hazard Tracking and Failure Prediction Methodology (CHTFPM). It is apparent from the variety of barriers available for a hazard control that some barriers will be more successful than others in providing protection. In order to complete the Barrier Analysis of the system, a Task Analysis and a Biomechanical Study were performed to establish the relationship between the degree of biomechanical non-conformities and the anomalies found within the system on particular joints of the body. This relationship was possible to obtain by conducting a Regression Analysis to the previously generated data. From the information derived the body segment with the lowest percentage of non-conformities was the neck flexion with 46.7%. Intense analysis of the system was conducted including Preliminary Hazard Analysis (PHA), Failure Mode and Effect Analysis (FMEA), and Barrier Analysis. These analyses resulted in the identification of occurrences of conditions, which may be becoming hazardous in the given system. These conditions, known as dendritics, may become hazards and could result in an accident, system malfunction, or unacceptable risk conditions. A total of 56 possible dendritics were identified. Work sampling was performed to observe the occurrence each dendritic. The out of control points generated from a Weighted c control chart along with a Pareto analysis indicate that the dendritics "Personnel not

  17. 方解石高压相变的拉曼光谱研究%Research on Raman Spectra of Calcite Phase Transition at High Pressure

    Institute of Scientific and Technical Information of China (English)

    王世霞; 郑海飞

    2011-01-01

    he present research studied the process of phase transition from calcite-I to calcite- III under the condition of high hydrostatic pressure using hydrothermal diamond anvil cell and Raman spectrum technique. The hydrothermal diamond anvil cell is the most useful instrument to observe sample in-situation under high temperature and high pressure. The authors can get effective results from this instrument and pursue further research. The method of Raman spectra is the most useful measure tool and it can detect the material according to the spectrum. The result shows that three characteristic Raman peaks of calcite-I move to high-position with adding pressure. Water media in system becomes frozen at the pressure of 1 103 Mpa, and there is no change in the structure of calcite- I. The abrupt change of characteristic Raman peaks of calcite -I happens when the system pressure reaches 1 752 Mpa, and changed characteristic Raman peaks explain that calcite-I changes to calcite-III. There are two types of calcite-III and type A happens in the system because of the effect of hydrostatic pressure. The characteristic Raman peak in different areas of minerals shows that the degree of phase transition becomes larger from inner part to edge part The research also shows the advantage of hydrothermal diamond anvil cell and Raman spectrum for qualitative analysis of mineral structure using in-situ technique.%应用金刚石压腔结合拉曼光谱技术研究了方解石-Ⅰ在静水高压作用下相转变为方解石-Ⅲ的过程.结果表明,压力增大的过程中,方解石-Ⅰ晶体的三个拉曼特征峰均向高频移动;在1 103 MPa条件下,体系中的水介质结冰,冰点处方解石-Ⅰ晶体性质没有变化;继续加压至1 752 MPa时矿物的拉曼特征峰发生了突变,表明晶体由方解石-Ⅰ相转变为方解石-Ⅲ相中的的A型方解石;相变后矿物的拉曼特征峰显示了从矿物内部向边缘的过渡中,相变程度逐渐增

  18. Elastic Anomalies Accompanying Phase Transitions in (CaSr)TiO3 Perovskite III: Experimental Investigation of Polycrystalline Samples

    Energy Technology Data Exchange (ETDEWEB)

    Carpenter,M.; Li, B.; Liebermann, R.

    2007-01-01

    Bulk and shear moduli of polycrystalline samples of perovskites with different compositions across the CaTiO3-SrTiO3 solid solution have been measured at ambient conditions and in-situ at high pressures by pulse-echo ultrasonic methods. The samples were prepared as dense pellets by hot pressing synthetic powders at {approx}7.5 GPa and {approx}1000 C. Any variations of bulk modulus due to phase transitions are small, but significant anomalies have been observed in the shear modulus at ambient conditions. These are associated with a sequence of symmetry changes PmFormulam -> I4/mcm -> Pbcm -> Pnma with increasing CaTiO3 content. Comparison with variations in elastic properties predicted using Landau theory suggests that a substantial part of the elastic softening observed in tetragonal samples could be due to anelastic contributions from transformation twin walls. This additional softening does not occur in orthorhombic samples, and the transition from tetragonal to orthorhombic symmetry results in a stiffening of the shear modulus. No overt evidence was found for a phase transition I4/mcm {leftrightarrow} Pnma at high pressures in Ca0.35Sr0.65TiO3 but small changes in the trends of both bulk and shear moduli in the range 2.5-3 GPa could be due either to a different transition or a change in compression mechanism. A PmFormulam {leftrightarrow} I4/mcm transition at {approx}2 GPa in Ca0.05Sr0.95TiO3 shows the same form of softening as observed for the transition as a function of composition. A simple model of twin wall contributions to the compliance of tetragonal samples failed to match the observed variations that, alternatively, seem to follow {Delta}G {proportional_to} q4 where {Delta}G is the change in shear modulus and q4 the driving order parameter for the PmFormulam {leftrightarrow} I4/mcm transition. Analogous elastic behavior is expected to occur in (Mg,Fe)SiO3 and CaSiO3 perovskites at high pressures and temperatures.

  19. High-pressure minerals in shocked meteorites

    Science.gov (United States)

    Tomioka, Naotaka; Miyahara, Masaaki

    2017-09-01

    Heavily shocked meteorites contain various types of high-pressure polymorphs of major minerals (olivine, pyroxene, feldspar, and quartz) and accessory minerals (chromite and Ca phosphate). These high-pressure minerals are micron to submicron sized and occur within and in the vicinity of shock-induced melt veins and melt pockets in chondrites and lunar, howardite-eucrite-diogenite (HED), and Martian meteorites. Their occurrence suggests two types of formation mechanisms (1) solid-state high-pressure transformation of the host-rock minerals into monomineralic polycrystalline aggregates, and (2) crystallization of chondritic or monomineralic melts under high pressure. Based on experimentally determined phase relations, their formation pressures are limited to the pressure range up to 25 GPa. Textural, crystallographic, and chemical characteristics of high-pressure minerals provide clues about the impact events of meteorite parent bodies, including their size and mutual collision velocities and about the mineralogy of deep planetary interiors. The aim of this article is to review and summarize the findings on natural high-pressure minerals in shocked meteorites that have been reported over the past 50 years.

  20. Theory of high pressure hydrogen, made simple

    CERN Document Server

    Magdau, Ioan B; Ackland, Graeme J

    2015-01-01

    Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV, depending on the temperature. Moreover, spectroscopy suggests that the quantum rotor behaviour disappears with pressurisation, without any apparent phase transition. Here we present a simple thermodynamic model for this behaviour based on packing atoms and molecules and discuss the thermodynamics of the phase boundaries. We also report first principles molecular dynamics calculations for a more detailed look at the same phase transitions.

  1. Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb 2 O 5 System

    Energy Technology Data Exchange (ETDEWEB)

    Woerner, William R.; Qian, Guang-Rui; Oganov, Artem R.; Stephens, Peter W.; Dharmagunawardhane, H. A. Naveen; Sinclair, Alexandra; Parise, John B.

    2016-04-04

    The application of pressure in solid-state synthesis provides a route for the creation of new and exciting materials. However, the onerous nature of high-pressure techniques limits their utility in materials discovery. The systematic search for novel oxynitrides—semiconductors for photocatalytic overall water splitting—is a representative case where quench high-pressure synthesis is useful and necessary in order to obtain target compounds. We utilize state of the art crystal structure prediction theory (USPEX) and in situ synchrotron-based X-ray scattering to speed up the discovery and optimization of novel compounds using high-pressure synthesis. Using this approach, two novel oxynitride phases were discovered in the GaN–Nb2O5 system. The (Nb2O5)0.84:(NbO2)0.32:(GaN)0.82 rutile structured phase was formed at 1 GPa and 900 °C and gradually transformed to a α-PbO2-related structure above 2.8 GPa and 1000 °C. The low-pressure rutile type phase was found to have a direct optical band gap of 0.84 eV and an indirect gap of 0.51 eV.

  2. Apparatus for the investigation of high-temperature, high-pressure gas-phase heterogeneous catalytic and photo-catalytic materials.

    Science.gov (United States)

    Alvino, Jason F; Bennett, Trystan; Kler, Rantej; Hudson, Rohan J; Aupoil, Julien; Nann, Thomas; Golovko, Vladimir B; Andersson, Gunther G; Metha, Gregory F

    2017-05-01

    A high-temperature, high-pressure, pulsed-gas sampling and detection system has been developed for testing new catalytic and photocatalytic materials for the production of solar fuels. The reactor is fitted with a sapphire window to allow the irradiation of photocatalytic samples from a lamp or solar simulator light source. The reactor has a volume of only 3.80 ml allowing for the investigation of very small quantities of a catalytic material, down to 1 mg. The stainless steel construction allows the cell to be heated to 350 °C and can withstand pressures up to 27 bar, limited only by the sapphire window. High-pressure sampling is made possible by a computer controlled pulsed valve that delivers precise gas flow, enabling catalytic reactions to be monitored across a wide range of pressures. A residual gas analyser mass spectrometer forms a part of the detection system, which is able to provide a rapid, real-time analysis of the gas composition within the photocatalytic reaction chamber. This apparatus is ideal for investigating a number of industrially relevant reactions including photocatalytic water splitting and CO2 reduction. Initial catalytic results using Pt-doped and Ru nanoparticle-doped TiO2 as benchmark experiments are presented.

  3. Apparatus for the investigation of high-temperature, high-pressure gas-phase heterogeneous catalytic and photo-catalytic materials

    Science.gov (United States)

    Alvino, Jason F.; Bennett, Trystan; Kler, Rantej; Hudson, Rohan J.; Aupoil, Julien; Nann, Thomas; Golovko, Vladimir B.; Andersson, Gunther G.; Metha, Gregory F.

    2017-05-01

    A high-temperature, high-pressure, pulsed-gas sampling and detection system has been developed for testing new catalytic and photocatalytic materials for the production of solar fuels. The reactor is fitted with a sapphire window to allow the irradiation of photocatalytic samples from a lamp or solar simulator light source. The reactor has a volume of only 3.80 ml allowing for the investigation of very small quantities of a catalytic material, down to 1 mg. The stainless steel construction allows the cell to be heated to 350 °C and can withstand pressures up to 27 bar, limited only by the sapphire window. High-pressure sampling is made possible by a computer controlled pulsed valve that delivers precise gas flow, enabling catalytic reactions to be monitored across a wide range of pressures. A residual gas analyser mass spectrometer forms a part of the detection system, which is able to provide a rapid, real-time analysis of the gas composition within the photocatalytic reaction chamber. This apparatus is ideal for investigating a number of industrially relevant reactions including photocatalytic water splitting and CO2 reduction. Initial catalytic results using Pt-doped and Ru nanoparticle-doped TiO2 as benchmark experiments are presented.

  4. High-pressure neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Hongwu [Los Alamos National Laboratory

    2011-01-10

    This lecture will cover progress and prospect of applications of high-pressure neutron diffraction techniques to Earth and materials sciences. I will first introduce general high-pressure research topics and available in-situ high-pressure techniques. Then I'll talk about high-pressure neutron diffraction techniques using two types of pressure cells: fluid-driven and anvil-type cells. Lastly, I will give several case studies using these techniques, particularly, those on hydrogen-bearing materials and magnetic transitions.

  5. High-pressure phase relations in the composition of albite NaAlSi3O8 constrained by an ab initio and quasi-harmonic Debye model, and their implications

    Science.gov (United States)

    Deng, L.; Liu, X.; Liu, H.; Dong, J.

    2010-12-01

    The high pressure physical-chemical behaviors of feldspar in subducted slab are very important to the geodynamic process in the deep interior of the Earth. Albite (NaAlSi3O8;Ab) is one of the few end members in the feldspar family, and its high-P behavior is obviously a prerequisite to the full understanding of the physical-chemical properties of feldspar at high pressures. So far it has been well accepted that Ab breaks down to the phase assemblage of Jadeite+Stishovite(NaAlSi2O6; Jd, SiO2; St,JS hereafter) at ~9-10 GPa. The JS phase assemblage might be stable up to ~23 GPa, and eventually directly change into the phase assemblage of calcium-ferrite type NaAlSiO4 (Cf) +2St (CS hereafter). However, some independent researches suggest there is an intermediate phase Na-hollandite (Na-Hall; a phase with the composition of NaAlSi3O8 and the structure of hollandite) between JS phase assemblage transition into CS phase assemblage (Liu 1978; Tutti 2007; Sekine and Ahrens, 1992; Beck et al., 2004). Whether Na-Hall is a thermodynamic stable phase under high P-T conditions remains unknown. In this work, phase relations in the composition of albite NaAlSi3O8 at pressures up to 40 GPa were constrained by a theoretical method that combines the ab initio calculation and quasi-harmonic Debyemodel. First, the P-T dependence of the thermodynamic potentials of the individual phase, St, Cf, Jd and the hypothetical Na-Holl were derived. Our results are generally in consistent agreement with available experimental data and previous theoretical predictions. Second, the Gibbs free energy of the hypothetical Na-Holl phase was compared with that of the phase assemblages JS and CS. Our results show that the Na-Holl phase is not a thermodynamically stable phase over the studied P-T conditions of 0-40 GPa and 100-600 K, which rules it out as a possible intermediate phase along the transition path from the JS phase assemblage to CS phase assemblage. Our calculations have predicted that the JS

  6. Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding.

    Science.gov (United States)

    Tischer, Alexander; Auton, Matthew

    2013-09-01

    We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea-temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea-temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of ΔH0 and ΔCP0 that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions.

  7. High-pressure phase behaviour of the binary system {l_brace}CO{sub 2} + cis-decalin{r_brace} from (292.75 to 373.75) K

    Energy Technology Data Exchange (ETDEWEB)

    Vitu, Stephane [Laboratoire de Thermodynamique des Milieux Polyphases, Nancy-Universite, INPL-ENSIC, 1 rue Grandville, B.P. 20451, 54001 Nancy (France); Jaubert, Jean-Noel [Laboratoire de Thermodynamique des Milieux Polyphases, Nancy-Universite, INPL-ENSIC, 1 rue Grandville, B.P. 20451, 54001 Nancy (France)], E-mail: jean-noel.jaubert@ensic.inpl-nancy.fr; Pauly, Jerome; Daridon, Jean-Luc [Laboratoire des Fluides Complexes, UMR CNRS 5150, Universite de Pau et des Pays de l' Adour, B.P. 1155, 64013 Pau Cedex (France)

    2008-09-15

    The phase behaviour of the {l_brace}CO{sub 2} (1) + cis-decalin (2){r_brace} binary system has been experimentally studied at temperatures ranging from (292.75 to 373.75) K. Saturation pressures, ranging from (15.9 to 490.5) bar, were obtained using a variable volume high-pressure cell by visual observation of phase transitions at constant overall composition. For this system, no literature data are available and the results obtained in this study reveal the occurrence of vapor-liquid, liquid-liquid, and vapor-liquid-liquid phase transitions in the investigated temperature range. A total of 133 experimental points are reported including bubble points, dew points, liquid-liquid phase equilibria, and coordinates of the three-phase line. The experimental data can be reasonably predicted by the PPR78 model in which the temperature-dependent binary interaction parameter is calculated by a group contribution method.

  8. Infrared spectroscopic and modeling studies of H{sub 2}/CH{sub 4} microwave plasma gas phase from low to high pressure and power

    Energy Technology Data Exchange (ETDEWEB)

    Rond, C., E-mail: rond@lspm.cnrs.fr; Lombardi, G.; Gicquel, A. [LSPM CNRS UPR 3407 Université Paris 13, 99 Avenue J.-B. Clément, 93430 Villetaneuse (France); Hamann, S.; Röpcke, J. [INP Greifswald, Felix-Hausdorff-Str. 2, 17489 Greifswald (Germany); Wartel, M. [GREMI UMR 7344, CNRS/Université d' Orléans, site de Bourges, rue G. Berger, 18000 Bourges (France)

    2014-09-07

    InfraRed Tunable Diode Laser Absorption Spectroscopy technique has been implemented in a H{sub 2}/CH{sub 4} Micro-Wave (MW frequency f = 2.45 GHz) plasma reactor dedicated to diamond deposition under high pressure and high power conditions. Parametric studies such as a function of MW power, pressure, and admixtures of methane have been carried out on a wide range of experimental conditions: the pressure up to 270 mbar and the MW power up to 4 kW. These conditions allow high purity Chemical Vapor Deposition diamond deposition at high growth rates. Line integrated absorption measurements have been performed in order to monitor hydrocarbon species, i.e., CH{sub 3}, CH{sub 4}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The densities of the stable detected species were found to vary in the range of 10{sup 12}–10{sup 17} molecules cm{sup −3}, while the methyl radical CH{sub 3} (precursor of diamond growth under these conditions) measured into the plasma bulk was found up to 10{sup 14} molecules cm{sup −3}. The experimental densities have been compared to those provided by 1D-radial thermochemical model for low power and low pressure conditions (up to 100 mbar/2 kW). These densities have been axially integrated. Experimental measurements under high pressure and power conditions confirm a strong increase of the degree of dissociation of the precursor, CH{sub 4}, associated to an increase of the C{sub 2}H{sub 2} density, the most abundant reaction product in the plasma.

  9. Activation of alpha chymotrypsin by three phase partitioning is accompanied by aggregation.

    Directory of Open Access Journals (Sweden)

    Gulam Mohmad Rather

    Full Text Available Precipitation of alpha chymotrypsin in the simultaneous presence of ammonium sulphate and t-butanol (three phase partitioning resulted in preparations which showed self aggregation of the enzyme molecules. Precipitation with increasing amounts of ammonium sulphate led to increasing size of aggregates. While light scattering estimated the hydrodynamic diameter of these aggregates in the range of 242-1124 nm; Nanoparticle tracking analysis (NTA gave the value as 130-462 nm. Scanning electron microscopy and gel filtration on Sephadex G-200 showed extensive aggregation in these preparations. Transmission electron microscopy showed that the aggregates had irregular shapes. All the aggregates had about 3× higher catalytic activity than the native enzyme. These aggregates did not differ in λ(max of fluorescence emission which was around 340 nm. However, all the aggregates showed higher fluorescence emission intensity. Far-UV and near-UV circular dichroism also showed no significant structural changes as compared to the native molecule. Interestingly, HPLC gel filtration (on a hydroxylated silica column gave 14 nm as the diameter for all preparations. Light scattering of preparations in the presence of 10% ethylene glycol also dissociated the aggregates to monomers of 14 nm. Both these results indicated that hydrophobic interactions were the driving force behind this aggregation. These results indicate: (1 Even without any major structural change, three phase partitioning led to protein molecules becoming highly prone to aggregation. (2 Different methods gave widely different estimates of sizes of aggregates. It was however possible to reconcile the data obtained with various approaches. (3 The nature of the gel filtration column is crucial and use of this technique for refolding and studying aggregation needs a rethink.

  10. Activation of alpha chymotrypsin by three phase partitioning is accompanied by aggregation.

    Science.gov (United States)

    Rather, Gulam Mohmad; Mukherjee, Joyeeta; Halling, Peter James; Gupta, Munishwar Nath

    2012-01-01

    Precipitation of alpha chymotrypsin in the simultaneous presence of ammonium sulphate and t-butanol (three phase partitioning) resulted in preparations which showed self aggregation of the enzyme molecules. Precipitation with increasing amounts of ammonium sulphate led to increasing size of aggregates. While light scattering estimated the hydrodynamic diameter of these aggregates in the range of 242-1124 nm; Nanoparticle tracking analysis (NTA) gave the value as 130-462 nm. Scanning electron microscopy and gel filtration on Sephadex G-200 showed extensive aggregation in these preparations. Transmission electron microscopy showed that the aggregates had irregular shapes. All the aggregates had about 3× higher catalytic activity than the native enzyme. These aggregates did not differ in λ(max) of fluorescence emission which was around 340 nm. However, all the aggregates showed higher fluorescence emission intensity. Far-UV and near-UV circular dichroism also showed no significant structural changes as compared to the native molecule. Interestingly, HPLC gel filtration (on a hydroxylated silica column) gave 14 nm as the diameter for all preparations. Light scattering of preparations in the presence of 10% ethylene glycol also dissociated the aggregates to monomers of 14 nm. Both these results indicated that hydrophobic interactions were the driving force behind this aggregation. These results indicate: (1) Even without any major structural change, three phase partitioning led to protein molecules becoming highly prone to aggregation. (2) Different methods gave widely different estimates of sizes of aggregates. It was however possible to reconcile the data obtained with various approaches. (3) The nature of the gel filtration column is crucial and use of this technique for refolding and studying aggregation needs a rethink.

  11. Laser techniques in high-pressure geophysics

    Science.gov (United States)

    Hemley, R. J.; Bell, P. M.; Mao, H. K.

    1987-01-01

    Laser techniques in conjunction with the diamond-anvil cell can be used to study high-pressure properties of materials important to a wide range of problems in earth and planetary science. Spontaneous Raman scattering of crystalline and amorphous solids at high pressure demonstrates that dramatic changes in structure and bonding occur on compression. High-pressure Brillouin scattering is sensitive to the pressure variations of single-crystal elastic moduli and acoustic velocities. Laser heating techniques with the diamond-anvil cell can be used to study phase transitions, including melting, under deep-earth conditions. Finally, laser-induced ruby fluorescence has been essential for the development of techniques for generating the maximum pressures now possible with the diamond-anvil cell, and currently provides a calibrated in situ measure of pressure well above 100 gigapascals.

  12. Laser techniques in high-pressure geophysics

    Science.gov (United States)

    Hemley, R. J.; Bell, P. M.; Mao, H. K.

    1987-01-01

    Laser techniques in conjunction with the diamond-anvil cell can be used to study high-pressure properties of materials important to a wide range of problems in earth and planetary science. Spontaneous Raman scattering of crystalline and amorphous solids at high pressure demonstrates that dramatic changes in structure and bonding occur on compression. High-pressure Brillouin scattering is sensitive to the pressure variations of single-crystal elastic moduli and acoustic velocities. Laser heating techniques with the diamond-anvil cell can be used to study phase transitions, including melting, under deep-earth conditions. Finally, laser-induced ruby fluorescence has been essential for the development of techniques for generating the maximum pressures now possible with the diamond-anvil cell, and currently provides a calibrated in situ measure of pressure well above 100 gigapascals.

  13. Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diisopropyl-1,2,4-triazolato-κ2N1:N2trigold(I under high pressure

    Directory of Open Access Journals (Sweden)

    Christopher H. Woodall

    2016-09-01

    Full Text Available We report a molecular crystal that exhibits four successive phase transitions under hydrostatic pressure, driven by aurophilic interactions, with the ground-state structure re-emerging at high pressure. The effect of pressure on two polytypes of tris(μ2-3,5-diisopropyl-1,2,4-triazolato-κ2N1:N2trigold(I (denoted Form-I and Form-II has been analysed using luminescence spectroscopy, single-crystal X-ray diffraction and first-principles computation. A unique phase behaviour was observed in Form-I, with a complex sequence of phase transitions between 1 and 3.5 GPa. The ambient C2/c mother cell transforms to a P21/n phase above 1 GPa, followed by a P21/a phase above 2 GPa and a large-volume C2/c supercell at 2.70 GPa, with the previously observed P21/n phase then reappearing at higher pressure. The observation of crystallographically identical low- and high-pressure P21/n phases makes this a rare example of a re-entrant phase transformation. The phase behaviour has been characterized using detailed crystallographic theory and modelling, and rationalized in terms of molecular structural distortions. The dramatic changes in conformation are correlated with shifts of the luminescence maxima, from a band maximum at 14040 cm−1 at 2.40 GPa, decreasing steeply to 13550 cm−1 at 3 GPa. A similar study of Form-II displays more conventional crystallographic behaviour, indicating that the complex behaviour observed in Form-I is likely to be a direct consequence of the differences in crystal packing between the two polytypes.

  14. Raman Spectroscopy at High Pressures

    Directory of Open Access Journals (Sweden)

    Alexander F. Goncharov

    2012-01-01

    Full Text Available Raman spectroscopy is one of the most informative probes for studies of material properties under extreme conditions of high pressure. The Raman techniques have become more versatile over the last decades as a new generation of optical filters and multichannel detectors become available. Here, recent progress in the Raman techniques for high-pressure research and its applications in numerous scientific disciplines including physics and chemistry of materials under extremes, earth and planetary science, new materials synthesis, and high-pressure metrology will be discussed.

  15. The pseudo-binary mercury chalcogenide alloy HgSe sub 0 sub . sub 7 S sub 0 sub . sub 3 at high pressure: a mechanism for the zinc blende to cinnabar reconstructive phase transition

    CERN Document Server

    Kozlenko, D P; Ehm, L; Hull, S; Savenko, B N; Shchennikov, V V; Voronin, V I

    2003-01-01

    The structure of the pseudo-binary mercury chalcogenide alloy HgSe sub 0 sub . sub 7 S sub 0 sub . sub 3 has been studied by x-ray and neutron powder diffraction at pressures up to 8.5 GPa. A phase transition from the cubic zinc blende structure to the hexagonal cinnabar structure was observed at P approx 1 GPa. A phenomenological model of this reconstructive phase transition based on a displacement mechanism is proposed. Analysis of the geometrical relationship between the zinc blende and the cinnabar phases has shown that the possible order parameter for the zinc blende-cinnabar structural transformation is the spontaneous strain e sub 4. This assignment agrees with the previously observed high pressure behaviour of the elastic constants of some mercury chalcogenides.

  16. Emotional fluctuations in Bob Dylan's lyrics measured by the dictionary of affect accompany events and phases in his life.

    Science.gov (United States)

    Whissell, Cynthia

    2008-04-01

    Lyrics for Bob Dylan's songs between 1962 and 2001 (close to 100,000 words) were scored with the help of the Dictionary of Affect in Language (Whissell, 2006). Means for Pleasantness, Activation, and Imagery are reported for 22 Blocks characterizing this time span. Significant but weak differences across Blocks were found for all three measures at the level of individual words. Emotional fluctuations in words included in Bob Dylan's lyrics accompanied events and phases in his life, although they were not entirely dictated by these events. Dylan used more highly Imaged and more Active words at times when his work was critically acclaimed. More Passive word choices characterized times of prolonged stress, and more Pleasant choices times of experimentation. Dylan's three popularity peaks were used to divide the singer's career into three stages (rhetor, poet, sage) which differed in terms of pronouns used.

  17. High pressure study of high-temperature superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Souliou, Sofia-Michaela

    2014-09-29

    Imm2). The structural transition is clearly reflected in the high pressure Raman data through the appearance of several new modes, allowing us to map in detail the (P,T) phase diagram and determine the transition line between the two phases. In the new phase, the renormalization of the buckling mode is completely suppressed, while no anomalies are observed in any of the other Raman active phonons. According to ab initio calculations, the coupling of the buckling mode to the electronic system is not significantly affected by the structural phase transition. The absence of phonon renormalizations in the presence of sizable electron-phonon coupling, indicate that, in contrast to earlier transport studies, YBa{sub 2}Cu{sub 4}O{sub 8} is not superconducting anymore under hydrostatic pressures higher than 10 GPa. Finally we proceeded with the investigation of the high pressure structural and vibrational properties of SmFeAsO, a member of the ''1111'' family (space group P4/nmm) of the Fe-based superconductors, in which superconductivity is commonly induced either by substituting F/H for O or by applying high pressures on the parent magnetic compound. The magnetic transition of the undoped compound is accompanied with a tetragonal-to-orthorhombic structural distortion, both of which are commonly suppressed upon the emergence of superconductivity. In the SmFeAsO{sub x}F{sub 1-x} system while the magnetic transition is totally suppressed already at low doping levels, structural studies have reported either the gradual suppression of the orthorhombic distortion or its retention over a wide regime of the superconducting phase. We addressed this controversy using high pressure as an alternative tuning parameter to suppress the magneto-structural transition and induce superconductivity in the parent compound. Our high pressure, low temperature X-ray diffraction measurements on single crystals of SmFeAsO have revealed that the tetragonal

  18. Advanced Diagnostics for High Pressure Spray Combustion.

    Energy Technology Data Exchange (ETDEWEB)

    Skeen, Scott A.; Manin, Julien Luc; Pickett, Lyle M.

    2014-06-01

    The development of accurate predictive engine simulations requires experimental data to both inform and validate the models, but very limited information is presently available about the chemical structure of high pressure spray flames under engine- relevant conditions. Probing such flames for chemical information using non- intrusive optical methods or intrusive sampling techniques, however, is challenging because of the physical and optical harshness of the environment. This work details two new diagnostics that have been developed and deployed to obtain quantitative species concentrations and soot volume fractions from a high-pressure combusting spray. A high-speed, high-pressure sampling system was developed to extract gaseous species (including soot precursor species) from within the flame for offline analysis by time-of-flight mass spectrometry. A high-speed multi-wavelength optical extinction diagnostic was also developed to quantify transient and quasi-steady soot processes. High-pressure sampling and offline characterization of gas-phase species formed following the pre-burn event was accomplished as well as characterization of gas-phase species present in the lift-off region of a high-pressure n-dodecane spray flame. For the initial samples discussed in this work several species were identified, including polycyclic aromatic hydrocarbons (PAH); however, quantitative mole fractions were not determined. Nevertheless, the diagnostic developed here does have this capability. Quantitative, time-resolved measurements of soot extinction were also accomplished and the novel use of multiple incident wavelengths proved valuable toward characterizing changes in soot optical properties within different regions of the spray flame.

  19. Psychosocial Accompaniment

    Directory of Open Access Journals (Sweden)

    Mary Watkins

    2015-08-01

    Full Text Available This essay advocates for a paradigm shift in psychology toward the activity and ethics of accompaniment. Accompaniment requires a reorientation of the subjectivity, interpersonal practices, and critical understanding of the accompanier so that (she can stand alongside others who desire listening, witnessing, advocacy, space to develop critical inquiry and research, and joint imagination and action to address desired and needed changes. The idea of “accompaniment” emerged in liberation theology in Latin America, and migrated into liberatory forms of psychology as “psychosocial accompaniment.” This essay explores accompaniment and its ethics from a phenomenological perspective, highlighting differences from mainstream stances in psychology. Attention is also given to the effects of accompaniment on the accompanier. Efforts to decolonize psychology require careful attention to the psychic decolonization of its practitioners and to the cultivation of decolonizing interpersonal practices that provide a relational and ethical foundation for joint research, restorative healing, and transformative action. Such practices endeavor through dialogue to build mutual respect and understanding, promote effective solidarity, and contribute to the empowerment of those marginalized. The decolonization of psychology should enable practitioners to be more effective in working for increased social, economic, and environmental justice; peace building and reconciliation; and local and global ecological sustainability.

  20. High Pressure Multicomponent Adsorption in Porous Media

    DEFF Research Database (Denmark)

    Shapiro, Alexander; Stenby, Erling Halfdan

    1999-01-01

    We analyse adsorption of a multicomponent mixture at high pressure on the basis of the potential theory of adsorption. The adsorbate is considered as a segregated mixture in the external field produced by a solid adsorbent. we derive an analytical equation for the thickness of a multicomponent film...... close to a dew point. This equation (asymptotic adsorption equation, AAE) is a first order approximation with regard to the distance from a phase envelope....

  1. Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis.

    Science.gov (United States)

    Ochoa-Calle, A J; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ramírez-Solís, A

    2015-03-10

    The experimentally characterized ε and ζ phases of solid oxygen are studied by periodic Hartree-Fock (HF) and Density Functional Theory calculations at pressures from 10 to 160 GPa using different types of exchange-correlation functionals with Gaussian atomic basis sets. Full geometry optimizations of the monoclinic C2/m (O2)4 unit cell were done to study the evolution of the structural and electronic properties with pressure. Vibrational calculations were performed at each pressure. While periodic HF does not predict the ε-ζ phase transition in the considered range, Local Density approximation and Generalized Gradient approximation methods predict too low transition pressures. The performance of hybrid functional methods is dependent on the amount of non-local HF exchange. PBE0, M06, B3PW91, and B3LYP approaches correctly predict the structural and electronic changes associated with the phase transition. GGA and hybrid functionals predict a pressure range where both phases coexist, but only the latter type of methods yield results in agreement with experiment. Using the optimized (O2)4 unit cell at each pressure we show, through CASSCF(8,8) calculations, that the greater accuracy of the optimized geometrical parameters with increasing pressure is due to a decreasing multireference character of the unit cell wave function. The mechanism of the transition from the non-conducting to the conducting ζ phase is explained through the Electron Pair Localization Function, which clearly reveals chemical bonding between O2 molecules in the ab crystal planes belonging to different unit cells due to much shorter intercell O2-O2 distances.

  2. The role of Jahn-Teller distortion in insulator to semiconductor phase transition in organic-inorganic hybrid compound (p-chloroanilinium)2CuCl4 at high pressure.

    Science.gov (United States)

    Ghalsasi, Pallavi; Garg, Nandini; Deo, M N; Garg, Alka; Mande, Hemant; Ghalsasi, Prasanna; Sharma, Surinder M

    2015-12-28

    (p-Chloroanilinium)2CuCl4(C2H14Cl6CuN2) is from an important family of organic-inorganic layered hybrid compounds which can be a possible candidate for multiferroicity. In situ high pressure FTIR, Raman and resistivity measurements on this compound indicate the weakening of Jahn-Teller distortion and the consequent removal of puckering of the CuCl6(4-) octahedra within the layer. These effects trigger insulator to semiconductor phase transition along with a change in the sample colour from yellow to dark red. This article explains the crucial role of the anisotropic volume reduction of the CuCl6(4-) octahedron (caused due to the quenching of Jahn-Teller distortion) in the observed insulator to semiconductor phase transition.

  3. Synthesizing Metastable Rocksalt-Type MgTe Based on High-Pressure Solid-State Phase Transition: A First-Principles Study

    Institute of Scientific and Technical Information of China (English)

    CAI Ying-Xiang; XU Rui

    2009-01-01

    The controllability of pressure-induced structural transformation in the hexagonal wurtzite-type MgTe is studied by a first-principles pseudopotential method within the generalized gradient approximation (GGA). Based on the transitional mechanisms of the wurtzite→NiAs and the wurtzite→rocksalt, a special method of loading biaxial pressure on the (010) and (001) planes of an orthorhombic cell is designed. At equal biaxiai pressure of 2.75 GPa, an abrupt volume collapse is found and the WZ phase transforms into an orthorhombic phase with a tiny distortion. While the pressure decreases to zero, three lattice parameters a, b and c become equal and a metastable rocksalt-type MgTe is obtained.

  4. Synthesis, crystal structure and phase transition of a Xe-N2 compound at high pressure: experimental indication of orbital interaction between xenon and nitrogen.

    Science.gov (United States)

    Niwa, K; Matsuzaki, F; Hasegawa, M

    2016-12-21

    The van der Waals compound Xe(N2)2 with a C15 Laves structure was successfully synthesised at pressures greater than 4.4 GPa. We found that, at 10 GPa, the structure reversibly transforms from a cubic to a tetragonal phase. Further compression results in changes of Xe-N compound, which could result in the enhancement of orbital interactions between the xenon and nitrogen atoms.

  5. Modification of Sako-Wu-Prausnitz equation of state for fluid phase equilibria in polyethylene-ethylene systems at high pressures

    Directory of Open Access Journals (Sweden)

    F. Gharagheizi

    2006-09-01

    Full Text Available In order to model phase equilibria at all pressures, it is necessary to have an equation of state. We have chosen the Sako-Wu-Prausnitz cubic equation of state, which had shown some promising results. However, in order to satisfy our demands, we had to modify it slightly and fit new pure component parameters. New pure component parameters have been determined for ethylene and the n-alkane series, using vapor pressure data, saturated liquid volume and one-phase PVT-data. For higher n-alkanes, where vapor pressure data are poor or not available, determination of the pure component parameters was made in part by extrapolation and in part by fitting to one-phase PVT-data. Using one-fluid van der Waals mixing rules, with one adjustable interaction parameter, good correlation of binary hydrocarbon system was obtained, except for the critical region. The extension of the equation of state to polyethylene systems is covered in this work. Using the determined parameters, flash and cloud point calculations were performed, and treating the polymer as polydisperse. The results fit data well.

  6. The separation of peptide hormone diastereoisomers by reverse phase high pressure liquid chromatography. Factors affecting separation of oxytocin and its diastereoisomers--structural implications.

    Science.gov (United States)

    Larsen, B; Fox, B L; Burke, M F; Hruby, V J

    1979-01-01

    Experimental conditions and parameters involved in high performance liquid chromatography (HPLC) separations of the peptide hormone oxytocin and seven of its diastereoisomers, namely [1-hemi-D-cystine]-, [2-D-tyrosine]-, [4-D-glutamine]-, [5-D-asparagine]-, [6-hemi-D-cystine-], [7-D-proline]-, and [8-D-leucine]-oxytocin, on reverse phase columns were investigated. The effects of solvent, pH, and salt concentration were studied. Using the solvent systems 10% tetrahydrofuran-ammonium acetate buffer or 18% acetonitrile-ammonium acetate buffer and the muBondapak C18 support, oxytocin was separated from each of its diastereoisomers under all conditions studied, but the order of elution of diastereoisomers was highly dependent on solvent and to a lesser extent on pH. Separations of the hormone and its diastereoisomers on reverse phase HPLC and on classical partition chromatography on Sephadex G-25 were compared. The results are discussed in terms of the interactions of the solute with the reverse phase column and the solvent system. Implications of these findings in terms of the different solution conformations of the peptides are discussed.

  7. Elasticity of orthoenstatite at high-pressure

    Science.gov (United States)

    Zhang, D.; Jackson, J. M.; Chen, B.; Zhao, J.; Yan, J.

    2011-12-01

    Orthoenstatite is an abundant yet complex mineral in Earth's upper mantle. Despite its abundance, the properties of orthopyroxene at high pressure remain ambiguous (e.g., Zhang et al. 2011; Jahn 2008; Kung et al. 2004). We explored select properties of a synthetic powdered orthoenstatite (Mg0.8757Fe0.13)2Si2O6 sample by X-ray diffraction (XRD) and nuclear resonance inelastic X-ray scattering (NRIXS) as a function of pressure in a neon pressure medium at 300 K. The XRD measurements were carried out at beamline 12.2.2 of the Advanced Light Source (Berkeley, CA), and the sample was studied up to 34 GPa. NRIXS measurements were carried out at sector 3ID-B of the Advanced Photon Source (Chicago, IL) in the pressure range of 3 to 17 GPa. From the raw NRIXS data, the partial phonon density of states (DOS) was derived (e.g., Sturhahn 2004). The volume (or pressure) dependence of several properties, such as the Lamb-Mössbauer factor, mean force constant, specific heat, vibrational entropy, and vibrational kinetic energy were determined from the DOS. We will discuss our results from these combined studies and the implications for Earth's upper mantle. References Zhang, D., J.M. Jackson, W. Sturhahn, and Y. Xiao (2011): Local structure variations observed in orthoenstatite at high-pressures. American Mineralogist, in press. Jahn, S. (2008) High-pressure phase transitions in MgSiO3 orthoenstatite studied by atomistic computer simulation. American Mineralogist, 93(4), 528-532. Kung, J., Li, B., Uchida, T., Wang, Y., Neuville, D., and Liebermann, R. (2004) In situ measurements of sound velocities and densities across the orthopyroxene high-pressure clinopyroxene transition in MgSiO3 at high pressure. Physics of the Earth and Planetary Interiors, 147(1), 27-44. Sturhahn, W. (2004): Nuclear Resonant Spectroscopy. J. Phys. Condens. Matter, 16, S497-S530.

  8. Solution of an Inverse Problem of Heat Conduction of 45 Steel with Martensite Phase Transformation in High Pressure during Gas Quenching

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    In order to simulate thermal strains, thermal stresses, residual stresses and microstructure of the steel during gas quenching by means of the numerical method, it is necessary to obtain an accurate boundary condition of temperature field. The surface heat transfer coefficient is a key parameter. The explicit finite difference method, nonlinear estimation method and the experimental relation between temperature and time during gas quenching have been used to solve the inverse problem of heat conduction. The relationship between surface temperature and surface heat transfer coefficient of a cylinder has been given. The nonlinear surface heat transfer coefficients include the coupled effects between martensitic phase transformation and temperature.

  9. B1 B2 structural phase transition and elastic properties of UX (X = S, Se, and Te) compounds at high pressure

    Science.gov (United States)

    Varshney, Dinesh; Kaurav, N.; Kinge, R.; Singh, R. K.

    2007-06-01

    Pressure induced structural phase transformation and mechanical properties of NaCl-type (B1) to CsCl-type (B2) structure in uranium monochalcogenides (UX; X = S, Se, and Te) are presented. An effective interionic interaction potential is constructed, consisting of the long-range Coulomb and the Hafemeister and Flygare type short-range overlap repulsion extended up to the second-neighbour ions and the van der Waals (vdW) interaction. Particular attention is devoted to evaluate the vdW coefficients following the Slater-Kirkwood variational method, as both the ions are polarizable. Our calculated results have revealed reasonably good agreement with the available experimental data on the phase transition pressures (Pt = 81, 21, 13 GPa) and the elastic properties of UX (X = S, Se, and Te). The equation of state curves (plotted between V (P)/V (0) and pressure) for both the NaCl-type (B1) and CsCl-type (B2) structures obtained by us are in fairly good agreement with the experimental results. The calculated values of the volume collapses (ΔV (P)/V (0)) are also closer to their observed data. The variations of the second- and third-order elastic constants with pressure have followed systematic trends, which are almost identical to those exhibited by the measured and observed data in other compounds of the NaCl-type structure family.

  10. Experimental Investigation of Magnetic, Superconducting, and other Phase Transitions in novel F-Electron Materials at Ultra-high Pressures - Final Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    Maple, Brian; Jeffires, Jason

    2006-07-28

    This grant, entitled “Experimental investigation of magnetic, superconducting and other phase transitions in novel f-electron materials at ultrahigh pressures,” spanned the funding period from May 1st, 2003 until April 30th, 2006. The major goal of this grant was to develop and utilize an ultrahigh pressure facility—capable of achieving very low temperatures, high magnetic fields, and extreme pressures as well as providing electrical resistivity, ac susceptibility, and magnetization measurement capabilities under pressure—for the exploration of magnetic, electronic, and structural phases and any corresponding interactions between these states in novel f-electron materials. Realizing this goal required the acquisition, development, fabrication, and implementation of essential equipment, apparatuses, and techniques. The following sections of this report detail the establishment of an ultrahigh pressure facility (Section 1) and measurements performed during the funding period (Section 2), as well as summarize the research project (Section 3), project participants and their levels of support (Section 4), and publications and presentations (Section 5).

  11. Isothermal equation of state and high-pressure phase transitions of synthetic meridianiite (MgSO4·11D2O) determined by neutron powder diffraction and quasielastic neutron spectroscopy

    Science.gov (United States)

    Fortes, A. Dominic; Fernandez-Alonso, Felix; Tucker, Matthew; Wood, Ian G.

    2017-01-01

    We have collected neutron powder diffraction data from MgSO4·11D2O (the deuterated analogue of meridianiite), a highly hydrated sulfate salt that is thought to be a candidate rock-forming mineral in some icy satellites of the outer solar system. Our measurements, made using the PEARL/HiPr and OSIRIS instruments at the ISIS neutron spallation source, covered the range 0.1 < P < 800 MPa and 150 < T < 280 K. The refined unit-cell volumes as a function of P and T are parameterized in the form of a Murnaghan integrated linear equation of state having a zero-pressure volume V 0 = 706.23 (8) Å3, zero-pressure bulk modulus K 0 = 19.9 (4) GPa and its first pressure derivative, K′ = 9 (1). The structure’s compressibility is highly anisotropic, as expected, with the three principal directions of the unit-strain tensor having compressibilities of 9.6 × 10−3, 3.4 × 10−2 and 3.4 × 10−3 GPa−1, the most compressible direction being perpendicular to the long axis of a discrete hexadecameric water cluster, (D2O)16. At high pressure we observed two different phase transitions. First, warming of MgSO4·11D2O at 545 MPa resulted in a change in the diffraction pattern at 275 K consistent with partial (peritectic) melting; quasielastic neutron spectra collected simultaneously evince the onset of the reorientational motion of D2O molecules with characteristic time-scales of 20–30 ps, longer than those found in bulk liquid water at the same temperature and commensurate with the lifetime of solvent-separated ion pairs in aqueous MgSO4. Second, at ∼ 0.9 GPa, 240 K, MgSO4·11D2O decomposed into high-pressure water ice phase VI and MgSO4·9D2O, a recently discovered phase that has hitherto only been formed at ambient pressure by quenching small droplets of MgSO4(aq) in liquid nitrogen. The fate of the high-pressure enneahydrate on further compression and warming is not clear from the neutron diffraction data, but its occurrence

  12. High pressure neon arc lamp

    Science.gov (United States)

    Sze, Robert C.; Bigio, Irving J.

    2003-07-15

    A high pressure neon arc lamp and method of using the same for photodynamic therapies is provided. The high pressure neon arc lamp includes a housing that encloses a quantity of neon gas pressurized to about 500 Torr to about 22,000 Torr. At each end of the housing the lamp is connected by electrodes and wires to a pulse generator. The pulse generator generates an initial pulse voltage to breakdown the impedance of the neon gas. Then the pulse generator delivers a current through the neon gas to create an electrical arc that emits light having wavelengths from about 620 nanometers to about 645 nanometers. A method for activating a photosensitizer is provided. Initially, a photosensitizer is administered to a patient and allowed time to be absorbed into target cells. Then the high pressure neon arc lamp is used to illuminate the target cells with red light having wavelengths from about 620 nanometers to about 645 nanometers. The red light activates the photosensitizers to start a chain reaction that may involve oxygen free radicals to destroy the target cells. In this manner, a high pressure neon arc lamp that is inexpensive and efficiently generates red light useful in photodynamic therapy is provided.

  13. Ergot alkaloids in rye flour determined by solid-phase cation-exchange and high-pressure liquid chromatography with fluorescence detection

    DEFF Research Database (Denmark)

    Storm, Ida Marie Lindhardt Drejer; Rasmussen, Peter Have; Strobel, B.W.

    2008-01-01

    Ergot alkaloids are mycotoxins that are undesirable contaminants of cereal products, particularly rye. A method was developed employing clean-up by cation-exchange solid-phase extraction, separation by high-performance liquid chromatography under alkaline conditions and fluorescence detection....... It is capable of separating and quantifying both C8-isomers of ergocornine, alpha-ergocryptine, ergocristine, ergonovine, and ergotamine. The average recovery was 61% +/- 10% with limits of detection from 0.2 to 1.1 mu g kg(-1). Twenty-four unknown rye flour samples from Danish mills contained on average 46 mu...... g kg(-1) with a maximum content of 234 mu g kg(-1). The most common ergot alkaloids were ergotamine and alpha-ergocryptine including their C8-isomers. A total of 54% of the ergot alkaloids were detected as C(8)-S isomers....

  14. Evidence of the existence of the high-density and low-density phases in deeply-cooled confined heavy water under high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhe; Chen, Sow-Hsin, E-mail: sowhsin@mit.edu [Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Liu, Kao-Hsiang [Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan (China); Harriger, Leland; Leão, Juscelino B. [National Institute of Standards and Technology Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States)

    2014-07-07

    The average density of D{sub 2}O confined in a nanoporous silica matrix (MCM-41-S) is studied with neutron scattering. We find that below ∼210 K, the pressure-temperature plane of the system can be divided into two regions. The average density of the confined D{sub 2}O in the higher-pressure region is about 16% larger than that in the lower-pressure region. These two regions could represent the so-called “low-density liquid” and “high-density liquid” phases. The dividing line of these two regions, which could represent the associated 1st order liquid-liquid transition line, is also determined.

  15. Magnetic and Superconducting Materials at High Pressures

    Energy Technology Data Exchange (ETDEWEB)

    Struzhkin, Viktor V. [Carnegie Inst. of Washington, Washington, DC (United States)

    2015-03-24

    The work concentrates on few important tasks in enabling techniques for search of superconducting compressed hydrogen compounds and pure hydrogen, investigation of mechanisms of high-Tc superconductivity, and exploring new superconducting materials. Along that route we performed several challenging tasks, including discovery of new forms of polyhydrides of alkali metal Na at very high pressures. These experiments help us to establish the experimental environment that will provide important information on the high-pressure properties of hydrogen-rich compounds. Our recent progress in RIXS measurements opens a whole field of strongly correlated 3d materials. We have developed a systematic approach to measure major electronic parameters, like Hubbard energy U, and charge transfer energy Δ, as function of pressure. This technique will enable also RIXS studies of magnetic excitations in iridates and other 5d materials at the L edge, which attract a lot of interest recently. We have developed new magnetic sensing technique based on optically detected magnetic resonance from NV centers in diamond. The technique can be applied to study superconductivity in high-TC materials, to search for magnetic transitions in strongly correlated and itinerant magnetic materials under pressure. Summary of Project Activities; development of high-pressure experimentation platform for exploration of new potential superconductors, metal polyhydrides (including newly discovered alkali metal polyhydrides), and already known superconductors at the limit of static high-pressure techniques; investigation of special classes of superconducting compounds (high-Tc superconductors, new superconducting materials), that may provide new fundamental knowledge and may prove important for application as high-temperature/high-critical parameter superconductors; investigation of the pressure dependence of superconductivity and magnetic/phase transformations in 3d transition metal compounds, including

  16. High pressure studies of potassium perchlorate

    Science.gov (United States)

    Pravica, Michael; Wang, Yonggang; Sneed, Daniel; Reiser, Sharissa; White, Melanie

    2016-09-01

    Two experiments are reported on KClO4 at extreme conditions. A static high pressure Raman study was first conducted to 18.9 GPa. Evidence for at least two new phases was observed: one between 2.4 and 7.7 GPa (possibly sluggish), and the second near 11.7 GPa. Then, the X-ray induced decomposition rate of potassium perchlorate (KClO4 → hν KCl + 2O2) was studied up to 15.2 GPa. The time-dependent growth of KCl and O2 was monitored. The decomposition rate slowed at higher pressures. We present the first direct evidence for O2 crystallization at higher pressures, demonstrating that O2 molecules aggregate at high pressure.

  17. Metallicity of boron carbides at high pressure

    Science.gov (United States)

    Dekura, Haruhiko; Shirai, Koun; Yanase, Akira

    2010-03-01

    Electronic structure of semiconducting boron carbide at high pressure has been theoretically investigated, because of interests in the positive pressure dependence of resistivity, in the gap closure, and in the phase transition. The most simplest form B12(CCC) is assumed. Under assumptions of hydrostatic pressure and neglecting finite-temperature effects, boron carbide is quite stable at high pressure. The crystal of boron carbide is stable at least until a pressure higher than previous experiments showed. The gap closure occurs only after p=600 GPa on the assumption of the original crystal symmetry. In the low pressure regime, the pressure dependence of the energy gap almost diminishes, which is an exceptional case for semiconductors, which could be one of reasons for the positive pressure dependence of resistivity. A monotonous increase in the apex angle of rhombohedron suggests that the covalent bond continues to increase. The C chain inserted in the main diagonal of rhombohedral structure is the chief reason of this stability.

  18. Three-Dimensional Unsteady Simulation of a Modern High Pressure Turbine Stage Using Phase Lag Periodicity: Analysis of Flow and Heat Transfer

    Science.gov (United States)

    Shyam, Vikram; Ameri, Ali; Luk, Daniel F.; Chen, Jen-Ping

    2010-01-01

    Unsteady three-dimensional RANS simulations have been performed on a highly loaded transonic turbine stage and results are compared to steady calculations as well as experiment. A low Reynolds number k- turbulence model is employed to provide closure for the RANS system. A phase-lag boundary condition is used in the periodic direction. This allows the unsteady simulation to be performed by using only one blade from each of the two rows. The objective of this paper is to study the effect of unsteadiness on rotor heat transfer and to glean any insight into unsteady flow physics. The role of the stator wake passing on the pressure distribution at the leading edge is also studied. The simulated heat transfer and pressure results agreed favorably with experiment. The time-averaged heat transfer predicted by the unsteady simulation is higher than the heat transfer predicted by the steady simulation everywhere except at the leading edge. The shock structure formed due to stator-rotor interaction was analyzed. Heat transfer and pressure at the hub and casing were also studied. Thermal segregation was observed that leads to the heat transfer patterns predicted by steady and unsteady simulations to be different.

  19. Structural behaviour of niobium oxynitride under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Bharat Bhooshan, E-mail: bbs86phy@gmail.com; Poswal, H. K., E-mail: bbs86phy@gmail.com; Pandey, K. K., E-mail: bbs86phy@gmail.com; Sharma, Surinder M., E-mail: bbs86phy@gmail.com [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Center, Mumbai-400085 (India); Yakhmi, J. V. [Homi Bhabha National Institute, Mumbai - 400094 (India); Ohashi, Y.; Kikkawa, S. [Faculty of Engineering, Hokkaido University, N13W8, Sapporo 080-8628 (Japan)

    2014-04-24

    High pressure investigation of niobium oxynitrides (NbN{sub 0.98}O{sub 0.02}) employing synchrotron based angle dispersive x-ray diffraction experiments was carried out in very fine pressure steps using membrane driven diamond anvil cell. Ambient cubic phase was found to be stable up to ∼18 GPa. At further high pressure cubic phase showed rhombohedral distortion.

  20. High Pressure - High Temperature Polymorphism in Ta: Resolving an Ongoing Experimental Controversy

    Energy Technology Data Exchange (ETDEWEB)

    Burkovsky, L; Chen, S P; Preston, D L; Belonoshko, A B; Rosengren, A; Mikhaylushkin, A S; Simak, S I; Moriarty, J A

    2010-04-07

    Phase diagrams of refractory metals remain essentially unknown. Moreover, there is an ongoing controversy over the high pressure (P) melting temperatures of these metals: results of diamond anvil cell (DAC) and shock wave experiments differ by at least a factor of two. From an extensive ab initio study on tantalum we discovered that the body-centered cubic phase, its physical phase at ambient conditions, transforms to another solid phase, possibly hexagonal omega phase, at high temperature (T). Hence the sample motion observed in DAC experiments is not due to melting but internal stresses accompanying a solid-solid transformation, as explained in more detail in our work. In view of our results on tantalum and previous work on molybdenum, as well as other published data, it is highly plausible that high-PT polymorphism is a general feature of Groups V and VI refractory metals.

  1. High-pressure creep tests

    Science.gov (United States)

    Bhattacharyya, S.; Lamoureux, J.; Hales, C.

    1986-01-01

    The automotive Stirling engine, presently being developed by the U.S. Department of Energy and NASA, uses high-pressure hydrogen as a working fluid; its long-term effects on the properties of alloys are relatively unknown. Hence, creep-rupture testing of wrought and cast high-temperature alloys in high-pressure hydrogen is an essential part of the research supporting the development of the Stirling cycle engine. Attention is given to the design, development, and operation of a 20 MPa hydrogen high-temperature multispecimen creep-rupture possessing high sensitivity. This pressure vessel allows for the simultaneous yet independent testing of six specimens. The results from one alloy, XF-818, are presented to illustrate how reported results are derived from the raw test data.

  2. Research on Ultrasonic Flexible Phased Array Technology for Circumferential Testing of Ultra-high Pressure Crystal Kettle%超高压水晶釜周向检测超声柔性相控阵技术研究

    Institute of Scientific and Technical Information of China (English)

    钟海见; 郭伟灿; 凌张伟

    2016-01-01

    针对内外径之比通常小于0.6的超高压水晶釜超声检测技术,常规的周向超声检测技术存在灵敏度低、缺陷定位困难等技术难点,同时国内外还没有相应的检测标准和成熟的检测工艺。相对于常规超声技术,相控阵技术可以在不更换探头的情况下,实现整个检测区域多角度、多方向扫查和动态聚焦检测,并结合实时成像技术,直观地显示缺陷的位置、分布、尺寸等信息。在试验研究的基础上,提出超高压水晶釜周向超声柔性相控阵检测技术,提出的柔性探头可以良好匹配超高压水晶釜圆柱表面,根据曲面形状设计聚焦法则,可以有效解决超高压水晶釜周向超声检测的技术难题。试验结果表明,柔性相控阵技术对超高压水晶釜的表面和内部缺陷均具有较高的检测精度和可靠性。%For the ultra-high pressure crystal kettle with the ratio of inner radius to outer radius less than 0.6,the conventional circumferential ultrasonic testing could not receive satisfied performance,because of the low sensitivity,locating defects difficultly.Comparing to conventional ultrasonic testing,ultrasonic phased array technology could realized the multi-angle,multi-direction scanning and dynamic focusing de-tection in the entire detecting region without replacement of probe and can visually display the location, distribution,size of defects utilizing the real time imaging technology.Based on the experimental study,the circumferential ultrasonic phased array technique is proposed for ultra-high pressure crystal kettle.A flexi-ble probe is designed which can be good match to the surface of ultra-high pressure crystal kettle.The fo-cal law is designed based on the curved shape and can effective excite the probe.The experimental result show that the flexible phased array technology proposed in this paper has high detection precision and re-liability for the detection of

  3. High pressure rinsing system comparison

    Energy Technology Data Exchange (ETDEWEB)

    D. Sertore; M. Fusetti; P. Michelato; Carlo Pagani; Toshiyasu Higo; Jin-Seok Hong; K. Saito; G. Ciovati; T. Rothgeb

    2007-06-01

    High pressure rinsing (HPR) is a key process for the surface preparation of high field superconducting cavities. A portable apparatus for the water jet characterization, based on the transferred momentum between the water jet and a load cell, has been used in different laboratories. This apparatus allows to collected quantitative parameters that characterize the HPR water jet. In this paper, we present a quantitative comparison of the different water jet produced by various nozzles routinely used in different laboratories for the HPR process

  4. High pressure rinsing parameters measurements

    Energy Technology Data Exchange (ETDEWEB)

    Cavaliere, E. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy); Fusetti, M. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy); Michelato, P. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy); Pagani, C. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy)]. E-mail: carlo.pagani@mi.infn.it; Pierini, P. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy); Paulon, R. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy); Sertore, D. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy)

    2006-07-15

    High pressure rinsing with ultra pure water jet is an essential step in the high field superconducting cavity production process. In this paper, we illustrate the experimental characterization of a HPR system, in terms of specific power and energy deposition on the cavity surfaces and on the damage threshold for niobium. These measurements are used to tentatively derive general rules for the optimization of the free process parameters (nozzle geometry, speeds and water pressure)

  5. High-pressure investigations of Earth's interior

    Science.gov (United States)

    Jackson, Jennifer

    2007-03-01

    In the first half of the talk, the electronic structure of iron in ferromagnesium silicate perovskite will be discussed. Knowledge of iron valences and spin states in silicate perovskite is relevant to our understanding of the physical and chemical properties of Earth's lower mantle such as transport properties, mechanical behavior, and element partitioning. In this study, we have measured the electronic structure of the iron component of an aluminous Fe-bearing silicate perovskite sample, (Mg0.88Fe0.09)(Si0.94Al0.10)O3, close to a pyrolite composition, using synchrotron M"ossbauer spectroscopy (SMS) and laser heated diamond anvil cells at high-pressure and temperatures at beamline 3-ID of the Advanced Photon Source. Evaluation of the spectra provided the isomer shift and the quadrupole splitting of the iron component in silicate perovskite, which gives information on valence and spin states under lower mantle conditions. In the second half of the talk, experiments on the melting curve of iron at high-pressures will be presented. Seismological observations indicate that Earth's iron-dominated core consists of a solid inner region surrounded by a liquid outer core. Previously, melting studies of iron metal at high-pressures and temperatures were performed by shock-compression, resistive- and laser-heating in diamond anvil cells using visual observations or synchrotron x-ray diffraction and theoretical methods. However, the melting curve of iron is still controversial. Here, we will present a new method of detecting the solid-liquid phase boundary of iron at high-pressure using ^57Fe SMS. The characteristic SMS time signature is observed by fast detectors and vanishes suddenly when melting occurs. This process is described by the Lamb-M"ossbauer factor f = exp(-k^2), where k is the wave number of the resonant x-rays and is the mean-square displacement of the iron atoms.

  6. High pressure gas vessels for neutron scattering experiments

    CERN Document Server

    Done, R; Evans, B E; Bowden, Z A

    2010-01-01

    The combination of high pressure techniques with neutron scattering proves to be a powerful tool for studying the phase transitions and physical properties of solids in terms of inter-atomic distances. In our report we are going to review a high pressure technique based on a gas medium compression. This technique covers the pressure range up to ~0.7GPa (in special cases 1.4GPa) and typically uses compressed helium gas as the pressure medium. We are going to look briefly at scientific areas where high pressure gas vessels are intensively used in neutron scattering experiments. After that we are going to describe the current situation in high pressure gas technology; specifically looking at materials of construction, designs of seals and pressure vessels and the equipment used for generating high pressure gas.

  7. High Pressure Hydrogen from First Principles

    Science.gov (United States)

    Morales, M. A.

    2014-12-01

    Typical approximations employed in first-principles simulations of high-pressure hydrogen involve the neglect of nuclear quantum effects (NQE) and the approximate treatment of electronic exchange and correlation, typically through a density functional theory (DFT) formulation. In this talk I'll present a detailed analysis of the influence of these approximations on the phase diagram of high-pressure hydrogen, with the goal of identifying the predictive capabilities of current methods and, at the same time, making accurate predictions in this important regime. We use a path integral formulation combined with density functional theory, which allows us to incorporate NQEs in a direct and controllable way. In addition, we use state-of-the-art quantum Monte Carlo calculations to benchmark the accuracy of more approximate mean-field electronic structure calculations based on DFT, and we use GW and hybrid DFT to calculate the optical properties of the solid and liquid phases near metallization. We present accurate predictions of the metal-insulator transition on the solid, including structural and optical properties of the molecular phase. This work was supported by the U.S. Department of Energy at the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and by LDRD Grant No. 13-LW-004.

  8. High-pressure investigations of lanthanoid oxoarsenates. I. Single crystals of scheelite-type Ln[AsO{sub 4}] phases with Ln = La-Nd from monazite-type precursors

    Energy Technology Data Exchange (ETDEWEB)

    Metzger, Sebastian J.; Ledderboge, Florian; Schleid, Thomas [Stuttgart Univ. (Germany). Inst. fuer Anorganische Chemie; Heymann, Gunter; Huppertz, Hubert [Innsbruck Univ. (Austria). Inst. fuer Allgemeine, Anorganische und Theoretische Chemie

    2016-08-01

    Transparent single crystals of the scheelite-type Ln[AsO{sub 4}] phases with Ln = La-Nd are obtained by the pressure-induced monazite-to-scheelite type phase transition in a Walker-type module under high-pressure and high-temperature conditions of 11 GPa at 1100-1300 C. Coinciding with this transition, there is an increase in density and a reduction in molar volume of about 4.5 % for the scheelite-type phases (tetragonal, I4{sub 1}/a) for La[AsO{sub 4}] (a = 516.92(4), c = 1186.1(9) pm), Ce[AsO{sub 4}] (a = 514.60(1), c = 1175.44(2) pm), Pr[AsO{sub 4}] (a = 512.63(4), c = 1168.25(9) pm), and Nd[AsO{sub 4}] (a = 510.46(4), c = 1160.32(11) pm) as compared to the well-known monazite-type phases (monoclinic, P2{sub 1}/n). Surprisingly enough, the scheelite-type oxoarsenates(V) exhibit a lower coordination number for the Ln{sup 3+} cations (CN = 8 versus CN = 8 + 1), whereas the isolated tetrahedral [AsO{sub 4}]{sup 3-} anions (d(As-O) = 168.9-169.3 pm for the scheelites as compared to d(As-O) = 167.1-169.9 pm for the monazites) remain almost unchanged. So the densification must occur because of the loss of two edge-connections of the involved [LnO{sub 8+1}]{sup 15-} polyhedra with the [AsO{sub 4}]{sup 3-} tetrahedra in the monazite- resulting in exclusively vertex connected [LnO{sub 8}]{sup 13-} and [AsO{sub 4}]{sup 3-} units in the scheelite-type structure.

  9. Is sodium a superconductor under high pressure?

    Science.gov (United States)

    Tutchton, Roxanne; Chen, Xiaojia; Wu, Zhigang

    2017-01-07

    Superconductivity has been predicted or measured for most alkali metals under high pressure, but the computed critical temperature (Tc) of sodium (Na) at the face-centered cubic (fcc) phase is vanishingly low. Here we report a thorough, first-principles investigation of superconductivity in Na under pressures up to 260 GPa, where the metal-to-insulator transition occurs. Linear-response calculations and density functional perturbation theory were employed to evaluate phonon distributions and the electron-phonon coupling for bcc, fcc, cI16, and tI19 Na. Our results indicate that the maximum electron-phonon coupling parameter, λ, is 0.5 for the cI16 phase, corresponding to a theoretical peak in the critical temperature at Tc≈1.2 K. When pressure decreases or increases from 130 GPa, Tc drops quickly. This is mainly due to the lack of p-d hybridization in Na even at 260 GPa. Since current methods based on the Eliashberg and McMillian formalisms tend to overestimate the Tc (especially the peak values) of alkali metals, we conclude that under high pressure-before the metal-to-insulator transition at 260 GPa-superconductivity in Na is very weak, if it is measurable at all.

  10. Strain engineered pyrochlore at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Rittman, Dylan R.; Turner, Katlyn M.; Park, Sulgiye; Fuentes, Antonio F.; Park, Changyong; Ewing, Rodney C.; Mao, Wendy L.

    2017-05-22

    Strain engineering is a promising method for next-generation materials processing techniques. Here, we use mechanical milling and annealing followed by compression in diamond anvil cell to tailor the intrinsic and extrinsic strain in pyrochlore, Dy2Ti2O7 and Dy2Zr2O7. Raman spectroscopy, X-ray pair distribution function analysis, and X-ray diffraction were used to characterize atomic order over short-, medium-, and long-range spatial scales, respectively, under ambient conditions. Raman spectroscopy and X-ray diffraction were further employed to interrogate the material in situ at high pressure. High-pressure behavior is found to depend on the species and concentration of defects in the sample at ambient conditions. Overall, we show that defects can be engineered to lower the phase transformation onset pressure by ~50% in the ordered pyrochlore Dy2Zr2O7, and lower the phase transformation completion pressure by ~20% in the disordered pyrochlore Dy2Zr2O7. These improvements are achieved without significantly sacrificing mechanical integrity, as characterized by bulk modulus.

  11. High-pressure structural properties of tetramethylsilane

    Science.gov (United States)

    Zhen-Xing, Qin; Xiao-Jia, Chen

    2016-02-01

    High-pressure structural properties of tetramethylsilane are investigated by synchrotron powder x-ray diffraction at pressures up to 31.1 GPa and room temperature. A phase with the space group of Pnma is found to appear at 4.2 GPa. Upon compression, the compound transforms to two following phases: the phase with space groups of P21/c at 9.9 GPa and the phase with P2/m at 18.2 GPa successively via a transitional phase. The unique structural character of P21/c supports the phase stability of tetramethylsilane without possible decomposition upon heavy compression. The appearance of the P2/m phase suggests the possible realization of metallization for this material at higher pressure. Project supported by the Cultivation Fund of the Key Scientific and Technical Innovation Project from Ministry of Education of China (Grant No. 708070), the Fundamental Research Funds for the Central Universities, South China University of Technology (Grant No. 2014ZZ0069), the National Natural Science Foundation of China (Grant No. 51502189), and the Doctoral Project of Taiyuan University of Science and Technology, China (Grant No. 20132010).

  12. High pressure processing of meat

    DEFF Research Database (Denmark)

    Grossi, Alberto; Christensen, Mette; Ertbjerg, Per

    in the myofibrillar protein pattern and HP-induced change in activity of cathepsin B and L were investigated. Results: In this study we showed that HP treatment of pork meat emulsion, ranging from 0.1 to 800 MPa, induced protein gel formation as shown by the increased Young’s modulus (Fig.1). Analysis of SDS...... the rheological properties of pork meat batters by inducing formation of protein gels. HP induced protein gels are suggested to be formed by high molecular weight myofibrillar protein aggregates and by peptides formed by lysosomal enzyme-induced cleavage of myofibrillar proteins. Perspectives: The data presented......Abstract Background: The research of high pressure (HP) processing of meat based foods needs to address how pressure affects protein interactions, aggregation and/or gelation. The understanding of the gel forming properties of myofibrillar components is fundamental for the development of muscle...

  13. Steam Oxidation at High Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Holcomb, Gordon R. [NETL; Carney, Casey [URS

    2013-07-19

    A first high pressure test was completed: 293 hr at 267 bar and 670{degrees}C; A parallel 1 bar test was done for comparison; Mass gains were higher for all alloys at 267 bar than at 1 bar; Longer term exposures, over a range of temperatures and pressures, are planned to provide information as to the commercial implications of pressure effects; The planned tests are at a higher combination of temperatures and pressures than in the existing literature. A comparison was made with longer-term literature data: The short term exposures are largely consistent with the longer-term corrosion literature; Ferritic steels--no consistent pressure effect; Austenitic steels--fine grain alloys less able to maintain protective chromia scale as pressure increases; Ni-base alloys--more mass gains above 105 bar than below. Not based on many data points.

  14. Phase equilibrium at high pressure of heavy oil fraction in propane and n-butane; Equilibrio de fases em alta pressao de fracoes pesadas do petroleo em propano e n-butano

    Energy Technology Data Exchange (ETDEWEB)

    Canziani, Daniel B.; Ndiaye, Papa M. [Universidade Federal do Parana (UFPR), Curitiba, PR (Brazil); Oliveira, Jose V. de; Corazza, Marcos L. [Universidade Regional Integrada, Erechim, RS (Brazil)

    2008-07-01

    One of the biggest challenge of the oil industry is the preparation and adequacy of existing refineries for processing of heavy oil in large quantities. Specifically aims of this work is to measure phase equilibria date at high-pressure with systems involving GOP (Heavy Gasoil), RAT (Atmospheric Residue) and Marlim (crude oil) in n-butane and propane, using the static-synthetic method. The influence of the addition of methanol on the transition pressure is also investigated. With regard to tests made with the use of methanol as a co-solvent, those with higher levels of methanol (5% in mass fraction) had presented transition pressures a little higher than systems with 1% of methanol and systems without methanol. The systems without methanol showed similar pressures. All systems are PT diagrams of the type Lower Critical Solution Temperature (LCST). Among the solvents used the n-butane shown to be the most soluble for all solutes, in particular for the RAT. With the n-butane were observed only liquid-vapour equilibria, and with propane the liquid-liquid, liquid-liquid-vapour and liquid-liquid-fluid equilibria could be observed. The system Propane-5%Methanol-GOP presented liquid-liquid-vapour transitions, indicates be a diagram of the type V (according to the classification of van Konynenburg and Scott). (author)

  15. Magnetic phase separation and strong enhancement of the Néel temperature at high pressures in a new multiferroic Ba3TaFe3Si2O14

    Science.gov (United States)

    Lyubutin, I. S.; Starchikov, S. S.; Gavriliuk, A. G.; Troyan, I. A.; Nikiforova, Yu. A.; Ivanova, A. G.; Chumakov, A. I.; Rüffer, R.

    2017-01-01

    The high-pressure properties of a new multiferroic of the langasite family Ba3TaFe3Si2O14 were investigated in diamond-anvil cells (DAC) in the temperature range of 4.2-295 K by a new method of synchrotron Mössbauer spectroscopy. Strong enhancement of the Néel temperature T N was observed at pressures above 20 GPa associated with the structural transformation. The highest value of T N is about 130 K which is almost five times larger than the value at ambient pressure (about 27 K). It was suggested that the high value of T N appears due to redistribution of Fe ions over 3 f and 2 d tetrahedral sites of the langasite structure. In this case, the short Fe-O distances and favorable Fe-O-Fe bond angles create conditions for strong superexchange interactions between iron ions, and effective two-dimensional (2D) magnetic ordering appears in the ( ab) plane. The separation of the sample into two magnetic phases with different T N values of about 50 and 130 K was revealed, which can be explained by the strong 2D magnetic ordering in the ab plane and 3D ordering involving inter-plane interaction.

  16. A fully automated method for simultaneous determination of aflatoxins and ochratoxin A in dried fruits by pressurized liquid extraction and online solid-phase extraction cleanup coupled to ultra-high-pressure liquid chromatography-tandem mass spectrometry.

    Science.gov (United States)

    Campone, Luca; Piccinelli, Anna Lisa; Celano, Rita; Russo, Mariateresa; Valdés, Alberto; Ibáñez, Clara; Rastrelli, Luca

    2015-04-01

    According to current demands and future perspectives in food safety, this study reports a fast and fully automated analytical method for the simultaneous analysis of the mycotoxins with high toxicity and wide spread, aflatoxins (AFs) and ochratoxin A (OTA) in dried fruits, a high-risk foodstuff. The method is based on pressurized liquid extraction (PLE), with aqueous methanol (30%) at 110 °C, of the slurried dried fruit and online solid-phase extraction (online SPE) cleanup of the PLE extracts with a C18 cartridge. The purified sample was directly analysed by ultra-high-pressure liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) for sensitive and selective determination of AFs and OTA. The proposed analytical procedure was validated for different dried fruits (vine fruit, fig and apricot), providing method detection and quantification limits much lower than the AFs and OTA maximum levels imposed by EU regulation in dried fruit for direct human consumption. Also, recoveries (83-103%) and repeatability (RSD < 8, n = 3) meet the performance criteria required by EU regulation for the determination of the levels of mycotoxins in foodstuffs. The main advantage of the proposed method is full automation of the whole analytical procedure that reduces the time and cost of the analysis, sample manipulation and solvent consumption, enabling high-throughput analysis and highly accurate and precise results.

  17. Volatile compounds in low-acid fermented sausage "espetec" and sliced cooked pork shoulder subjected to high pressure processing. A comparison of dynamic headspace and solid-phase microextraction.

    Science.gov (United States)

    Rivas-Cañedo, Ana; Juez-Ojeda, Cristina; Nuñez, Manuel; Fernández-García, Estrella

    2012-05-01

    Two extraction techniques, dynamic headspace extraction (DHE) and solid-phase microextraction (SPME), were compared to assess the effect of high-pressure treatment (400MPa, 10min, 12°C) on the volatile compounds of low-acid fermented sausage "espetec" and sliced cooked pork shoulder stored at 4°C. DHE was more efficient at extracting low-boiling compounds such as ethanal, 2,3-butanedione and alcohols, while SPME extracted more efficiently a higher number of chemical families, especially fatty acids. The effect of pressurisation on the volatile fraction of "espetec" was better categorized by DHE, whereas SPME was more appropriate for cooked pork shoulder. The volatile fraction of "espetec" changed slightly after pressurisation, mainly showing a decrease in the levels of lipid-derived compounds, like linear alkanes, aldehydes, or 1-alcohols in pressurised samples. The volatile profile of cooked pork shoulder underwent substantial changes during refrigerated storage, mainly due to microbial metabolism, most of these changes being limited by HPP.

  18. Rapid and automated analysis of aflatoxin M1 in milk and dairy products by online solid phase extraction coupled to ultra-high-pressure-liquid-chromatography tandem mass spectrometry.

    Science.gov (United States)

    Campone, Luca; Piccinelli, Anna Lisa; Celano, Rita; Pagano, Imma; Russo, Mariateresa; Rastrelli, Luca

    2016-01-08

    This study reports a fast and automated analytical procedure for the analysis of aflatoxin M1 (AFM1) in milk and dairy products. The method is based on the simultaneous protein precipitation and AFM1 extraction, by salt-induced liquid-liquid extraction (SI-LLE), followed by an online solid-phase extraction (online SPE) coupled to ultra-high-pressure-liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) analysis to the automatic pre-concentration, clean up and sensitive and selective determination of AFM1. The main parameters affecting the extraction efficiency and accuracy of the analytical method were studied in detail. In the optimal conditions, acetonitrile and NaCl were used as extraction/denaturant solvent and salting-out agent in SI-LLE, respectively. After centrifugation, the organic phase (acetonitrile) was diluted with water (1:9 v/v) and purified (1mL) by online C18 cartridge coupled with an UHPLC column. Finally, selected reaction monitoring (SRM) acquisition mode was applied to the detection of AFM1. Validation studies were carried out on different dairy products (whole and skimmed cow milk, yogurt, goat milk, and powder infant formula), providing method quantification limits about 25 times lower than AFM1 maximum levels permitted by EU regulation 1881/2006 in milk and dairy products for direct human consumption. Recoveries (86-102%) and repeatability (RSDdairy products studied. The proposed method improves the performance of AFM1 analysis in milk samples as AFM1 determination is performed with a degree of accuracy higher than the conventional methods. Other advantages are the reduction of sample preparation procedure, time and cost of the analysis, enabling high sample throughput that meet the current concerns of food safety and the public health protection.

  19. Evidence of Tetragonal Nanodomains in the high pressure polymorph

    Energy Technology Data Exchange (ETDEWEB)

    Ehm, L.; Borkowski, L.A.; Parise J.B.; Ghose, S.; Chen, Z.

    2010-12-17

    The pressure induced P4mm {yields} Pm{bar 3}m phase transition in BaTiO{sub 3} perovskite was investigated by x-ray total scattering. The evolution of the structure was analyzed by fitting pair distribution functions over a pressure range from ambient pressure up to 6.85(7) GPa. Evidence for the existence of tetragonal ferroelectric nanodomains at high pressure was found. The average size of the nanodomains in the high-pressure phase decreases with increasing pressure. Extrapolation of the domain size to pressures higher than studied experimentally suggests a disappearance of the ferroelectric domains at about 9.3(5) GPa and a cubic symmetry of BaTiO{sub 3} high-pressure phase.

  20. Proteomic analysis of oil body membrane proteins accompanying the onset of desiccation phase during sunflower seed development.

    Science.gov (United States)

    Thakur, Anita; Bhatla, Satish C

    2015-01-01

    A noteworthy metabolic signature accompanying oil body (OB) biogenesis during oilseed development is associated with the modulation of the oil body membranes proteins. Present work focuses on 2-dimensional polyacrylamide gel electrophoresis (2-D PAGE)-based analysis of the temporal changes in the OB membrane proteins analyzed by LC-MS/MS accompanying the onset of desiccation (20-30 d after anthesis; DAA) in the developing seeds of sunflower (Helianthus annuus L.). Protein spots unique to 20-30 DAA stages were picked up from 2-D gels for identification and the identified proteins were categorized into 7 functional classes. These include proteins involved in energy metabolism, reactive oxygen scavenging, proteolysis and protein turnover, signaling, oleosin and oil body biogenesis-associated proteins, desiccation and cytoskeleton. At 30 DAA stage, exclusive expressions of enzymes belonging to energy metabolism, desiccation and cytoskeleton were evident which indicated an increase in the metabolic and enzymatic activity in the cells at this stage of seed development (seed filling). Increased expression of cruciferina-like protein and dehydrin at 30 DAA stage marks the onset of desiccation. The data has been analyzed and discussed to highlight desiccation stage-associated metabolic events during oilseed development.

  1. High pressure Raman scattering of silicon nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Khachadorian, Sevak; Scheel, Harald; Thomsen, Christian [Institut fuer Festkoerperphysik, Technische Universitaet Berlin, 10623 Berlin (Germany); Papagelis, Konstantinos [Materials Science Department, University of Patras, 26504 Patras (Greece); Colli, Alan [Nokia Research Centre, 21 J J Thomson Avenue, Cambridge CB3 0FA (United Kingdom); Ferrari, Andrea C, E-mail: khachadorian@physik.tu-berlin.de [Department of Engineering, University of Cambridge, Cambridge CB3 0FA (United Kingdom)

    2011-05-13

    We study the high pressure response, up to 8 GPa, of silicon nanowires (SiNWs) with {approx} 15 nm diameter, by Raman spectroscopy. The first order Raman peak shows a superlinear trend, more pronounced compared to bulk Si. Combining transmission electron microscopy and Raman measurements we estimate the SiNWs' bulk modulus and the Grueneisen parameters. We detect an increase of Raman linewidth at {approx} 4 GPa, and assign it to pressure induced activation of a decay process into LO and TA phonons. This pressure is smaller compared to the {approx} 7 GPa reported for bulk Si. We do not observe evidence of phase transitions, such as discontinuities or change in the pressure slopes, in the investigated pressure range.

  2. Photophysics of organic molecules at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell, Dean James

    1978-01-01

    The pressure dependence of emission intensities, energies, and lifetimes of several classes of organic compounds in plastic media were investigated over the range 0-140 kilobars. The fluorescence intensity of 9-anthraldehyde, 9-acetylanthracene, and 9-benzoylanthracene increases remarkably with increasing pressure, accompanied by a large red shift in the emission spectrum. For azulene and several derivatives, the efficiency of fluorescence from both the second and first excited singlet states was pressure dependent as was the relative energy of these states. The rate of internal conversion depended strongly on the energy separating the relevant states. The energy and quantum efficiency of fluorescence for fluorenone in crystalline form and in several polymeric matrices was measured as a function of pressure. The quantum yield, ranged from 0.001 at low pressure to a maximum of about 0.1 at high pressure in paraffinic plastics. Fluorescence quantum yields and phosphorescence quantum yields and lifetimes were measured for pyrazine (P) 2,6-dimethylpyrazine and tetramethylpyrazine (TMP) in PMMA over the pessure range 20-120 kbar. An additional emission, which is attributed to excimer fluorescence, was also observed for these samples and for crystalline pyrazine. The phosphorescence radiative lifetime for P and TMP was about 18 ms.

  3. Phase Transition of γ-Si3N4 Under High Pressure and High Temperature%高温高压下γ-Si3N4的相变

    Institute of Scientific and Technical Information of China (English)

    姚怀; 徐巧玉; 朱广林

    2013-01-01

    为了研究γ-Si3N4在高温高压下的相变,在压力为5.2、5.4及5.7 GPa,温度为1 300~1 450 K,保温时间为15min条件下,以Y2O3、Al2O3和La2O3为烧结助剂,制备了γ-Si3N4烧结体.用X射线衍射和扫描电子显微镜对烧结样品进行了分析和观察.结果表明:γ-Si3N4首先转变为α-Si3N4,再由α-Si3N4转变为β-Si3N4; β-Si3N4烧结体主要由长柱状的晶粒组成,晶粒相互连接,呈交叉分布,显微结构较为均匀,结构致密.拟合了三相相界方程,得到了n γ+α、α、α+β、β-Si3N4相界方程,并讨论了相关的相变机制.%In order to investigate the phase transition of γ-Si3N4 under high pressure and high temperature, γ-Si3N4 was sintered with Y2O3, A12O3 and La2O3 as additives at 5.2, 5.4 and 5.7 GPa and 1300-1450 K for 15min, respectively. The sintered samples were analyzed by X-ray diffraction and scanning electron microscopy. The results show that the γ-Si3N4 powder is firstly transformed into α-Si3N4, and then α-Si3N4 is transformed into β-Si3N4. When the γ-Si3N4 powder was completely transformed into β-Si3N4, the sintered samples were mainly composed of the elongated rod crystals with the interconnected and cross distribution, and had the more uniformity and compact microstructure. The rough boundary equations of γ, γ+α, α,α+β and β could be used to fit the experimental data, respectively. In addition, the related mechanism of phase transformation was also discussed.

  4. The electrical resistance of PuSb under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Link, P. (European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, D76125 Karlsruhe (Germany)); Benedict, U. (European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, D76125 Karlsruhe (Germany)); Wittig, J. (Institut fuer Festkoerperforschung, Forschungszentrum Juelich, D52425 Juelich (Germany)); Wuehl, H. (Institut fuer Experimentelle Kernphysik, Universitaet Karlsruhe, D76128 Karlsruhe (Germany)); Rebizant, J. (European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, D76125 Karlsruhe (Germany)); Spirlet, J.C. (European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, D76125 Karlsruhe (Germany))

    1994-10-01

    A new experimental set-up with a Bridgman-type high pressure cell in a closed containment allows resistance measurements on highly radioactive materials. We present results of high pressure, low temperature studies on PuSb single crystals in the pressure range to 25 GPa and at temperatures between 1.3 K and 300 K. As pressure on PuSb is increased, its Neel temperature and the transition temperature to the ferromagnetic ground state are increased. In the pressure range from 10 to 15 GPa, we observed a strong decrease in the resistance associated with the crystallographic phase transition from the B1 (NaCl) to the B2 (CsCl) structure. The high pressure phase appears to be non-magnetic. ((orig.))

  5. Preparation of a hierarchically porous AlPO4 monolith via an epoxide-mediated sol–gel process accompanied by phase separation

    Directory of Open Access Journals (Sweden)

    Wenyan Li, Yang Zhu, Xingzhong Guo, Kazuki Nakanishi, Kazuyoshi Kanamori and Hui Yang

    2013-01-01

    Full Text Available Monolithic aluminum phosphate (AlPO4 with a macro–mesoporous structure has been successfully prepared via the sol–gel process accompanied by phase separation in the presence of poly(ethylene oxide (PEO. Gelation of the system has been mediated by propylene oxide (PO, while PEO induces a phase separation. The dried gel is amorphous, whereas the crystalline tridymite phase precipitates upon heating above 1000 °C. Heat treatment does not spoil the macroporous morphology of the AlPO4 monoliths. Nitrogen adsorption–desorption measurements revealed that the skeletons of the dried gels possess a mesostructure with a median pore size of about 30 nm and a surface area as high as 120 m2 g−1. Hydrothermal treatment before heat treatment can increase the surface area to 282 m2 g−1.

  6. Preparation of a hierarchically porous AlPO4 monolith via an epoxide-mediated sol-gel process accompanied by phase separation

    Science.gov (United States)

    Li, Wenyan; Zhu, Yang; Guo, Xingzhong; Nakanishi, Kazuki; Kanamori, Kazuyoshi; Yang, Hui

    2013-08-01

    Monolithic aluminum phosphate (AlPO4) with a macro-mesoporous structure has been successfully prepared via the sol-gel process accompanied by phase separation in the presence of poly(ethylene oxide) (PEO). Gelation of the system has been mediated by propylene oxide (PO), while PEO induces a phase separation. The dried gel is amorphous, whereas the crystalline tridymite phase precipitates upon heating above 1000 °C. Heat treatment does not spoil the macroporous morphology of the AlPO4 monoliths. Nitrogen adsorption-desorption measurements revealed that the skeletons of the dried gels possess a mesostructure with a median pore size of about 30 nm and a surface area as high as 120 m2 g-1. Hydrothermal treatment before heat treatment can increase the surface area to 282 m2 g-1.

  7. High Pressure Behavior of FeOOH

    Science.gov (United States)

    Reagan, M. M.; Gleason, A. E.; Mao, W. L.

    2013-12-01

    Understanding the stability and properties of simple hydroxides at high pressures and temperatures offers an important first step toward quantifying more complex hydrogen-bearing compounds relevant to the Earth's interior. We focus on iron-oxy-hydroxides because they may be an important Fe and water bearing component in the deep Earth. Goethite (α-FeOOH) transforms to a high-pressure phase, ɛ-FeOOH, which is isostructural with δ-AlOOH, a material which may transport hydrogen to the core-mantle boundary. Here we present XES spectroscopy data of powder samples of synthesized alpha-FeOOH, beta-FeOOH and gamma-FeOOH monitoring their electronic spin transition. The samples was loaded into a Beryllium gasket, where a 50 micron hole served as the sample chamber with 300 micron culet diamond paired with a beveled 150 micron diamond in a diamond-anvil cell (DAC) without a pressure transmitting medium. Pressure was determined using ruby fluorescence (Mao et al. 1978). Using the incident X-ray energy centered at 11.3 KeV from the Advanced Photon Source, beam line HPCAT 16-ID-D, we measured Fe K-β 13 emission to pressures greater than 73 GPa. For alpha-FeOOH, we saw a clear shift in the main peak to lower energy, and an increasingly diminishing K beta prime peak intensity, indicating the sample was undergoing an electronic spin transition. The K beta prime peak completely disappeared at a pressure greater than 73 GPa. Beta-FeOOH showed no evidence of the beginnings of a spin transition, while gamma- FeOOH underwent an incomplete transition.

  8. Synthetic chemistry with periodic mesostructures at high pressure.

    Science.gov (United States)

    Mandal, Manik; Landskron, Kai

    2013-11-19

    Over the last two decades, researchers have studied extensively the synthesis of mesostructured materials, which could be useful for drug delivery, catalytic cracking of petroleum, or reinforced plastics, among other applications. However, until very recently researchers used only temperature as a thermodynamic variable for synthesis, completely neglecting pressure. In this Account, we show how pressure can affect the synthetic chemistry of periodic mesoporous structures with desirable effects. In its simplest application, pressure can crystallize the pore walls of periodic mesoporous silicas, which are difficult to crystallize otherwise. The motivation for the synthesis of periodic mesoporous silica materials (with pore sizes from 2 to 50 nm) 20 years ago was to replace the microporous zeolites (which have pore sizes of machining, drilling, and polishing. Overall, the results show that periodic mesoporous materials are suitable starting materials for the synthesis of nanoporous high-pressure phases and nanocrystals of high pressure phases. The substantially enhanced hydrothermal stability seen in periodic mesoporous silicas synthesized at high pressure demonstrates that high pressure can be a useful tool to produce porous materials with improved properties. We expect that synthesis using mesostructures at high pressure can be extended to many other materials beyond silicas and carbons. Presumably, this chemistry can also be extended from mesoporous to microporous and macroporous materials.

  9. High-Pressure Lightweight Thrusters

    Science.gov (United States)

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

    2013-01-01

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

  10. A TWO-PHASE FLOW MODEL FOR SIMULATING AIR ENTRAPMENT DURING MOLD FILLING OF HIGH PRESSURE DIE CASTING PROCESS%应用两相流模型模拟压铸充型过程的卷气现象

    Institute of Scientific and Technical Information of China (English)

    李帅君; 熊守美; Mei Li; John Allison

    2009-01-01

    通过对压铸充型过程中卷气缺陷形成机理的分析,认为型腔中空气的流动以及与金属液之间的相互作用是形成卷气现象的主要原因.为了考虑型腔中空气的流动,采用了一种不可压缩两相流数学模型来模拟压铸充型过程的卷气现象.通过计算流体力学中的两个基准算例,较为全面地验证了该模型的准确性和可靠性.在此基础上,设计了专门针对压铸充型过程的高速水模拟实验,通过对可视化实验结果与两相流模拟结果的比较,证实二者吻合较好,说明了该模型能够较好地模拟液体的充填行为和卷入其中的气泡.%The most common defect found in high pressure die casting (HPDC) process is the gas porosity which significantly affects the mechanical properties of the final components. The generation of gas porosity is known mainly due to the air entrapment in the liquid metal during the mold filling stage. Knowing the trapped-air location and amount could allow for a more accurate and objective analysis of casting quality. In the past few decades, extensive efforts have been made to develop simulation codes of casting flow. Most of these codes solve the velocity, pressure and fluid fraction only in the liquid phase with the assumption that the effect of air in the die cavity is negligible. As a matter of fact, the air in the die cavity has significant influence on the filling pattern of the molten metal and the gas porosity distribution of the die casts. Recently, following the development of computational fluid dynamics (CFD), two-phase flow models have drawn continuous attention in the numerical simulation of casting processes, but there are still few models and further studies are needed. In this study, the mechanism of the formation of air entrapment defects in the HPDC process was discussed and it turned out that the air flow in the die cavity as well as the interaction between air and liquid metal resulted in the final air

  11. Investigation of Acrylic Acid at High Pressure using Neutron Diffraction

    DEFF Research Database (Denmark)

    Johnston, Blair F.; Marshall, William G.; Parsons, Simon

    2014-01-01

    This article details the exploration of perdeuterated acrylic acid at high pressure using neutron diffraction. The structural changes that occur in acrylic acid-d4 are followed via diffraction and rationalised using the Pixel method. Acrylic acid undergoes a reconstructive phase transition to a n...

  12. Investigation of Methacrylic Acid at High Pressure Using Neutron Diffraction

    DEFF Research Database (Denmark)

    Marshall, William G.; Urquhart, Andrew; Oswald, Iain D. H.

    2015-01-01

    This article shows that pressure can be a low-intensity route to the synthesis of polymethacrylic acid. The exploration of perdeuterated methacrylic acid at high pressure using neutron diffraction reveals that methacrylic acid exhibits two polymorphic phase transformations at relatively low press...

  13. High pressure and multiferroics materials: a happy marriage

    Science.gov (United States)

    Gilioli, Edmondo; Ehm, Lars

    2014-01-01

    The community of material scientists is strongly committed to the research area of multiferroic materials, both for the understanding of the complex mechanisms supporting the multiferroism and for the fabrication of new compounds, potentially suitable for technological applications. The use of high pressure is a powerful tool in synthesizing new multiferroic, in particular magneto-electric phases, where the pressure stabilization of otherwise unstable perovskite-based structural distortions may lead to promising novel metastable compounds. The in situ investigation of the high-pressure behavior of multiferroic materials has provided insight into the complex interplay between magnetic and electronic properties and the coupling to structural instabilities. PMID:25485138

  14. High pressure and multiferroics materials: a happy marriage.

    Science.gov (United States)

    Gilioli, Edmondo; Ehm, Lars

    2014-11-01

    The community of material scientists is strongly committed to the research area of multiferroic materials, both for the understanding of the complex mechanisms supporting the multiferroism and for the fabrication of new compounds, potentially suitable for technological applications. The use of high pressure is a powerful tool in synthesizing new multiferroic, in particular magneto-electric phases, where the pressure stabilization of otherwise unstable perovskite-based structural distortions may lead to promising novel metastable compounds. The in situ investigation of the high-pressure behavior of multiferroic materials has provided insight into the complex interplay between magnetic and electronic properties and the coupling to structural instabilities.

  15. High pressure and multiferroics materials: a happy marriage

    Directory of Open Access Journals (Sweden)

    Edmondo Gilioli

    2014-11-01

    Full Text Available The community of material scientists is strongly committed to the research area of multiferroic materials, both for the understanding of the complex mechanisms supporting the multiferroism and for the fabrication of new compounds, potentially suitable for technological applications. The use of high pressure is a powerful tool in synthesizing new multiferroic, in particular magneto-electric phases, where the pressure stabilization of otherwise unstable perovskite-based structural distortions may lead to promising novel metastable compounds. The in situ investigation of the high-pressure behavior of multiferroic materials has provided insight into the complex interplay between magnetic and electronic properties and the coupling to structural instabilities.

  16. High pressure effects on fruits and vegetables

    NARCIS (Netherlands)

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

    2016-01-01

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

  17. High pressure effects on fruits and vegetables

    NARCIS (Netherlands)

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

    2016-01-01

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

  18. High-pressure protein crystallography of hen egg-white lysozyme

    Energy Technology Data Exchange (ETDEWEB)

    Yamada, Hiroyuki; Nagae, Takayuki [Nagoya University, Chikusa, Nagoya, Aichi 464-8603 (Japan); Watanabe, Nobuhisa, E-mail: nobuhisa@nagoya-u.jp [Nagoya University, Chikusa, Nagoya, Aichi 464-8603 (Japan); Nagoya University, Chikusa, Nagoya, Aichi 464-8603 (Japan)

    2015-04-01

    The crystal structure of hen egg-white lysozyme (HEWL) was analyzed under pressures of up to 950 MPa. The high pressure modified the conformation of the molecule and induced a novel phase transition in the tetragonal crystal of HEWL. Crystal structures of hen egg-white lysozyme (HEWL) determined under pressures ranging from ambient pressure to 950 MPa are presented. From 0.1 to 710 MPa, the molecular and internal cavity volumes are monotonically compressed. However, from 710 to 890 MPa the internal cavity volume remains almost constant. Moreover, as the pressure increases to 950 MPa, the tetragonal crystal of HEWL undergoes a phase transition from P4{sub 3}2{sub 1}2 to P4{sub 3}. Under high pressure, the crystal structure of the enzyme undergoes several local and global changes accompanied by changes in hydration structure. For example, water molecules penetrate into an internal cavity neighbouring the active site and induce an alternate conformation of one of the catalytic residues, Glu35. These phenomena have not been detected by conventional X-ray crystal structure analysis and might play an important role in the catalytic activity of HEWL.

  19. Symmetrization driven spin transition in ɛ-FeOOH at high pressure

    Science.gov (United States)

    Gleason, A. E.; Quiroga, C. E.; Suzuki, A.; Pentcheva, R.; Mao, W. L.

    2013-10-01

    Structural and electronic spin transitions in high-pressure ε-FeOOH are studied using a combination of high pressure X-ray emission spectroscopy (XES), X-ray diffraction (XRD) and density functional theory (DFT) calculations. Using XES, a high- to low-spin transition in trivalent iron is found in ε-FeOOH on compression between 40 and 60 GPa. This is accompanied by a sudden discontinuity in unit cell volume at 53(±2) GPa, obtained from XRD data collected over the same compression range. These results are consistent with DFT calculations using an on-site Coulomb repulsion term (GGA+U), which predict a spin transition in ε-FeOOH at 64.8 GPa. A second order phase transition from P21nm to Pnnm is predicted from DFT at ∼43 GPa and evidenced in the XRD data from the anisotropic stiffening of the lattice parameters around the spin transition. In addition, the DFT results give evidence that the spin collapse is assisted by symmetrization of hydrogen bonds during the transition from P21nm to Pnnm. As the presence of hydrogen, even in small quantities, can affect phase relations, melting temperature, rheology, and other key properties of the Earth's mantle, our study unveils a connection between water (hydroxyl) content and the spin-transition pressure of Fe3+ in the Earth's mantle.

  20. Crystal structures at high pressures and temperatures

    Science.gov (United States)

    Caldwell, Wendel Alexander

    2000-10-01

    The diamond anvil cell (DAC) is a unique instrument that can generate pressures equivalent to those inside planetary interiors (pressures on the order of 1 million atmospheres) under sustained conditions. When combined with a bright source of collimated x-rays, the DAC can be used to probe the structure of materials in-situ at ultra-high pressures. An understanding of the high-pressure structure of materials is important in determining what types of processes may take place in the Earth at great depths. Motivated by previous studies showing that xenon becomes metallic at pressures above ˜1 megabar (100 GPa), we examined the stable structures and reactivity of xenon at pressures approaching that of the core-mantle boundary in the Earth. Our findings indicate the transformation of xenon from face-centered cubic (fcc) to hexagonal close-packed (hcp) structures is kinetically hindered at room temperature, with the equilibrium fcc--hcp phase boundary at 21 (+/-3) gigapascals, a pressure lower than was previously thought. Additionally, we find no tendency on the part of xenon to form a metal alloy with iron or platinum to at least 100 to 150 gigapascals, making it unlikely that the Earth's core serves as a reservoir for primordial xenon. Measurements of the compressibility of natural (Mg.75,Fe .25)2SiO4 gamma-spinel at pressures of the Earth's transition zone yield a pressure derivative of the bulk modulus K0 ' = 6.3 (+/-0.3). As gamma-spinel is considered to be a dominant mineral phase of the transition-zone of the Earth's mantle (400--670 km depth), the relatively high value of K0' for gamma-spinel may help explain the rapid increase with depth of seismic velocities through the transition zone. The thermodynamics, mechanisms and kinetics of pressure-induced amorphization are not well understood. We report here new studies indicating little or no entropy difference between the crystalline and glassy states of Ca(OH) 2 (portlandite). Additional work on the pressure

  1. Deformation Twinning of a Silver Nanocrystal under High Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Xiaojing; Yang, Wenge; Harder, Ross; Sun, Yugang; Liu, Ming; Chu, Yong S.; Robinson, Ian K.; Mao, Ho-kwang

    2015-11-01

    Within a high-pressure environment, crystal deformation is controlled by complex processes such as dislocation motion, twinning, and phase transitions, which change materials' microscopic morphology and alter their properties. Understanding a crystal's response to external stress provides a unique opportunity for rational tailoring of its functionalities. It is very challenging to track the strain evolution and physical deformation from a single nanoscale crystal under high-pressure stress. Here, we report an in situ three-dimensional mapping of morphology and strain evolutions in a single-crystal silver nanocube within a high-pressure environment using the Bragg Coherent Diffractive Imaging (CDI) method. We observed a continuous lattice distortion, followed by a deformation twining process at a constant pressure. The ability to visualize stress-introduced deformation of nanocrystals with high spatial resolution and prominent strain sensitivity provides an important route for interpreting and engineering novel properties of nanomaterials.

  2. High-Pressure Design of Advanced BN-Based Materials

    Directory of Open Access Journals (Sweden)

    Oleksandr O. Kurakevych

    2016-10-01

    Full Text Available The aim of the present review is to highlight the state of the art in high-pressure design of new advanced materials based on boron nitride. Recent experimental achievements on the governing phase transformation, nanostructuring and chemical synthesis in the systems containing boron nitride at high pressures and high temperatures are presented. All these developments allowed discovering new materials, e.g., ultrahard nanocrystalline cubic boron nitride (nano-cBN with hardness comparable to diamond, and superhard boron subnitride B13N2. Thermodynamic and kinetic aspects of high-pressure synthesis are described based on the data obtained by in situ and ex situ methods. Mechanical and thermal properties (hardness, thermoelastic equations of state, etc. are discussed. New synthetic perspectives, combining both soft chemistry and extreme pressure–temperature conditions are considered.

  3. High-pressure behavior of superconducting boron-doped diamond

    Science.gov (United States)

    Abdel-Hafiez, Mahmoud; Kumar, Dinesh; Thiyagarajan, R.; Zhang, Q.; Howie, R. T.; Sethupathi, K.; Volkova, O.; Vasiliev, A.; Yang, W.; Mao, H. K.; Rao, M. S. Ramachandra

    2017-05-01

    This work investigates the high-pressure structure of freestanding superconducting (Tc=4.3 K) boron-doped diamond (BDD) and how it affects the electronic and vibrational properties using Raman spectroscopy and x-ray diffraction in the 0-30 GPa range. High-pressure Raman scattering experiments revealed an abrupt change in the linear pressure coefficients, and the grain boundary components undergo an irreversible phase change at 14 GPa. We show that the blueshift in the pressure-dependent vibrational modes correlates with the negative pressure coefficient of Tc in BDD. The analysis of x-ray diffraction data determines the equation of state of the BDD film, revealing a high bulk modulus of B0=510 ±28 GPa. The comparative analysis of high-pressure data clarified that the s p2 carbons in the grain boundaries transform into hexagonal diamond.

  4. High-Pressure Design of Advanced BN-Based Materials.

    Science.gov (United States)

    Kurakevych, Oleksandr O; Solozhenko, Vladimir L

    2016-10-20

    The aim of the present review is to highlight the state of the art in high-pressure design of new advanced materials based on boron nitride. Recent experimental achievements on the governing phase transformation, nanostructuring and chemical synthesis in the systems containing boron nitride at high pressures and high temperatures are presented. All these developments allowed discovering new materials, e.g., ultrahard nanocrystalline cubic boron nitride (nano-cBN) with hardness comparable to diamond, and superhard boron subnitride B13N₂. Thermodynamic and kinetic aspects of high-pressure synthesis are described based on the data obtained by in situ and ex situ methods. Mechanical and thermal properties (hardness, thermoelastic equations of state, etc.) are discussed. New synthetic perspectives, combining both soft chemistry and extreme pressure-temperature conditions are considered.

  5. Neutron diffraction study of structural transformations in ternary systems of HgSe sub 1 sub - sub x S sub x mercury chalcogenides at high pressure

    CERN Document Server

    Voronin, V I; Berger, I F; Glazkov, V P; Kozlenko, D P; Savenko, B N; Tikhomirov, S V

    2001-01-01

    The structure of the ternary systems of the HgSe sub 1 sub - sub x S sub x mercury chalcogenides is studied at high pressures up to 35 kbar. It is established that by increase in the pressure in the HgSe sub 1 sub - sub x S sub x there takes place the transition from the sphalerite type cubic structure to the cinnabar type hexagonal structure, which is accompanied by the jump-like change in the elementary cell volume and interatomic distances. The parameters of the elementary cell and positional parameters of the Hg and Se/S for the hexagonal phase of high pressure are determined. The existence of the two-phase state in the area of the phase transformation is determined

  6. A transcription-dependent increase in miniature EPSC frequency accompanies late-phase plasticity in cultured hippocampal neurons

    Directory of Open Access Journals (Sweden)

    Hofmann Frank

    2009-09-01

    Full Text Available Abstract Background The magnitude and longevity of synaptic activity-induced changes in synaptic efficacy is quantified by measuring evoked responses whose potentiation requires gene transcription to persist for more than 2-3 hours. While miniature EPSCs (mEPSCs are also increased in amplitude and/or frequency during long-term potentiation (LTP, it is not known how long such changes persist or whether gene transcription is required. Results We use whole-cell patch clamp recordings from dissociated hippocampal cultures to characterise for the first time the persistence and transcription dependency of mEPSC upregulation during synaptic potentiation. The persistence of recurrent action potential bursting in these cultures is transcription-, translation- and NMDA receptor-dependent thus providing an accessible model for long-lasting plasticity. Blockade of GABAA-receptors with bicuculline for 15 minutes induced action potential bursting in all neurons and was maintained in 50-60% of neurons for more than 6 hours. Throughout this period, the frequency but neither the amplitude of mEPSCs nor whole-cell AMPA currents was markedly increased. The transcription blocker actinomycin D abrogated, within 2 hours of burst induction, both action potential bursting and the increase in mEPSCs. Reversible blockade of action potentials during, but not after this 2 hour transcription period suppressed the increase in mEPSC frequency and the recovery of burst activity at a time point 6 hours after induction. Conclusion These results indicate that increased mEPSC frequency persists well beyond the 2 hour transcription-independent phase of plasticity in this model. This long-lasting mEPSC upregulation is transcription-dependent and requires ongoing action potential activity during the initial 2 hour period but not thereafter. Thus mEPSC upregulation may underlie the long term, transcription-dependent persistence of action potential bursting. This provides mechanistic

  7. High-pressure Raman study of Terephthalonitrile

    Science.gov (United States)

    Li, DongFei; Zhang, KeWei; Song, MingXing; Zhai, NaiCui; Sun, ChengLin; Li, HaiBo

    2017-02-01

    The in situ high-pressure Raman spectra of Terephthalonitrile (TPN) have been investigated from ambient to 12.6 GPa at room temperature. All the fundamental vibrational modes of TPN at ambient were assigned based on the first-principle calculations. A detailed Raman spectroscopy analysis revealed that TPN underwent a phase transition at 5.3 GPa. The frequencies of the TPN Raman peaks increase with increasing the pressure which can be attributed to the reduction in the interatomic distances and the escalation of effective force constants. The intensity of the C-C-C ring-out-plane deformation mode increases gradually as the frequency remains almost constant during the compression which can be explained by the existence of π-π interactions in TPN molecules. Additionally, the pressure-induced structural changes of TPN on the Fermi resonance between the C ≡ N out-of-plane vibration mode and the C - CN out-of-plane vibration mode have been analyzed.

  8. Structures of xenon oxides at high pressures

    Science.gov (United States)

    Worth, Nicholas; Pickard, Chris; Needs, Richard; Dewaele, Agnes; Loubeyre, Paul; Mezouar, Mohamed

    2014-03-01

    For many years, it was believed that noble gases such as xenon were entirely inert. It was only in 1962 that Bartlett first synthesized a compound of xenon. Since then, a number of other xenon compounds, including oxides, have been synthesized. Xenon oxides are unstable under ambient conditions but have been predicted to stabilize under high pressure. Here we present the results of a combined theoretical and experimental study of xenon oxides at pressures of 80-100 GPa. We have synthesized new xenon oxides at these pressures and they have been characterized with X-ray diffraction and Raman spectroscopy. Calculations were performed with a density-functional theory framework. We have used the ab-initio random structure searching (AIRSS) method together with a data-mining technique to determine the stable compounds in the xenon-oxygen system in this pressure range. We have calculated structural and optical properties of these phases, and a good match between theoretical and experimental results has been obtained. Funding for computational research provided by the engineering and physical sciences research council (EPSRC; UK). Computing resources provided by Cambridge HPC and HECToR. X-ray diffraction experiments performed at ESRF.

  9. Stable magnesium peroxide at high pressure.

    Science.gov (United States)

    Lobanov, Sergey S; Zhu, Qiang; Holtgrewe, Nicholas; Prescher, Clemens; Prakapenka, Vitali B; Oganov, Artem R; Goncharov, Alexander F

    2015-09-01

    Rocky planets are thought to comprise compounds of Mg and O as these are among the most abundant elements, but knowledge of their stable phases may be incomplete. MgO is known to be remarkably stable to very high pressure and chemically inert under reduced condition of the Earth's lower mantle. However, in exoplanets oxygen may be a more abundant constituent. Here, using synchrotron x-ray diffraction in laser-heated diamond anvil cells, we show that MgO and oxygen react at pressures above 96 GPa and T = 2150 K with the formation of I4/mcm MgO2. Raman spectroscopy detects the presence of a peroxide ion (O2(2-)) in the synthesized material as well as in the recovered specimen. Likewise, energy-dispersive x-ray spectroscopy confirms that the recovered sample has higher oxygen content than pure MgO. Our finding suggests that MgO2 may be present together or instead of MgO in rocky mantles and rocky planetary cores under highly oxidized conditions.

  10. Stable magnesium peroxide at high pressure

    Science.gov (United States)

    Lobanov, Sergey S.; Zhu, Qiang; Holtgrewe, Nicholas; Prescher, Clemens; Prakapenka, Vitali B.; Oganov, Artem R.; Goncharov, Alexander F.

    2015-09-01

    Rocky planets are thought to comprise compounds of Mg and O as these are among the most abundant elements, but knowledge of their stable phases may be incomplete. MgO is known to be remarkably stable to very high pressure and chemically inert under reduced condition of the Earth’s lower mantle. However, in exoplanets oxygen may be a more abundant constituent. Here, using synchrotron x-ray diffraction in laser-heated diamond anvil cells, we show that MgO and oxygen react at pressures above 96 GPa and T = 2150 K with the formation of I4/mcm MgO2. Raman spectroscopy detects the presence of a peroxide ion (O22-) in the synthesized material as well as in the recovered specimen. Likewise, energy-dispersive x-ray spectroscopy confirms that the recovered sample has higher oxygen content than pure MgO. Our finding suggests that MgO2 may be present together or instead of MgO in rocky mantles and rocky planetary cores under highly oxidized conditions.

  11. High-pressure structures of yttrium hydrides

    Science.gov (United States)

    Liu, Lu-Lu; Sun, Hui-Juan; Wang, C. Z.; Lu, Wen-Cai

    2017-08-01

    In this work, the crystal structures of YH3 and YH4 at high pressure (100-250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH3 and YH4 structures at different temperatures and pressures were investigated. Among YH3 phases, the P21/m structure of YH3 was found to have a relatively high superconducting transformation temperature T c of 19 K at 120 GPa, which is reduced to 9 K at 200 GPa. Other YH3 structures have much lower T cs. Compared with YH3, the T c of the YH4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.

  12. Application of High Pressure in Food Processing

    Directory of Open Access Journals (Sweden)

    Herceg, Z.

    2011-01-01

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

  13. Application of High Pressure in Food Processing

    OpenAIRE

    Herceg, Z; Režek Jambrak, A; Lelas, V.; Krešić, G.

    2011-01-01

    In high pressure processing, foods are subjected to pressures generally in the range of 100 – 800 (1200) MPa. The processing temperature during pressure treatments can be adjusted from below 0 °C to above 100 °C, with exposure times ranging from a few seconds to 20 minutes and even longer, depending on process conditions. The effects of high pressure are system volume reduction and acceleration of reactions that lead to volume reduction. The main areas of interest regarding high-pressure proc...

  14. High pressure differential conductance measurements of (Pb,Sn)Se

    Science.gov (United States)

    Paul, Tiffany; Vangennep, Derrick; Jackson, Daniel; Biswas, Amlan; Hamlin, James

    Topological transitions have been recognized as a new type of quantum phase transition. Recently, a number of papers have reported scanning tunneling microscope (STM) measurements of the Landau level spectra of topologically non-trivial materials. Such measurements can offer substantial insight into the nature of the transition between topologically distinct phases. Although applied pressure represents an attractive means to drive a topological quantum phase transition, STM measurements can not be performed under high pressure conditions. In this talk, I will discuss our recent attempts to observe Landau level spectra in compressed (Pb,Sn)Se using differential conductance measurements. Acknowledgements: TAP supported by REU NSF DMR-1461019. Pressure cell development and measurements at high magnetic fields supported by the National High Magnetic Field Laboratory User Collaboration Grants Program. Synthesis, characterization, and high pressure measurements supported by NSF DMR-1453752.

  15. High pressure synthesis of BiS2

    DEFF Research Database (Denmark)

    Søndergaard-Pedersen, Simone; Nielsen, Morten Bormann; Bremholm, Martin

    High pressure synthesis is an important method in the search for new compounds that in many cases can be quenched to ambient conditions. Therefore high pressure syntheses push the boundaries of solid state chemistry. There is a large current interest in the metal dichalcogenides with their unique....... The possibilities of using high pressure synthesis to discover new phases in the Bi-S binary system were investigated as early as the 1960’s.4 The research led to discovery of a compound with BiS2 stoichiometry, but no structure solution of BiS2 was reported. A reason behind making this new phase is to study...... the physical properties since the related compound Bi2S3 is known to be a thermoelectric material.5 In this research the BiS2 compound was synthesized by a high pressure and high temperature method using a multi-anvil large volume press and the structure was solved by single crystal diffraction. The structure...

  16. High pressure processing for food safety.

    Science.gov (United States)

    Fonberg-Broczek, Monika; Windyga, B; Szczawiński, J; Szczawińska, M; Pietrzak, D; Prestamo, G

    2005-01-01

    Food preservation using high pressure is a promising technique in food industry as it offers numerous opportunities for developing new foods with extended shelf-life, high nutritional value and excellent organoleptic characteristics. High pressure is an alternative to thermal processing. The resistance of microorganisms to pressure varies considerably depending on the pressure range applied, temperature and treatment duration, and type of microorganism. Generally, Gram-positive bacteria are more resistant to pressure than Gram-negative bacteria, moulds and yeasts; the most resistant are bacterial spores. The nature of the food is also important, as it may contain substances which protect the microorganism from high pressure. This article presents results of our studies involving the effect of high pressure on survival of some pathogenic bacteria -- Listeria monocytogenes, Aeromonas hydrophila and Enterococcus hirae -- in artificially contaminated cooked ham, ripening hard cheese and fruit juices. The results indicate that in samples of investigated foods the number of these microorganisms decreased proportionally to the pressure used and the duration of treatment, and the effect of these two factors was statistically significant (level of probability, P high pressure treatment than L. monocytogenes and A. hydrophila. Mathematical methods were applied, for accurate prediction of the effects of high pressure on microorganisms. The usefulness of high pressure treatment for inactivation of microorganisms and shelf-life extention of meat products was also evaluated. The results obtained show that high pressure treatment extends the shelf-life of cooked pork ham and raw smoked pork loin up to 8 weeks, ensuring good micro-biological and sensory quality of the products.

  17. Crystal chemistry of anion-excess ReO3-related phases. III. γ-ZrF4, a high-pressure form of zirconiumtetra fluoride, and a comparison of MX4 structure types.

    Science.gov (United States)

    Laval, Jean Paul

    2014-08-01

    The crystal structure of the high-pressure (4-8 GPa) form of zirconium tetrafluoride, γ-ZrF4, is based on the association by corner- and edge-sharing of ZrF8 triangulated dodecahedra, forming a three-dimensional framework. It presents some analogies with high-temperature α-ZrF4 but clearly constitutes a new MX4 structure type. The main MX4 ionic structure types, and especially those deriving from the `anion-excess ReO3-type', are compared and it is shown that the TeF4 structure can also be included in this family.

  18. Nickel-graphite composites of variable architecture by graphitization-accompanied spark plasma sintering and hot pressing and their response to phase separation

    Directory of Open Access Journals (Sweden)

    Dudina D.V.

    2015-01-01

    Full Text Available We report the formation and phase separation response of nickel-graphite composites with variable-architecture phases by graphitization-accompanied consolidation via Spark Plasma Sintering and hot pressing. It was shown that the application of pressure during consolidation is crucial for the occurrence of graphitization and formation of 3D graphite structures. We evaluated the suitability of the synthesized composites as precursors for making porous structures. Nickel behaved as a space holder with the particle size and spatial distribution changing during consolidation with the temperature and determining the structure of porous graphite formed by phase separation by dissolution in HCl. The response of the consolidated Ni-Cgr to separation of carbon by its burnout in air was studied. The result of the carbon removal was either the formation of a dense and continuous NiO film on the surface of the compacts or oxidation through the compact thickness. The choice between these two options depended on the density of the compacts and on the presence of carbon dissolved in nickel. It was found that during the burnout of graphite from Ni-Cgr composites, sintering, rather than formation of pores, dominated.

  19. High pressure Moessbauer spectroscopy of perovskite iron oxide

    CERN Document Server

    Nasu, S; Morimoto, S; Kawakami, T; Kuzushita, K; Takano, M

    2003-01-01

    High-pressure sup 5 sup 7 Fe Moessbauer spectroscopy using a diamond anvil cell has been performed for perovskite iron oxides SrFeO sub 3 , CaFeO sub 3 and La sub 1 sub / sub 3 Sr sub 2 sub / sub 3 O sub 3. The charge states and the magnetic dependency to pressure were determined. Pressure magnetic phase diagrams of these perovskite iron oxides are determined up to about 70 GPa. To be clear the magnetic ordered state, they are measured up to 7.8 T external magnetic fields at 4.5K. The phase transition of these perovskite oxides to ferromagnetisms with high magnetic ordered temperature is observed. In higher pressure, high spin-low spin transition of oxides besides CaFeO sub 3 is generated. The feature of Moessbauer spectroscopy, perovskite iron oxide and Moessbauer spectroscopy under high pressure are explained. (S.Y.)

  20. Chemical Vapor Deposition at High Pressure in a Microgravity Environment

    Science.gov (United States)

    McCall, Sonya; Bachmann, Klaus; LeSure, Stacie; Sukidi, Nkadi; Wang, Fuchao

    1999-01-01

    In this paper we present an evaluation of critical requirements of organometallic chemical vapor deposition (OMCVD) at elevated pressure for a channel flow reactor in a microgravity environment. The objective of using high pressure is to maintain single-phase surface composition for materials that have high thermal decomposition pressure at their optimum growth temperature. Access to microgravity is needed to maintain conditions of laminar flow, which is essential for process analysis. Based on ground based observations we present an optimized reactor design for OMCVD at high pressure and reduced gravity. Also, we discuss non-intrusive real-time optical monitoring of flow dynamics coupled to homogeneous gas phase reactions, transport and surface processes. While suborbital flights may suffice for studies of initial stages of heteroepitaxy experiments in space are essential for a complete evaluation of steady-state growth.

  1. High pressure elasticity and thermal properties of depleted uranium

    Science.gov (United States)

    Jacobsen, M. K.; Velisavljevic, N.

    2016-04-01

    Studies of the phase diagram of uranium have revealed a wealth of high pressure and temperature phases. Under ambient conditions the crystal structure is well defined up to 100 gigapascals (GPa), but very little information on thermal conduction or elasticity is available over this same range. This work has applied ultrasonic interferometry to determine the elasticity, mechanical, and thermal properties of depleted uranium to 4.5 GPa. Results show general strengthening with applied load, including an overall increase in acoustic thermal conductivity. Further implications are discussed within. This work presents the first high pressure studies of the elasticity and thermal properties of depleted uranium metal and the first real-world application of a previously developed containment system for making such measurements.

  2. High-pressure polymorphism of acetylsalicylic acid (aspirin): Raman spectroscopy

    Science.gov (United States)

    Crowell, Ethan L.; Dreger, Zbigniew A.; Gupta, Yogendra M.

    2015-02-01

    Micro-Raman spectroscopy was used to elucidate the high-pressure polymorphic behavior of acetylsalicylic acid (ASA), an important pharmaceutical compound known as aspirin. Using a diamond anvil cell (DAC), single crystals of the two polymorphic phases of aspirin existing at ambient conditions (ASA-I and ASA-II) were compressed to 10 GPa. We found that ASA-I does not transform to ASA-II, but instead transforms to a new phase (ASA-III) above ∼2 GPa. It is demonstrated that this transformation primarily introduces structural changes in the bonding and arrangement of the acetyl groups and is reversible upon the release of pressure. In contrast, a less dense ASA-II shows no transition in the pressure range studied, though it appears to exhibit a disordered structure above 7 GPa. Our results suggest that ASA-III is the most stable polymorph of aspirin at high pressures.

  3. Temperature control for high pressure processes up to 1400 MPa

    Science.gov (United States)

    Reineke, K.; Mathys, A.; Heinz, V.; Knorr, D.

    2008-07-01

    Pressure- assisted sterilisation is an emerging technology. Hydrostatic high pressure can reduce the thermal load of the product and this allows quality retention in food products. To guarantee the safety of the sterilisation process it is necessary to investigate inactivation kinetics especially of bacterial spores. A significant roll during the inactivation of microorganisms under high pressure has the thermodynamic effect of the adiabatic heating. To analyse the individual effect of pressure and temperature on microorganism inactivation an exact temperature control of the sample to reach ideal adiabatic conditions and isothermal dwell times is necessary. Hence a heating/cooling block for a high pressure unit (Stansted Mini-Food-lab; high pressure capillary with 300 μL sample volume) was constructed. Without temperature control the sample would be cooled down during pressure built up, because of the non-adiabatic heating of the steel made vessel. The heating/cooling block allows an ideal adiabatic heat up and cooling of the pressure vessel during compression and decompression. The high pressure unit has a pressure build-up rate up to 250 MPa s-1 and a maximum pressure of 1400 MPa. Sebacate acid was chosen as pressure transmitting medium because it had no phase shift over the investigate pressure and temperature range. To eliminate the temperature difference between sample and vessel during compression and decompression phase, the mathematical model of the adiabatic heating/cooling of water and sebacate acid was implemented into a computational routine, written in Test Point. The calculated temperature is the setpoint of the PID controller for the heating/cooling block. This software allows an online measurement of the pressure and temperature in the vessel and the temperature at the outer wall of the vessel. The accurate temperature control, including the model of the adiabatic heating opens up the possibility to realise an ideal adiabatic heating and cooling as

  4. Temperature control for high pressure processes up to 1400 MPa

    Energy Technology Data Exchange (ETDEWEB)

    Reineke, K; Mathys, A; Knorr, D [Berlin University of Technology, Department of Food Biotechnology and Food Process Engineering, Koenigin-Luise-Str. 22, D-14195 Berlin (Germany); Heinz, V [German Institute of Food Technology, p. o. box: 1165, D-49601, Quackenbrueck (Germany)], E-mail: alexander.mathys@tu-berlin.de

    2008-07-15

    Pressure- assisted sterilisation is an emerging technology. Hydrostatic high pressure can reduce the thermal load of the product and this allows quality retention in food products. To guarantee the safety of the sterilisation process it is necessary to investigate inactivation kinetics especially of bacterial spores. A significant roll during the inactivation of microorganisms under high pressure has the thermodynamic effect of the adiabatic heating. To analyse the individual effect of pressure and temperature on microorganism inactivation an exact temperature control of the sample to reach ideal adiabatic conditions and isothermal dwell times is necessary. Hence a heating/cooling block for a high pressure unit (Stansted Mini-Food-lab; high pressure capillary with 300 {mu}L sample volume) was constructed. Without temperature control the sample would be cooled down during pressure built up, because of the non-adiabatic heating of the steel made vessel. The heating/cooling block allows an ideal adiabatic heat up and cooling of the pressure vessel during compression and decompression. The high pressure unit has a pressure build-up rate up to 250 MPa s{sup -1} and a maximum pressure of 1400 MPa. Sebacate acid was chosen as pressure transmitting medium because it had no phase shift over the investigate pressure and temperature range. To eliminate the temperature difference between sample and vessel during compression and decompression phase, the mathematical model of the adiabatic heating/cooling of water and sebacate acid was implemented into a computational routine, written in Test Point. The calculated temperature is the setpoint of the PID controller for the heating/cooling block. This software allows an online measurement of the pressure and temperature in the vessel and the temperature at the outer wall of the vessel. The accurate temperature control, including the model of the adiabatic heating opens up the possibility to realise an ideal adiabatic heating and

  5. Some recent investigations of materials under high pressures

    Indian Academy of Sciences (India)

    Surinder M Sharma

    2006-07-01

    By subjecting materials to high pressures one can significantly reduce inter-atomic and intermolecular distances. This causes drastic changes in the nature of electronic and vibrational states and also in bonding, bringing about several unusual structural, electronic and magnetic phase transitions. In addition, these studies provide a very useful data about the equation of state of the materials of interest. Several examples from our work are presented which elucidate the richness of physics under these conditions.

  6. 超高压联合高密度 CO2处理钝化对虾多酚氧化酶%Inactivation of polyphenol oxidase from Litopenaeus vannamei treated by ultra high pressure combined dense phase carbon dioxide

    Institute of Scientific and Technical Information of China (English)

    邓倩琳; 刘书成; 刘蒙娜; 刘媛; 郭明慧; 吉宏武; 李承勇; 高静

    2016-01-01

    Ultra high pressure (UHP) and dense phase carbon dioxide (DPCD) processes are effective non-thermal pasteurization methods that have gained increasing attention in inactivation of undesired enzymes and microorganisms in food industry. The advantage of UHP is to process foods that are already packaged and therefore are not liable to post-process contamination. Although UHP effectively eliminates microorganisms, it does not inactivate some key enzymes that reduce the product quality. For example, UHP may increase the activities of polyphenol oxidase (PPO) at lower pressure. As a continuous operation, DPCD needs aseptic filling to containers, but can inactivate enzymes. Therefore it is logical to combine these technologies to benefit from their individual advantages. The presence of carbon dioxide (CO2) in the sample medium might create a more acidic environment and synergistically interact with pressure to damage or alter the structures of enzymes and microbial cells. In order to make up for the disadvantage of UHP in inactivating PPO and use the advantage of DPCD in inactivating PPO, the inactivation effect of PPO from Litopenaeus vannamei treated by UHP combined with CO2 (UHP+CO2) was studied, and the feasibility of developing new shrimp products by UHP+CO2 was explored. The crude PPO extracts of 2 mL were treated with 2% CO2 (v/v) package alone, or UHP alone, or UHP + 2% CO2 (v/v). The treatment temperature was 30±2 ℃. The treatment pressure was 100, 200, 300, 400 and 500 MPa, respectively. The treatment time was 5, 10, 15, 20, 25 and 30 min, respectively. The results showed that: The PPO was inactivated more effectively by UHP+CO2 than CO2 treatment and UHP treatment alone. Treated at 100 MPa for 30 min by UHP+CO2, PPO activity dropped to 18.92%±1.52%. At 200 MPa for 10 min by UHP+CO2, PPO activity dropped to 10.91%±1.08%. At 300 MPa for 10 min by UHP+CO2, 95% PPO was inactivated. At 400 MPa for 5 min by UHP+CO2, the residual activity of PPO was less than 3

  7. High-pressure gas hydrates of argon: compositions and equations of state.

    Science.gov (United States)

    Manakov, Andrey Yu; Ogienko, Andrey G; Tkacz, Marek; Lipkowski, Janusz; Stoporev, Andrey S; Kutaev, Nikolay V

    2011-08-11

    Volume changes corresponding to transitions between different phases of high-pressure argon gas hydrates were studied with a piston-cylinder apparatus at room temperature. Combination of these data with the data taken from the literature allowed us to obtain self-consistent set of data concerning the equations of state and compositions of the high-pressure hydrates of argon.

  8. Reinvestigation of high pressure polymorphism in hafnium metal

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, K. K., E-mail: kkpandey@barc.gov.in; Sharma, Surinder M. [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400 085 (India); Gyanchandani, Jyoti; Dey, G. K. [Materials Science Division, Bhabha Atomic Research Centre, Mumbai-400 085 (India); Somayazulu, M. [Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015 (United States); Sikka, S. K. [Indian National Science Academy, New Delhi-110 002 (India)

    2014-06-21

    There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known α→ω structural transition at 38 ± 8 GPa, at ambient temperature, Hrubiak et al. [J. Appl. Phys. 111, 112612 (2012)] did not observe it till 51 GPa. They observed this transition only at elevated temperatures. We have reinvestigated the room temperature phase diagram of Hf, employing x-ray diffraction (XRD) and DFT based first principles calculations. Experimental investigations have been carried out on several pure and impure Hf samples and also with different pressure transmitting media. Besides demonstrating the significant role of impurity levels on the high pressure phase diagram of Hf, our studies re-establish room temperature α→ω transition at high pressures, even in quasi-hydrostatic environment. We observed this transition in pure Hf with equilibrium transition pressure P{sub o} = 44.5 GPa; however, with large hysteresis. The structural sequence, transition pressures, the lattice parameters, the c/a ratio and its variation with compression for the α and ω phases as predicted by our ab-initio scalar relativistic (SR) calculations are found to be in good agreement with our experimental results of pure Hf.

  9. A high-pressure study of phase stability in La sub 0 sub . sub 5 sub - sub x Bi sub x Ca sub 0 sub . sub 5 MnO sub 3 by energy-dispersive x-ray diffraction

    CERN Document Server

    Wang Xin; Pan Yue Wu; Zou Guang Tian

    2002-01-01

    Energy-dispersive x-ray diffraction studies are carried out on the distorted perovskite La sub 0 sub . sub 5 sub - sub x Bi sub x Ca sub 0 sub . sub 5 MnO sub 3 (x = 0, 0.05, 0.1, 0.15, 0.2, 0.25) under high pressure at room temperature. The unusual expansion of the 202-040 d-spacing under pressure is observed, and the change of the Mn-O bond angle brings about the disappearance of the basal-plane Q sub 2 distortion mode. With doping content increasing, a shoulder peak appears in the observed main peak of La sub 0 sub . sub 2 sub 5 Bi sub 0 sub . sub 2 sub 5 Ca sub 0 sub . sub 5 MnO sub 3 at 43.9 GPa. The pressure-enhanced interactions between charge, orbital, and coupling with the lattice distortion are discussed.

  10. Structures of Liquid Aluminium under High Pressure

    Institute of Scientific and Technical Information of China (English)

    LI Hui; WANG Guang-Hou; BIAN Xiu-Fang; ZHANG Lin

    2001-01-01

    Molecular dynamics simulation has been carried out for melt A1 under constant temperature and constant pressure. The interaction between atoms is described by tight-binding many-body potentials based on the second moment approximation to the electronic density of states. The pair correlation function and the pair analysis technique are used to reveal the structural features of liquid Al under normal and high pressure. High pressure is favourable to the existence of bcc clusters 1661 and 1441, but has no effect on the fcc cluster 1421. The bond pair 1551 and 1541 with fivefold symmetry exists at high pressure. The microstructure of liquid is more similar to the non-crystalline structure than to the crystalline structure. The simulation results are supported by thex-ray experimental results.

  11. Curved and conformal high-pressure vessel

    Energy Technology Data Exchange (ETDEWEB)

    Croteau, Paul F.; Kuczek, Andrzej E.; Zhao, Wenping

    2016-10-25

    A high-pressure vessel is provided. The high-pressure vessel may comprise a first chamber defined at least partially by a first wall, and a second chamber defined at least partially by the first wall. The first chamber and the second chamber may form a curved contour of the high-pressure vessel. A modular tank assembly is also provided, and may comprise a first mid tube having a convex geometry. The first mid tube may be defined by a first inner wall, a curved wall extending from the first inner wall, and a second inner wall extending from the curved wall. The first inner wall may be disposed at an angle relative to the second inner wall. The first mid tube may further be defined by a short curved wall opposite the curved wall and extending from the second inner wall to the first inner wall.

  12. Experimental study of lower mantle materials by high pressure in situ x-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Yagi, Takehiko [Tokyo Univ. (Japan). Inst. for Solid State Physics

    1999-10-01

    A new experimental system was constructed to make high pressure and temperature in situ X-ray diffraction study under lower mantle conditions. Behavior of silicates and oxides were studied using the new system, which consists of laser-heated diamond anvil cell combined with synchrotron radiation. It became clear that the behavior of garnet is very complicated and the high pressure phase(s) varices depending on the pressure, temperature, and compositions. Several new unquenchable high pressure phases were found through the present study. (author)

  13. High pressure water jet cutting and stripping

    Science.gov (United States)

    Hoppe, David T.; Babai, Majid K.

    1991-01-01

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

  14. High-pressure oxidation of ethane

    DEFF Research Database (Denmark)

    Hashemi, Hamid; G. Jacobsen, Jon; Rasmussen, Christian T.

    2017-01-01

    Ethane oxidation at intermediate temperatures and high pressures has been investigated in both a laminar flow reactor and a rapid compression machine (RCM). The flow-reactor measurements at 600–900 K and 20–100 bar showed an onset temperature for oxidation of ethane between 700 and 825 K, depending...... as well as results at elevated pressure from literature. The experimental results and the modeling predictions do not support occurrence of NTC behavior in ethane oxidation. Even at the high-pressure conditions of the present work where the C2H5 + O2 reaction yields ethylperoxyl rather than C2H4 + HO2...

  15. Techniques in high pressure neutron scattering

    CERN Document Server

    Klotz, Stefan

    2013-01-01

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

  16. High Pressure Inactivation of HAV within Mussels

    Science.gov (United States)

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

  17. High pressure and synchrotron radiation satellite workshop

    Energy Technology Data Exchange (ETDEWEB)

    Bass, J.; Guignot, N.; Morard, G.; Mezouar, M.; Andrault, D.; Bolfan-Casanova, N.; Sturhahn, W.; Daniel, I.; Reynard, B.; Simionovici, A.; Sanchez Valle, C.; Martinez, I.; Kantor, I.; Dubrovinsky, I.; Mccammon, C.; Dubrovinskaia, N.; Kurnosiv, A.; Kuznetsov, A.; Goncharenko, I.; Loubeyre, P.; Desgreniers, S.; Weck, G.; Yoo, C.S.; Iota, V.; Park, J.; Cynn, H.; Gorelli, F.; Toulemonde, P.; Machon, D.; Merlen, A.; San Miguel, A.; Amboage, M.; Aquilanti, G.; Mathon, O.; Pascarelli, S.; Itie, J.P.; Mcmillan, P.F.; Trapananti, A.; Di Cicco, A.; Panfilis, S. de; Filipponi, A.; Kreisel, J.; Bouvier, P.; Dkhil, B.; Chaabane, B.; Rosner, H.; Koudela, D.; Schwarz, U.; Handestein, A.; Hanfland, M.; Opahle, I.; Koepernik, K.; Kuzmin, M.; Mueller, K.H.; Mydosh, J.; Richter, M.; Hejny, C.; Falconi, S.; Lundegaard, L.F.; Mcmahon, M.I; Loa, I.; Syassen, K.; Wang, X.; Roth, H.; Lorenz, T.; Farber Daniel, I.; Antonangeli Daniele, I.; Krisch, M.; Badro, J.; Fiquet, G.; Occelli, F.; Mao, W.L.; Mao, H.K.; Eng, P.; Kao, C.C.; Shu, J.F.; Hemley, R.J.; Tse, J.S.; Yao, Y.; Deen, P.P.; Paolasini, I.; Braithwaite, D.; Kernavanois, N.; Lapertot, G.; Rupprecht, K.; Leupold, O.; Ponkratz, U.; Wortmann, G.; Beraud, A.; Krisch, M.; Farber, D.; Antonangeli, D.; Aracne, C.; Zarestky, J.L.; Mcqueeney, R.; Mathon, O.; Baudelet, F.; Decremps, F.; Itie, J.P.; Nataf, I.; Pascarelli, S.; Polian, A

    2006-07-01

    The workshop is dedicated to recent advances on science at high pressure at third generation synchrotron sources. A variety of experiments using synchrotron radiation techniques including X-ray diffraction, EXAFS (extended X-ray absorption fine structure), inelastic X-ray scattering, Compton scattering and Moessbauer spectroscopy of crystalline, liquid or amorphous samples, are reported. This document gathers the abstracts of the presentations.

  18. High pressure studies on nanometer sized clusters: Structural, optical, and cooperative properties

    Energy Technology Data Exchange (ETDEWEB)

    Tolbert, S.H.

    1995-05-01

    High-pressure Se EXAFS is used to study pressure-induced structural transformations in CdSe nanocrystals. The transformation is wurtzite to rock salt, at a pressure much higher than in bulk. High-pressure XRD is used to confirm the EXAFS results. Diffraction peak widths indicate that nanocrystals do not fragment upon transformation. Optical absorption correlates with structural transformations and is used to measure transition pressures; transformation pressure increases smoothly as nanocrystal size decreases. Thermodynamics of transformation is modeled using an elevated surface energy in the high-pressure phase. High-pressure study of Si nanocrystals show large increases in transformation pressure in crystallites to 500{angstrom} diameter, and an overall change in crystallite shape upon transformation is seen from XRD line widths. C{sub 60} single crystals were studied using Raman scattering; results provide information about the clusters` rotational state. Optical properties of high-pressure phase CdSe clusters were studied.

  19. High-pressure study of tetramethylsilane by Raman spectroscopy.

    Science.gov (United States)

    Qin, Zhen-Xing; Zhang, Jian-Bo; Troyan, Ivan; Palasyuk, Taras; Eremets, Mikhail; Chen, Xiao-Jia

    2012-01-14

    High-pressure behavior of tetramethylsilane, one of the Group IVa hydrides, was investigated by Raman scattering measurements at pressures up to 142 GPa and room temperature. Our results revealed the phase transitions at 0.6, 9, and 16 GPa from both the mode frequency shifts with pressure and the changes of the full width half maxima of these modes. These transitions were suggested to result from the changes in the inter- and intra-molecular bonding of this material. We also observed two other possible phase transitions at 49-69 GPa and 96 GPa. No indication of metallization in tetramethylsilane was found with stepwise compression to 142 GPa.

  20. Order-Disorder Transformation in Alloys under High Pressure

    OpenAIRE

    Hiroshi, IWASAKI; The Research Institute for Iron, Steel and Other Metals Tohoku University

    1981-01-01

    Effects of high pressure on the order-disorder transformation have been investigated by means of X-ray diffraction and electrical resistivity measurement on the four kinds of binary alloys. It has been shown that pressure not only shifts the critical temperature of the transformation (CuAu, CuPt, AgZn) but also the homogeneity range in which ordered phase forms (Cu_6Pd_4). The ordered phase with long period, CuAuII, becomes less stable with increasing pressure and the one with the simple Ll_0...

  1. Scheelite CaWO{sub 4} at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Grzechnik, Andrzej [Laboratory of Crystallography, University of Bayreuth, D-95440 Bayreuth (Germany); Crichton, Wilson A [European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble cedex (France); Hanfland, Michael [European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble cedex (France); Smaalen, Sander van [Laboratory of Crystallography, University of Bayreuth, D-95440 Bayreuth (Germany)

    2003-11-05

    The high-pressure room-temperature behaviour of scheelite CaWO{sub 4} (I4{sub 1}/a,Z = 4) is studied using high-resolution synchrotron angle-dispersive x-ray powder diffraction in diamond anvil cells loaded with helium or a mixture of methanol and ethanol as the pressure-transmitting media. At about 10 GPa, there occurs a phase transition to the fergusonite type (I 2/a,Z = 4) without any discontinuity in the pressure dependence of the unit cell volumes. These observations are discussed in relation to the high-pressure-high-temperature systematics of the AMX{sub 4} and AX{sub 2} type compounds.

  2. The high-pressure compressibility of B12P2

    Science.gov (United States)

    Gao, Yang; Zhou, Mi; Wang, Haiyan; Ji, Cheng; Whiteley, C. E.; Edgar, J. H.; Liu, Haozhe; Ma, Yanzhang

    2017-03-01

    In situ high pressure synchrotron X-ray diffraction measurements were performed on icosahedral boron phosphide (B12P2) to 43.2 GPa. No structural phase transition occurs over this pressure range. The bulk modulus of B12P2 is KOT = 207 ± 7 GPa with pressure derivative of K'OT = 6.6 ± 0.8 . The structure is most compressible along the chain formed by phosphorus and boron atoms in the crystal structure. It is believed that the compressibility of boron-rich compounds at close to ambient pressure is determined by the boron icosahedral structure, while the inclusive atoms (both boron and non-boron) between the icosahedra determine the high-pressure compressibility and structure stability.

  3. Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH)2

    Science.gov (United States)

    Shelton, Hannah; Barkley, Madison C.; Downs, Robert T.; Miletich, Ronald; Dera, Przemyslaw

    2016-09-01

    Three isotypic crystals, SiO2 (α-cristobalite), ɛ-Zn(OH)2 (wülfingite), and Be(OH)2 (β-behoite), with topologically identical frameworks of corner-connected tetrahedra, undergo displacive compression-driven phase transitions at similar pressures (1.5-2.0 GPa), but each transition is characterized by a different mechanism resulting in different structural modifications. In this study, we report the crystal structure of the high-pressure γ-phase of beryllium hydroxide and compare it with the high-pressure structures of the other two minerals. In Be(OH)2, the transition from the ambient β-behoite phase with the orthorhombic space group P212121 and ambient unit cell parameters a = 4.5403(4) Å, b = 4.6253(5) Å, c = 7.0599(7) Å, to the high-pressure orthorhombic γ-polymorph with space group Fdd2 and unit cell parameters (at 5.3(1) GPa) a = 5.738(2) Å, b = 6.260(3) Å, c = 7.200(4) Å takes place between 1.7 and 3.6 GPa. This transition is essentially second order, is accompanied by a negligible volume discontinuity, and exhibits both displacive and reversible character. The mechanism of the phase transition results in a change to the hydrogen bond connectivities and rotation of the BeO4 tetrahedra.

  4. Quantum molecular dynamics simulations of beryllium at high pressures

    Science.gov (United States)

    Desjarlais, Michael; Knudson, Marcus

    2008-03-01

    The phase boundaries and high pressure melt properties of beryllium have been the subject of several recent experimental and theoretical studies. The interest is motivated in part by the use of beryllium as an ablator material in inertial confinement fusion capsule designs. In this work, the high pressure melt curve, Hugoniot crossings, sound speeds, and phase boundaries of beryllium are explored with DFT based quantum molecular dynamics calculations. The entropy differences between the various phases of beryllium are extracted in the vicinity of the melt curve and agree favorably with earlier theoretical work on normal melting. High velocity flyer plate experiments with beryllium targets on Sandia's Z machine have generated high quality data for the Hugoniot, bulk sound speeds, and longitudinal sound speeds. This data provides a tight constraint on the pressure for the onset of shock melting of beryllium and intriguing information on the solid phase prior to melt. The results of the QMD calculations and the experimental results will be compared, and implications for the HCP and BCC phase boundaries of beryllium will be presented.

  5. 'Weird' crystal structures of elements at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Kolobyanina, Tat' yana N [L.F. Vereshchagin Institute of High Pressure Physics, Russian Academy of Sciences, Troitsk, Moscow region (Russian Federation)

    2002-12-31

    New crystal structures, in particular incommensurate composite crystals, discovered in the high-pressure phases of Group I, II, IV, and V elements are described, and their intermetallic and other binary structural analogs are discussed. (reviews of topical problems)

  6. High-pressure oxidation of methane

    DEFF Research Database (Denmark)

    Hashemi, Hamid; Christensen, Jakob Munkholt; Gersen, Sander

    2016-01-01

    Methane oxidation at high pressures and intermediate temperatures was investigated in a laminar flow reactor and in a rapid compression machine (RCM). The flow-reactor experiments were conducted at 700–900 K and 100 bar for fuel-air equivalence ratios (Φ) ranging from 0.06 to 19.7, all highly...... diluted in nitrogen. It was found that under the investigated conditions, the onset temperature for methane oxidation ranged from 723 K under reducing conditions to 750 K under stoichiometric and oxidizing conditions. The RCM experiments were carried out at pressures of 15–80 bar and temperatures of 800......–1250 K under stoichiometric and fuel-lean (Φ=0.5) conditions. Ignition delays, in the range of 1–100 ms, decreased monotonically with increasing pressure and temperature. A chemical kinetic model for high-pressure methane oxidation was established, with particular emphasis on the peroxide chemistry...

  7. Inspection technology for high pressure pipes

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jae H.; Lee, Jae C.; Eum, Heung S.; Choi, Yu R.; Moon, Soon S.; Jang, Jong H

    2000-02-01

    Various kinds of defects are likely to be occurred in the welds of high pressure pipes in nuclear power plants. Considering the recent accident of Zuruga nuclear power plant in Japan, reasonable policy is strongly requested for the high pressure pipe integrity. In this study, we developed the technologies to inspect pipe welds automatically. After development of scanning robot prototype in the first research year, we developed and implemented the algorithm of automatic tracking of the scanning robot along the weld line of the pipes. We use laser slit beam on weld area and capture the image using digital camera. Through processing of the captures image, we finally determine the weld line automatically. In addition, we investigated a new technology on micro systems for developing micro scanning robotic inspection of the pipe welds. The technology developed in this study is being transferred to the industry. (author)

  8. Modeling High Pressure Micro Hollow Cathode Discharges

    Science.gov (United States)

    2007-11-02

    cathode discharge excimer lamps , Phys. Plasmas 7, 286 (2000). [3] RH Stark and KH Schoenbach, Direct high pressure glow discharges, J. Appl. Phys...temperature profiles in argon glow discharges, J. Appl. Phys. 88, 2234 (2000) [8] M. Moselhy, W. Shi, R. Stark, A flat glow discharge excimer radiation...MHCD acts as a plasma cathode for a third electrode (anode). Some experimental results in this geometry are available for argon and for air from the

  9. High-pressure layered structure of carbon disulfide

    Science.gov (United States)

    Naghavi, S. Shahab; Crespo, Yanier; MartoÅák, Roman; Tosatti, Erio

    2015-06-01

    Solid CS2 is superficially similar to CO2, with the same C m c a molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first-principles evolutionary search in order to identify the zero-temperature lowest-enthalpy structures of CS2 for increasing pressure up to 200 GPa. Surprisingly, the molecular C m c a phase does not evolve into β -cristobalite as in CO2 but transforms instead into phases HP2 and HP1, both recently described in high-pressure SiS2. HP1 in particular, with a wide stability range, is a layered P 21/c structure characterized by pairs of edge-sharing tetrahedra and is theoretically more robust than all other CS2 phases discussed so far. Its predicted Raman spectrum and pair correlation function agree with experiment better than those of β -cristobalite, and further differences are predicted between their respective IR spectra. The band gap of HP1-CS2 is calculated to close under pressure, yielding an insulator-metal transition near 50 GPa, in agreement with experimental observations. However, the metallic density of states remains modest above this pressure, suggesting a different origin for the reported superconductivity.

  10. Phase transition in a tetragonal In sub 9 sub 0 Pb sub 1 sub 0 alloy under high pressure: a switch from c/a > 1 to c/a < 1

    CERN Document Server

    Degtyareva, V F; Porsch, F; Novokhatskaya, N I

    2003-01-01

    The effect of pressure on tetragonal In-Pb alloys with 10, 15, and 22 at.% Pb has been studied up to pressure 30 GPa with diamond anvil cells using synchrotron radiation. The In-type face-centred tetragonal phase of the In alloy with 10 at.% Pb undergoes under pressure a phase transition with a discontinuous jump of the axial ratio from c/a > 1 to c/a < 1 via a two-phase region from 7 to 20 GPa. The tetragonal phases of the In alloys with 15 and 22 at.% Pb with c/a < 1 at ambient pressure show only a slight decrease in c/a with pressure increase. The correlation of the axial ratio with the alloy content and its change with pressure in In alloys and In itself are attributed to Brillouin-zone-Fermi-sphere interactions.

  11. High pressure effects on allergen food proteins.

    Science.gov (United States)

    Somkuti, Judit; Smeller, László

    2013-12-15

    There are several proteins, which can cause allergic reaction if they are inhaled or ingested. Our everyday food can also contain such proteins. Food allergy is an IgE-mediated immune disorder, a growing health problem of great public concern. High pressure is known to affect the structure of proteins; typically few hundred MPa pressure can lead to denaturation. That is why several trials have been performed to alter the structure of the allergen proteins by high pressure, in order to reduce its allergenicity. Studies have been performed both on simple protein solutions and on complex food systems. Here we review those allergens which have been investigated under or after high pressure treatment by methods capable of detecting changes in the secondary and tertiary structure of the proteins. We focus on those allergenic proteins, whose structural changes were investigated by spectroscopic methods under pressure in correlation with the observed allergenicity (IgE binding) changes. According to this criterion we selected the following allergen proteins: Mal d 1 and Mal d 3 (apple), Bos d 5 (milk), Dau c 1 (carrot), Gal d 2 (egg), Ara h 2 and Ara h 6 (peanut), and Gad m 1 (cod).

  12. High pressure effects in anaesthesia and narcosis.

    Science.gov (United States)

    Wlodarczyk, Agnieszka; McMillan, Paul F; Greenfield, Susan A

    2006-10-01

    There is growing interest in determining the effects of high pressure on biological functions. Studies of brain processes under hyperbaric conditions can give a unique insight into phenomena such as nitrogen narcosis, inert gas anaesthesia, and pressure reversal of the effects of anaesthetic and narcotic agents. Such research may shed light on the action of anaesthetics, which remains poorly understood, and on the nature of consciousness itself. Various studies have established the behavioural response of organisms to hyperbaric conditions, in the presence or absence of anaesthetic agents. At the molecular level, X-ray crystallography has been used to investigate the incorporation of species like Xe in hydrophobic pockets within model ion channels that may account for pressure effects on neuronal transmission. New magnetic resonance imaging techniques are providing tomographic three-dimensional images that detail brain structure and function, and that can be correlated with behavioural studies and psychological test results. Such whole organ techniques are linked to the molecular scale via voltage-sensitive dye (VSD) imaging studies on brain slices that provide time-resolved images of the dynamic formation and interconnection of inter-neuronal complexes. The VSD experiments are readily adapted to in situ studies under high pressure conditions. In this tutorial review we review the current state of knowledge of hyperbaric effects on brain processes: anaesthesia and narcosis, recent studies at the molecular level via protein crystallography at high pressure in a Xe atmosphere, and we also present some preliminary results of VSD imaging of brain slices under hyperbaric conditions.

  13. Introduction to High-Pressure Science

    Science.gov (United States)

    Dera, Przemyslaw

    To a common person pressure is just one of the parameters that describe a thermodynamic state. We all hear about it in everyday weather forecasts, and most of us do not associate it with anything particularly unique. Probably the most intuitive idea of the effect of high-pressure comes from movies, where submarine sinking to the bottom of the ocean is gradually crushed by the surrounding water, until its hull implodes. Why, then hundreds of scientists throughout the world spent their lifelong careers studying high-pressure phenomena? Despite all the developments in experimental technologies and instrumentation, modern scientist has very few tools that allow him or her to "grab" two atoms and bring them, in a very controllable way, closer together. Being able to achieve this task means the ability to directly probe interatomic interaction potentials and can cause transformations as dramatic as turning of a common gas into solid metal. Before the reader delves into more advanced topics described later in this book, this introductory chapter aims to explain several elementary, but extremely important concepts in high-pressure science. We will start with a brief discussion of laboratory devices used to produce pressure, address the issue of hydrostaticity, elastic and plastic compression, and will conclude with a short discussion of unique effects of anisotropic stress.

  14. Simulation and Optimal Design of High-Pressure-Differential and High-Solid-Phase Relief Valves%高压差高固含量减压阀的仿真优化设计

    Institute of Scientific and Technical Information of China (English)

    王新昶; 孙方宏; 孙乐申; 丁庆华; 彭东辉

    2011-01-01

    Relief valves used in the coal liquefaction equipment are running in an extremely harsh environment with extraordinarily high pressure differential and intensely slurry flow erosion.Based on the finite volume method(FVM),the pressure and flow distributions of relief valves were analyzed,with K-ε turbulence and Mixture multiphase model.Moreover,for the new-style relief valves,variations of pressure drops with valve apertures and turbulence intensities with depths of valve seat hole were studied.Considering the fluid-erosion theory,optimal design was accomplished and the easy-wearing positions of the relief valves were accurately predicted to provide theoretical basis for the choice of wear resistant materials.The application results show that the easy-wearing positions are coincide with the predictions.Moreover,the working lifetime is largely elongated up to 1 200 hours and suitable for the practical application.%基于有限容积法,采用K-ε双方程湍流模型和Mixture多相流模型,对高压差高固态浓度流体冲蚀极端工况条件下工作的煤液化减压阀阀体内的压力分布和流场状态进行了计算流体动力学分析,研究了新型结构减压阀在不同开度下压降的变化情况,以及不同阀座孔深度下湍流强度的变化情况.结合流体冲蚀理论,完成了对其结构的优化改进,并对易磨损部位做出了精确预测,为关键部位耐磨材料的筛选提供了理论依据.实际应用实验结果表明,该新型减压阀使用过程中易磨损部位与仿真预测一致,使用寿命超过了1 200 h,满足实际应用需求.

  15. In situ crystallization of ionic liquid [Emim][PF6] from methanol solution under high pressure.

    Science.gov (United States)

    Li, Haining; Su, Lei; Zhu, Xiang; Cheng, Xuerui; Yang, Kun; Yang, Guoqiang

    2014-07-24

    The solubility of 1-ethyl-3-methylimidazolium hexafluorophosphate ([Emim][PF6]) in methanol under high pressure is newly measured quantitatively according to the correlation between the ratios of Raman intensity and the concentrations. In situ crystallization and cation conformation of [Emim][PF6] from methanol solution under high pressure have been investigated by using Raman spectroscopy in detail. Remarkably, crystal polymorphism was observed and two crystalline phases (phases I and II) coexisted under high pressure up to ∼ 1.4 GPa. However, only phase II was obtained by recrystallization at ∼ 2 GPa. Our findings may facilitate the development of an effective way for crystallization and purification of ionic liquids under high pressure.

  16. Final Report. IUT No. B560420 with UC Berkeley. Organic Chemistry at High Pressures &Temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Montgomery, W; Crowhurst, J C; Zaug, J M; Jeanloz, R

    2007-03-20

    We have successfully completed the research outlined in our proposal: Organic Chemistry at High Pressures and Temperatures. We have experimentally determined a phase diagram which documents the phases and reaction regimes of cyanuric acid , H{sub 3}C{sub 3}N{sub 3}O{sub 3} (1,3,5-triazine-2,4,6-trione), from 300 - 750 K and 0 - 8.1 GPa. We utilized a comparatively new technique to study thin samples of cyanuric acid in the diamond anvil cell in order to collect ambient temperature, high pressure FTIR and Raman data as well as the high-pressure, high-temperature data used in the phase diagram. These experiments made use of the CMLS High-pressure lab's diamond anvil facilities as well as the FTIR and Raman systems.

  17. 7 CFR 58.219 - High pressure pumps and lines.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 3 2010-01-01 2010-01-01 false High pressure pumps and lines. 58.219 Section 58.219....219 High pressure pumps and lines. High pressure lines may be cleaned-in-place and shall be of such construction that dead ends, valves and the high pressure pumps can be disassembled for hand cleaning. The...

  18. Piston cylinder cell for high pressure ultrasonic pulse echo measurements

    Science.gov (United States)

    Kepa, M. W.; Ridley, C. J.; Kamenev, K. V.; Huxley, A. D.

    2016-08-01

    Ultrasonic techniques such as pulse echo, vibrating reed, or resonant ultrasound spectroscopy are powerful probes not only for studying elasticity but also for investigating electronic and magnetic properties. Here, we report on the design of a high pressure ultrasonic pulse echo apparatus, based on a piston cylinder cell, with a simplified electronic setup that operates with a single coaxial cable and requires sample lengths of mm only. The design allows simultaneous measurements of ultrasonic velocities and attenuation coefficients up to a pressure of 1.5 GPa. We illustrate the performance of the cell by probing the phase diagram of a single crystal of the ferromagnetic superconductor UGe2.

  19. Raman spectroscopic studies on p-terphenyl under high pressure

    Science.gov (United States)

    Liu, Tianyuan; Xu, Shengnan; Sun, Chenglin; Zhou, Mi

    2014-11-01

    High-pressure Raman scattering studies are performed on p-terphenyl up to 5 GPa. The Raman activities of different symmetric molecules were analyzed by means of group theory methods. A phase transition was detected at 1.3 GPa from changes in the slope on plots of frequency versus pressure. The diminishing of internal modes indicated that the molecule symmetry transformed from C2 to D2h. This is an effective method for detecting planar molecular structure of p-terphenyl by ring-ring stretching vibration mode, which can provide a new spectroscopic evidence of planar conjugated polyphenyl molecular conformation.

  20. High Pressure Strength Study on NaCl

    Science.gov (United States)

    Mi, Z.; Shieh, S. R.; High Pressure Mineral Physics Group

    2010-12-01

    Yield strength is regarded as one important property related to rheological characteristics of minerals in the Earth’s interior. The strength study of NaCl, a popular pressure medium in static high pressure experiments, has been carried out under non-hydrostatic conditions in a diamond anvil cell up to 43 GPa at room temperature using radial energy dispersive X-ray diffraction technique. Phase transformation from B1 (rock salt structure) to B2 (CsCl structure) starts at 29.4 GPa, and is complete at 32.1 GPa. Bulk modulus obtained by third order Birch-Manurgham equation of state is 25.5 GPa with pressure derivative 4.6 for B1 phase, and 30.78 GPa with pressure derivative 4.32 GPa for B2 phase, which are in a good agreement with previous studies. The differential stress of NaCl B1 phase shows very gentle increase with pressure, which indicates that NaCl is a very good pressure-transmitting medium at pressure below 30 GPa. However, the differential stress increases more abruptly for B2 phase and this may imply that NaCl can no longer be regarded as a “soft” pressure medium at very high pressures. For B1 phase, (111) is the strongest plane and (200) is the weakest plane, while (200) becomes the strongest plane in B2 phase. Pure NaCl is weaker than mixture MgO and NaCl, which indicates that soft material become stronger when mixed with hard material. The yield strength of B2 obtained through energy dispersive X-ray diffraction technique increase linearly, while the value derived by pressure gradient method shows jagged trend.

  1. High-Pressure Hydrogen from First-Principles

    Science.gov (United States)

    Morales, Miguel A.

    2014-03-01

    The main approximations typically employed in first-principles simulations of high-pressure hydrogen are the neglect of nuclear quantum effects (NQE) and the approximate treatment of electronic exchange and correlation, typically through a density functional theory (DFT) formulation. In this talk I'll present a detailed analysis of the influence of these approximations on the phase diagram of high-pressure hydrogen, with the goal of identifying the predictive capabilities of current methods and, at the same time, making accurate predictions in this important regime. We use a path integral formulation combined with density functional theory, which allows us to incorporate NQEs in a direct and controllable way. In addition, we use state-of-the-art quantum Monte Carlo calculations to benchmark the accuracy of more approximate mean-field electronic structure calculations based on DFT, and we use GW and hybrid DFT to calculate the optical properties of the solid and liquid phases near metallization. We present accurate predictions of the metal-insulator transition on the solid, including structural and optical properties of the molecular phase. MAM was supported by the U.S. Department of Energy at the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and by LDRD Grant No. 13-LW-004.

  2. Structural properties of BeO at high pressure

    Indian Academy of Sciences (India)

    Umesh Kumar Sakalle; Anita Singh; Ekta Sharma

    2014-10-01

    In the present paper, we have investigated the phase transition and elastic properties of BeO at high pressure using three-body potential model (TBPM). The present interaction potential consists of longrange coulomb and three-body interactions and short-range overlap repulsion effective up to second neighbour ions. We have studied the phase transition from wurtzite (4) to rock salt (1) for BeO. The phase transition pressure (t) obtained from this approach shows a respectably good agreement with experimental and other theoretical data. We have also computed the collapse of relative volume changes ( (t)/(0)). Three-body potential model has also been used to derive the correct expressions for third-order elastic constants and pressure derivatives of second-order elastic constants for BeO.

  3. High-Pressure Structures of Disilane and Their Superconducting Properties

    Science.gov (United States)

    Flores-Livas, José A.; Amsler, Maximilian; Lenosky, Thomas J.; Lehtovaara, Lauri; Botti, Silvana; Marques, Miguel A. L.; Goedecker, Stefan

    2012-03-01

    A systematic ab initio search for low-enthalpy phases of disilane (Si2H6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more favorable than the recently proposed structures of disilane up to 280 GPa, but revealing compositional instability below 190 GPa. The Cmcm phase has a moderate electron-phonon coupling yielding a superconducting transition temperature Tc of around 20 K at 100 GPa, decreasing to 13 K at 220 GPa. These values are significantly smaller than previously predicted Tc’s for disilane at equivalent pressure. This shows that similar but different crystalline structures of a material can result in dramatically different Tc’s and stresses the need for a systematic search for a crystalline ground state.

  4. HIGH PRESSURE COAL COMBUSTON KINETICS PROJECT

    Energy Technology Data Exchange (ETDEWEB)

    Stefano Orsino

    2005-03-30

    As part of the U.S. Department of Energy (DoE) initiative to improve the efficiency of coal-fired power plants and reduce the pollution generated by these facilities, DOE has funded the High-Pressure Coal Combustion Kinetics (HPCCK) Projects. A series of laboratory experiments were conducted on selected pulverized coals at elevated pressures with the specific goals to provide new data for pressurized coal combustion that will help extend to high pressure and validate models for burnout, pollutant formation, and generate samples of solid combustion products for analyses to fill crucial gaps in knowledge of char morphology and fly ash formation. Two series of high-pressure coal combustion experiments were performed using SRI's pressurized radiant coal flow reactor. The first series of tests characterized the near burner flame zone (NBFZ). Three coals were tested, two high volatile bituminous (Pittsburgh No.8 and Illinois No.6), and one sub-bituminous (Powder River Basin), at pressures of 1, 2, and 3 MPa (10, 20, and 30 atm). The second series of experiments, which covered high-pressure burnout (HPBO) conditions, utilized a range of substantially longer combustion residence times to produce char burnout levels from 50% to 100%. The same three coals were tested at 1, 2, and 3 MPa, as well as at 0.2 MPa. Tests were also conducted on Pittsburgh No.8 coal in CO2 entrainment gas at 0.2, 1, and 2 MPa to begin establishing a database of experiments relevant to carbon sequestration techniques. The HPBO test series included use of an impactor-type particle sampler to measure the particle size distribution of fly ash produced under complete burnout conditions. The collected data have been interpreted with the help of CFD and detailed kinetics simulation to extend and validate devolatilization, char combustion and pollutant model at elevated pressure. A global NOX production sub-model has been proposed. The submodel reproduces the performance of the detailed chemical

  5. An experimental study of the system FeO-Fe$_{2}$O$_{3}$-SiO$_{2}$ at high pressures and temperatures : Garnet, perovskite and post-perovskite phases

    OpenAIRE

    Ismailova, Leyla

    2016-01-01

    Garnets are important minerals in the Earth’s upper-mantle and transition zone, and materials with the garnet structure are essential for many industrial applications. At lower mantle conditions, garnets transform into silicate perovskite (bridgmanite) and eventually into post-perovskite (CaIrO3-structured) silicate. Incorporation of iron into the structures of these phases can strongly affect chemical and physical properties of the Earth’s mantle, as well as its dynamics and evolution. In or...

  6. Study on Oxygenated Treatment of High-pressure Heater Steam-Liquid Phase Transition Zone for Ultra-Supercritical Units%高压加热器汽液相变区氧化处理技术在超超临界发电机组上的应用

    Institute of Scientific and Technical Information of China (English)

    施国忠; 刘春红

    2015-01-01

    The traditional oxygenated treatment of feedwater jeopardizes operation safety of units due to falling-off of oxide skin of superheater. However, low oxygenated treatment of feedwater can not drastically e-liminate flow accelerated corrosion of feedwater and steam-liquid phase transition zone. After oxygenated treat-ment in steam-liquid phase transition zone of high-pressure heater of ultra-supercritical units, accurate, fixed-point and quantitative oxygenated treatment is achieved and flow accelerated corrosion of phase transition zone for high-pressure heater is successfully eliminated; in the meantime, the risk of oxide skin falling-off of superheater is prevented and the security and economical efficiency of the units are improved. After oxygenat-ed treatment of steam-liquid phase transition zone, conversion speed of the dense Fe2O3 oxide film is fast, Fe concentration of high-pressure heater drainage decreases by 85%and Fe concentration is less than 1μg/L.%传统的给水加氧工艺由于存在过热器氧化皮剥落风险,危及机组安全运行,而给水低氧处理工艺又无法彻底解决给水和汽液相变区流动加速腐蚀的问题。对超超临界发电机组高压加热器汽液相变区采用氧化处理技术,实现精确、定点、定量加氧处理,成功解决了高压加热器汽液相变区的流动加速腐蚀问题,又避免了过热器氧化皮剥落的风险,提高了机组的安全经济性。高加汽液相变区进行氧化处理后,致密的Fe2O3氧化膜转化速度快,高加疏水Fe浓度下降达85%, Fe浓度小于1μg/L。

  7. High pressure structural behavior of YGa{sub 2}: A combined experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Sekar, M., E-mail: sekarm@igcar.gov.in [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam-603102, Tamil Nadu (India); Shekar, N.V. Chandra [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam-603102, Tamil Nadu (India); Babu, R. [Chemical Group@, Indira Gandhi Centre for Atomic Research, Kalpakkam-603102, Tamil Nadu (India); Sahu, P. Ch. [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam-603102, Tamil Nadu (India); Sinha, A.K.; Upadhyay, Anuj; Singh, M.N. [Indus Synchrotron Utilization Division, Raja Ramanna Center for Advanced Technology, Indore-452013 (India); Babu, K. Ramesh; Appalakondaiah, S.; Vaitheeswaran, G. [Advanced Centre for Research in High Energy Materials, University of Hyderabad, Gachibowli, Hyderabad-500046, Telangana (India); Kanchana, V. [Department of Physics, Indian Institute of Technology Hyderabad, Ordnance Factory Estate, Yeddumailaram-502 205, Telangana (India)

    2015-03-15

    High pressure structural stability studies were carried out on YGa{sub 2} (AlB{sub 2} type structure at NTP, space group P6/mmm) up to a pressure of ~35 GPa using both laboratory based rotating anode and synchrotron X-ray sources. An isostructural transition with reduced c/a ratio, was observed at ~6 GPa and above ~17.5 GPa, the compound transformed to orthorhombic structure. Bulk modulus B{sub 0} for the parent and high pressure phases were estimated using Birch–Murnaghan and modified Birch–Murnaghan equation of state. Electronic structure calculations based on projector augmented wave method confirms the experimentally observed two high pressure structural transitions. The calculations also reveal that the ‘Ga’ networks remains as two dimensional in the high pressure isostructural phase, whereas the orthorhombic phase involves three dimensional networks of ‘Ga’ atoms interconnected by strong covalent bonds. - Graphical abstract: High pressure X-ray diffraction patterns of YGa{sub 2} up to ~35 GPa shows an isostructural phase transition at ~5 GPa and transition to an orthorhombic structure ~14 GPa. - Highlights: • High pressure structural stability studies were carried out on YGa{sub 2} up to 35 GPa. • An isostructural transition with reduced c/a ratio was observed above 6 GPa. • Above 17.5 GPa, the compound transformed to orthorhombic structure. • PAW based electronic structure calculations have been carried out. • Calculations confirm the experimentally observed structural transitions.

  8. Prediction of Production Power for High-pressure Hydrogen by High-pressure Water Electrolysis

    Science.gov (United States)

    Kyakuno, Takahiro; Hattori, Kikuo; Ito, Kohei; Onda, Kazuo

    Recently the high attention for fuel cell electric vehicle (FCEV) is pushing to construct the hydrogen supplying station for FCEV in the world. The hydrogen pressure supplied at the current test station is intended to be high for increasing the FCEV’s driving distance. The water electrolysis can produce cleanly the hydrogen by utilizing the electricity from renewable energy without emitting CO2 to atmosphere, when it is compared to be the popular reforming process of fossil fuel in the industry. The power required for the high-pressure water electrolysis, where water is pumped up to high-pressure, may be smaller than the power for the atmospheric water electrolysis, where the produced atmospheric hydrogen is pumped up by compressor, since the compression power for water is much smaller than that for hydrogen gas. In this study the ideal water electrolysis voltage up to 70MPa and 523K is estimated referring to both the results by LeRoy et al up to 10MPa and 523K, and to the latest steam table. By using this high-pressure water electrolysis voltage, the power required for high-pressure hydrogen produced by the high-pressure water electrolysis method is estimated to be about 5% smaller than that by the atmospheric water electrolysis method, by assuming the compressor and pump efficiency of 50%.

  9. Nanoshells as a high-pressure gauge

    Science.gov (United States)

    Tempere, Jacques; van den Broeck, Nick; Putteneers, Katrijn; Silvera, Isaac

    2012-02-01

    Nanoshells, consisting of multiple spherical layers, have an extensive list of applications, usually performing the function of a probe. We add a new application to this list in the form of a high-pressure gauge in a Diamond Anvil Cell (DAC). In a DAC, where high pressures are reached by pressing two diamonds together, existing gauges fail at higher pressures because of calibration difficulties and obscuring effects in the diamonds. The nanoshell gauge does not face this issue since its optical spectrum can be engineered by altering the thickness of its layers. Furthermore their properties are measured by broad band optical transmission spectroscopy leading to a very large signal-to-noise ratio even in the multi-megabar pressure regime where ruby measurements become challenging. Theoretical calculations based on the Maxwell equations in a spherical geometry combined with the Vinet equation of state show that a three-layer geometry (SiO2-Au-SiO2) indeed has a measurable pressure-dependent optical response desirable for gauges.

  10. Low temperature amorphization and superconductivity in FeSe single crystals at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Stemshorn, Andrew K.; Tsoi, Georgiy; Vohra, Yogesh K.; Sinogeiken, Stanislav; Wu, Phillip M.; Huang, Yilin; Rao, Sistla M.; Wu, Maw-Kuen; Yeh, Kuo W.; Weir, Samuel T. (IP-Taiwan); (UAB); (Duke); (LLNL)

    2010-08-04

    In this study, we report low temperature x-ray diffraction studies combined with electrical resistance measurements on single crystals of iron-based layered superconductor FeSe to a temperature of 10 K and a pressure of 44 GPa. The low temperature high pressure x-ray diffraction studies were performed using a synchrotron source and superconductivity at high pressure was studied using designer diamond anvils. At ambient temperature, the FeSe sample shows a phase transformation from a PbO-type tetragonal phase to a NiAs-type hexagonal phase at 10 {+-} 2 GPa. On cooling, a structural distortion from a PbO-type tetragonal phase to an orthorhombic Cmma phase is observed below 100 K. At a low temperature of 10 K, compression of the orthorhombic Cmma phase results in a gradual transformation to an amorphous phase above 15 GPa. The transformation to the amorphous phase is completed by 40 GPa at 10 K. A loss of superconductivity is observed in the amorphous phase and a dramatic change in the temperature behavior of electrical resistance indicates formation of a semiconducting state at high pressures and low temperatures. The formation of the amorphous phase is attributed to a kinetic hindrance to the growth of a hexagonal NiAs phase under high pressures and low temperatures.

  11. (Ultra high pressure homogenization for continuous high pressure sterilization of pumpable foods - a review

    Directory of Open Access Journals (Sweden)

    Erika eGeorget

    2014-08-01

    Full Text Available Bacterial spores have a strong resistance to both chemical and physical hurdles and create a risk for food industry which has been tackled by applying high thermal intensity treatments to sterilize food. These strong thermal treatments lead to reduction of the organoleptic and nutritional properties of food and alternative are actively searched for. Innovative hurdles offer an alternative to inactivate bacterial spores. In particular, recent technological developments have enabled a new generation of high pressure homogenizer working at pressures up to 400 MPa and thus opening new opportunities for high pressure sterilization of foods. In this short review, we summarize the work conducted on (ultra-high pressure homogenization (UHPH to inactivate endospores in model and food systems. Specific attention is given to process parameters (pressure, inlet and valve temperatures. This review gathers the current state of the art and underlines the potential of UHPH sterilization of pumpable foods while highlighting the needs for future work.

  12. Method performance and multi-laboratory assessment of a normal phase high pressure liquid chromatography-fluorescence detection method for the quantitation of flavanols and procyanidins in cocoa and chocolate containing samples.

    Science.gov (United States)

    Robbins, Rebecca J; Leonczak, Jadwiga; Johnson, J Christopher; Li, Julia; Kwik-Uribe, Catherine; Prior, Ronald L; Gu, Liwei

    2009-06-12

    The quantitative parameters and method performance for a normal-phase HPLC separation of flavanols and procyanidins in chocolate and cocoa-containing food products were optimized and assessed. Single laboratory method performance was examined over three months using three separate secondary standards. RSD(r) ranged from 1.9%, 4.5% to 9.0% for cocoa powder, liquor and chocolate samples containing 74.39, 15.47 and 1.87 mg/g flavanols and procyanidins, respectively. Accuracy was determined by comparison to the NIST Standard Reference Material 2384. Inter-lab assessment indicated that variability was quite low for seven different cocoa-containing samples, with a RSD(R) of less than 10% for the range of samples analyzed.

  13. High Pressure X-Ray Diffraction Studies of Nanocrystalline Materials

    Science.gov (United States)

    Palosz, B.; Stel'makh, S.; Grzanka, E.; Gierlotka, S.; Palosz, W.

    2004-01-01

    Experimental evidence obtained for a variety of nanocrystalline materials suggest that the crystallographic structure of a very small size particle deviates from that in the bulk crystals. In this paper we show the effect of the surface of nanocrystals on their structure by the analysis of generation and distribution of macro- and micro-strains at high pressures and their dependence on the grain size in nanocrystalline powders of Sic. We studied the structure of Sic nanocrystals by in-situ high-pressure powder diffraction technique using synchrotron and neutron sources and hydrostatic or isostatic pressure conditions. The diffraction measurements were done in HASYLAB at DESY using a Diamond Anvil Cell (DAC) in the energy dispersive geometry in the diffraction vector range up to 3.5 - 4/A and under pressures up to 50 GPa at room temperature. In-situ high pressure neutron diffraction measurements were done at LANSCE in Los Alamos National Laboratory using the HIPD and HIPPO diffractometers with the Paris-Edinburgh and TAP-98 cells, respectively, in the diffraction vector range up to 26 Examination of the response of the material to external stresses requires nonstandard methodology of the materials characterization and description. Although every diffraction pattern contains a complete information on macro- and micro-strains, a high pressure experiment can reveal only those factors which contribute to the characteristic diffraction patterns of the crystalline phases present in the sample. The elastic properties of powders with the grain size from several nm to micrometers were examined using three methodologies: (l), the analysis of positions and widths of individual Bragg reflections (used for calculating macro- and micro-strains generated during densification) [I], (2). the analysis of the dependence of the experimental apparent lattice parameter, alp, on the diffraction vector Q [2], and (3), the atomic Pair Distribution Function (PDF) technique [3]. The results

  14. 常压及高压凝固Al-Mg及Al-Mg-Zn合金中Al相的固溶体结构%Solid solution structure of Al phase in Al-Mg and Al-Mg-Zn alloys solidifying under normal pressure and high pressure

    Institute of Scientific and Technical Information of China (English)

    王振玲; 张涛; 李莉; 周月波; 王宏伟; 魏尊杰

    2012-01-01

    采用X射线衍射仪、能谱仪和透射电镜分别对Al-9.6%Mg合金、Al- 11Mg-4.5Zn合金和Al- 17Zn- 1.5Mg合金常压及6 GPa高压凝固后Al相的固溶体结构进行研究.结果表明:6GPa高压凝固后,Al-9.6%Mg合金中Mg在Al相中的固溶度显著增大:在Al-11Mg-4.5Zn合金和Al- 17Zn- 1.5Mg合金中,Mg、Zn溶质在Al相中的固溶度均增大,但Zn比Mg固溶的比例要大得多.在常压凝固条件下,与纯铝相比,3种合金中Al相的晶格常数均增大.与常压凝固相比,高压凝固Al-9.6Mg合金和Al-11Mg-4.5Zn中Al相晶格常数分别增大了1.178%和0.220%;在Al- 17Zn- 1.5Mg合金中,Al相晶格常数变化很小.此外,在Al-Mg-Zn合金中,原子半径较大的Mg固溶到Al相中,导致其晶格常数增大,原子半径较小的Zn固溶到Al相中,导致其晶格常数减小,且高压凝固后,溶质的原子半径越小,在Al相中固溶的比例越大.%The solid solution structures of Al phases in Al-9.6%Mg, Al-llMg-4.5Zn andAl-17Zn-1.5Mg alloys solidified under normal pressure and high pressure were investigated using XRD, EDS and TEM. The results show that the solid solubility of Mg in Al phase in Al-9.6%Mg alloy increases remarkably, and those of Mg and Zn in Al phase in Al-llMg-4.5Zn and Al-17Zn-1.5Mg alloys increase, however, the proportion of Zn saturating in Al phase is much more than that of Mg. Under the condition of normal pressure solidification, the lattice constants of Al phases in three alloys have an increment comparing with that of pure Al. In contrast to normal pressure solidification, the lattice constants of Al phases in Al-9.6Mg alloy and AI-llMg-4.5Zn alloy solidifying at 6 GPa high pressure increase up to 1.178% and 0.220%, respectively. And the lattice constant of Al phase in AI-17Zn-1.5Mg alloy changes little. Furthermore, Mg with larger atomic radius saturating in Al phase leads to the increment of the lattice constant in Al-Mg-Zn alloy, and that of Zn with smaller atomic radium causes

  15. Theoretical design of diamondlike superhard structures at high pressure

    Science.gov (United States)

    Quan, Li; Wei-Tao, Zheng

    2016-07-01

    Diamond, as the hardest known material, has been widely used in industrial applications as abrasives, coatings, and cutting and polishing tools, but it is restricted by several shortcomings, e.g., its low thermal and chemical stability. Considerable efforts have been devoted to designing or synthesizing the diamond-like B-C-N-O compounds, which exhibit excellent mechanical property. In this paper, we review the recent theoretical design of diamond-like superhard structures at high pressure. In particular, the recently designed high symmetric phase of low-energy cubic BC3 meets the experimental observation, and clarifies the actual existence of cubic symmetric phase for the compounds formed by B-C-N-O system, besides the classical example of cubic boron nitride. Project supported by the National Natural Science Foundation of China (Grant Nos. 51202084, 11474125, and 51372095).

  16. Transport signatures of quantum critically in Cr at high pressure.

    Energy Technology Data Exchange (ETDEWEB)

    Jaramillo, R.; Feng, Y.; Wang, J.; Rosenbaum, T. F. (X-Ray Science Division); ( PSC-USR); (Harvard Univ.); (Univ. of Chicago)

    2010-08-03

    The elemental antiferromagnet Cr at high pressure presents a new type of naked quantum critical point that is free of disorder and symmetry-breaking fields. Here we measure magnetotransport in fine detail around the critical pressure, P{sub c} {approx} 10 GPa, in a diamond anvil cell and reveal the role of quantum critical fluctuations at the phase transition. As the magnetism disappears and T {yields} 0, the magntotransport scaling converges to a non-mean-field form that illustrates the reconstruction of the magnetic Fermi surface, and is distinct from the critical scaling measured in chemically disordered Cr:V under pressure. The breakdown of itinerant antiferromagnetism only comes clearly into view in the clean limit, establishing disorder as a relevant variable at a quantum phase transition.

  17. High pressure behavior of otavite (CdCo3)

    Energy Technology Data Exchange (ETDEWEB)

    Minch, R.; Ehm, L.; Seoung, D.H.; Winkler, B.; Knorr, K.; Peters, L.; Borkowski, L.A.; Parise, J.B.; Lee, Y.; Dubrovinsky, L.; Depmeier, W.

    2010-08-24

    The high-pressure, room temperature behavior of otavite (CdCO{sub 3}) was investigated by angle-dispersive synchrotron radiation powder diffraction up to 40 GPa, Raman spectroscopy up to 23 GPa and quantum mechanical calculations based on density functional theory. The calcite-type structure of CdCO{sub 3} is stable up to at least {approx}19 GPa as shown by Raman spectroscopy. The compression mechanism was obtained from structure refinements against the diffraction data. The quantum mechanical calculations propose a calcite-aragonite phase transition to occur at about 30 GPa. The existence of a pressure-induced phase transition is supported by the Raman and diffraction experiments. Evidence for the transformation is given by broadening of X-ray reflections and external Raman bands starting from about 19 GPa in both experiments.

  18. Theoretical design of diamondlike superhard structures at high pressure

    Institute of Scientific and Technical Information of China (English)

    李全; 郑伟涛

    2016-01-01

    Diamond, as the hardest known material, has been widely used in industrial applications as abrasives, coatings, and cutting and polishing tools, but it is restricted by several shortcomings, e.g., its low thermal and chemical stability. Con-siderable efforts have been devoted to designing or synthesizing the diamond-like B–C–N–O compounds, which exhibit excellent mechanical property. In this paper, we review the recent theoretical design of diamond-like superhard structures at high pressure. In particular, the recently designed high symmetric phase of low-energy cubic BC3 meets the experimental observation, and clarifies the actual existence of cubic symmetric phase for the compounds formed by B–C–N–O system, besides the classical example of cubic boron nitride.

  19. High-pressure structures of methane hydrate

    CERN Document Server

    Hirai, H; Fujihisa, H; Sakashita, M; Katoh, E; Aoki, K; Yamamoto, Y; Nagashima, K; Yagi, T

    2002-01-01

    Three high-pressure structures of methane hydrate, a hexagonal structure (str. A) and two orthorhombic structures (str. B and str. C), were found by in situ x-ray diffractometry and Raman spectroscopy. The well-known structure I (str. I) decomposed into str. A and fluid at 0.8 GPa. Str. A transformed into str. B at 1.6 GPa, and str. B further transformed into str. C at 2.1 GPa which survived above 7.8 GPa. The fluid solidified as ice VI at 1.4 GPa, and the ice VI transformed to ice VII at 2.1 GPa. The bulk moduli, K sub 0 , for str. I, str. A, and str. C were calculated to be 7.4, 9.8, and 25.0 GPa, respectively.

  20. Blue emitting organic semiconductors under high pressure

    DEFF Research Database (Denmark)

    Knaapila, Matti; Guha, Suchismita

    2016-01-01

    This review describes essential optical and emerging structural experiments that use high GPa range hydrostatic pressure to probe physical phenomena in blue-emitting organic semiconductors including π-conjugated polyfluorene and related compounds. The work emphasizes molecular structure...... and intermolecular self-organization that typically determine transport and optical emission in π-conjugated oligomers and polymers. In this context, hydrostatic pressure through diamond anvil cells has proven to be an elegant tool to control structure and interactions without chemical intervention. This has been...... and intermolecular interactions on optical excitations, electron–phonon interaction, and changes in backbone conformations. This picture is connected to the optical high pressure studies of other π-conjugated systems and emerging x-ray scattering experiments from polyfluorenes which provides a structure-property map...

  1. Synthesis of sodium polyhydrides at high pressures.

    Science.gov (United States)

    Struzhkin, Viktor V; Kim, Duck Young; Stavrou, Elissaios; Muramatsu, Takaki; Mao, Ho-Kwang; Pickard, Chris J; Needs, Richard J; Prakapenka, Vitali B; Goncharov, Alexander F

    2016-01-01

    The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry have had only limited success in spite of several theoretical predictions. Here we report the first observation of the formation of polyhydrides of Na (NaH3 and NaH7) above 40 GPa and 2,000 K. We combine synchrotron X-ray diffraction and Raman spectroscopy in a laser-heated diamond anvil cell and theoretical random structure searching, which both agree on the stable structures and compositions. Our results support the formation of multicenter bonding in a material with unusual stoichiometry. These results are applicable to the design of new energetic solids and high-temperature superconductors based on hydrogen-rich materials.

  2. Synthesis of sodium polyhydrides at high pressures

    Science.gov (United States)

    Struzhkin, Viktor V.; Kim, Duck Young; Stavrou, Elissaios; Muramatsu, Takaki; Mao, Ho-Kwang; Pickard, Chris J.; Needs, Richard J.; Prakapenka, Vitali B.; Goncharov, Alexander F.

    2016-07-01

    The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry have had only limited success in spite of several theoretical predictions. Here we report the first observation of the formation of polyhydrides of Na (NaH3 and NaH7) above 40 GPa and 2,000 K. We combine synchrotron X-ray diffraction and Raman spectroscopy in a laser-heated diamond anvil cell and theoretical random structure searching, which both agree on the stable structures and compositions. Our results support the formation of multicenter bonding in a material with unusual stoichiometry. These results are applicable to the design of new energetic solids and high-temperature superconductors based on hydrogen-rich materials.

  3. High pressure photophysics of organic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Brey, L. A.

    1979-01-01

    High pressure spectroscopic studies on several classes of organic compounds were made both in fluid solution (to 10 kbar) and in polymeric media (to 40 kbar). The first three studies were conducted in fluid solution and concern the effect of solvent viscosity on the nonradiative deactivation rates from electronically excited states. Pressure was utilized to attain high viscosities in organic solvents at room temperature. The primary experimental technique used was fluorescence emission spectroscopy. In the fourth and last study observations were made both in fluid solution and in plastic films. The focus of this study was the effect of pressure on the solvent-chromophore dispersion interaction in several polyenes and the concomitant changes in both the radiative and non-radiative rates from the excited states. Extensive use was made of fluorescence lifetime measurements and excitation spectra. 105 references.

  4. Urea and deuterium mixtures at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Donnelly, M., E-mail: m.donnelly-2@sms.ed.ac.uk; Husband, R. J.; Frantzana, A. D.; Loveday, J. S. [Centre for Science at Extreme Conditions and School of Physics and Astronomy, The University of Edinburgh, Erskine Williamson Building, Peter Guthrie Tait Road, The King’s Buildings, Edinburgh EH9 3FD (United Kingdom); Bull, C. L. [ISIS, Rutherford Appleton Laboratory, Oxford Harwell, Didcot OX11 0QX (United Kingdom); Klotz, S. [IMPMC, CNRS UMR 7590, Université P and M Curie, 4 Place Jussieu, 75252 Paris (France)

    2015-03-28

    Urea, like many network forming compounds, has long been known to form inclusion (guest-host) compounds. Unlike other network formers like water, urea is not known to form such inclusion compounds with simple molecules like hydrogen. Such compounds if they existed would be of interest both for the fundamental insight they provide into molecular bonding and as potential gas storage systems. Urea has been proposed as a potential hydrogen storage material [T. A. Strobel et al., Chem. Phys. Lett. 478, 97 (2009)]. Here, we report the results of high-pressure neutron diffraction studies of urea and D{sub 2} mixtures that indicate no inclusion compound forms up to 3.7 GPa.

  5. Simulating a high pressure die casting

    Energy Technology Data Exchange (ETDEWEB)

    Goldak, J.; Zhou, J.; Downey, D.; Aldea, V.; Li, G.; Mocanita, M. [Carleton Univ., Ottawa, Ontario (Canada)

    2000-07-01

    High pressure die casting is simulated for parts with complex geometry such as a large automotive transmission case. The closed die is filled in approximately 40 ms, the casting cools in the closed die for approximately 40s, to open the die, eject the casting and spray the die cavity surface requires another 40s. This 3D cyclic process is simulated using the following coupled composite solvers: the energy equation in the die and in the casting with solidification; filling of the casting by a droplet or a Navier-Stokes solver, and thermal stress analysis of the casting machine, casting and die during the cycle. This thermal analysis can be done for both starting and stopping transients and for the cyclic steady state. The software enables this analysis to be done almost automatically by designers. (author)

  6. High-pressure transformation in the cobalt spinel ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Blasco, J., E-mail: jbc@posta.unizar.es [Instituto de Ciencia de Materiales de Aragón and Departamento de Física de la Materia Condensada, Consejo Superior de Investigaciones Científicas y Universidad de Zaragoza, 50009 Zaragoza (Spain); Subías, G.; García, J. [Instituto de Ciencia de Materiales de Aragón and Departamento de Física de la Materia Condensada, Consejo Superior de Investigaciones Científicas y Universidad de Zaragoza, 50009 Zaragoza (Spain); Popescu, C. [CELLS-ALBA Synchrotron Light Facility, Ctra. BP1413 km 3.3, 08290 Cerdanyola del Vallès, Barcelona (Spain); Cuartero, V. [European Synchrotron Radiation Facility, F-38043 Grenoble Cedex 9 (France)

    2015-01-15

    We report high pressure angle-dispersive x-ray diffraction measurements on Co{sub x}Fe{sub 3−x}O{sub 4} (x=1, 1.5, 1.75) spinels at room temperature up to 34 GPa. The three samples show a similar structural phase transformation from the cubic spinel structure to an analogous post-spinel phase at around 20 GPa. Spinel and post-spinel phases coexist in a wide pressure range (∼20–25 GPa) and the transformation is irreversible. The equation of state of the three cubic spinel ferrites was determined and our results agree with the data obtained in related oxide spinels showing the role of the pressure-transmitting medium for the accurate determination of the equation of state. Measurements releasing pressure revealed that the post-spinel phase is stable down to 4 GPa when it decomposes yielding a new phase with poor crystallinity. Later compression does not recover either the spinel or the post-spinel phases. This phase transformation induced by pressure explains the irreversible lost of the ferrimagnetic behavior reported in these spinels. - Graphical abstract: Pressure dependence of the unit cell volume per formula unit for Co{sub 1.5}Fe{sub 1.5}O{sub 4} spinel. Circles and squares stand for spinel and postspinel phases, respectively. Dark (open) symbols: determination upon compression (decompression). - Highlights: • The pressure induces similar phase transformation in Co{sub 3−x}Fe{sub x}O{sub 4} spinels (1≤x≤2). • The postspinel phases decompose after releasing pressure. • The irreversibility of this phase transformation explains the disappearance of magnetism in these spinels after applying pressure. • Accurate equation of state can be obtained up to 10 GPa using an alcohol mixture as pressure transmitting medium. • The equation of state suggests similar elastic properties for these spinels in this composition range.

  7. High-pressure coal fuel processor development

    Energy Technology Data Exchange (ETDEWEB)

    Greenhalgh, M.L.

    1992-11-01

    The objective of Subtask 1.1 Engine Feasibility was to conduct research needed to establish the technical feasibility of ignition and stable combustion of directly injected, 3,000 psi, low-Btu gas with glow plug ignition assist at diesel engine compression ratios. This objective was accomplished by designing, fabricating, testing and analyzing the combustion performance of synthesized low-Btu coal gas in a single-cylinder test engine combustion rig located at the Caterpillar Technical Center engine lab in Mossville, Illinois. The objective of Subtask 1.2 Fuel Processor Feasibility was to conduct research needed to establish the technical feasibility of air-blown, fixed-bed, high-pressure coal fuel processing at up to 3,000 psi operating pressure, incorporating in-bed sulfur and particulate capture. This objective was accomplished by designing, fabricating, testing and analyzing the performance of bench-scale processors located at Coal Technology Corporation (subcontractor) facilities in Bristol, Virginia. These two subtasks were carried out at widely separated locations and will be discussed in separate sections of this report. They were, however, independent in that the composition of the synthetic coal gas used to fuel the combustion rig was adjusted to reflect the range of exit gas compositions being produced on the fuel processor rig. Two major conclusions resulted from this task. First, direct injected, ignition assisted Diesel cycle engine combustion systems can be suitably modified to efficiently utilize these low-Btu gas fuels. Second, high pressure gasification of selected run-of-the-mine coals in batch-loaded fuel processors is feasible. These two findings, taken together, significantly reduce the perceived technical risks associated with the further development of the proposed coal gas fueled Diesel cycle power plant concept.

  8. Ultra-preconcentration and determination of selected pharmaceutical and personal care products in different water matrices by solid-phase extraction combined with dispersive liquid-liquid microextraction prior to ultra high pressure liquid chromatography tandem mass spectrometry analysis.

    Science.gov (United States)

    Celano, Rita; Piccinelli, Anna Lisa; Campone, Luca; Rastrelli, Luca

    2014-08-15

    Pharmaceutical and personal care products (PPCPs) are one of the most important classes of emerging contaminants. The potential of ecological and environmental impacts associated with PPCPs are of particular concern because they continually penetrate the aquatic environment. This work describes a novel ultra-preconcentration technique for the rapid and highly sensitive analysis of selected PPCPs in environmental water matrices at ppt levels. Selected PPCPs were rapidly extracted and concentrated from large volumes of aqueous solutions (500 and 250mL) by solid-phase extraction combined with dispersive liquid-liquid microextraction (SPE-DLLME) and then analyzed using UHPLC-MS/MS. Experimental parameters were carefully investigated and optimized to achieve the best SPE-DLLME efficiency and higher enrichment factors. The best results were obtained using the ternary mixture acetonitrile/methanol/dichloromethane 3:3:4, v/v/v, both as SPE eluent and DLLME extractant/dispersive mixture. DLLME aqueous solution (5% NaCl, 10mgL(-1) TBAB) was also modified to improve the extraction efficiency of more hydrophilic PPCPs. Under the optimal conditions, an exhaustive extraction for most of the investigated analytes (recoveries >70%), with a precision (RSD <10%) and very high enrichment factors were attained for different aqueous matrices (drinking, sea, river and wastewater). Method detection and quantification limits were at very low ppt levels and below 1 and 3ngL(-1), respectively, for 15 of selected PPCPs. The proposed analytical procedure offers numerous advantages such as the simplicity of operation, rapidity, a high enrichment factor and sensitivity. So it is suitable for monitoring and studies of occurrence of PPCPs in different environmental compartments.

  9. Temperature-controlled ionic liquid dispersive liquid phase microextraction combined with ultra-high-pressure liquid chromatography for the rapid determination of triclosan,triclocarban and methyl-triclosan in aqueous samples

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    As extraction solvents,ionic liquids have green characteristics.In this study,an environmentally benign analytical method termed temperature-controlled ionic liquid dispersive liquid phase microextraction (TIL-DLME) combined with ultra-highpressure liquid chromatography (UHPLC)-tunable ultraviolet detection (TUV) was developed for the pre-concentration and determination of triclosan (TCS),triclocarban (TCC) and methyl-triclosan (M-TCS) in water samples.Significant parameters that may affect extraction efficiencies were examined and optimized,including the types and amount of ionic liquids,volume of the diluent,heating temperature,cooling time,salt effect and pH value.Under the optimum conditions,linearity of the method was observed in the ranges of 0.0100-100 μgL-1 for TCS and M-TCS,and 0.00500-50.0 μgL-1 for TCC with correlation coefficients (r2) > 0.9903.The limits of detection (LODs) ranged from 1.15 to 5.33 ngL-1.TCS in domestic water and TCC in reclaimed water were detected at the concentrations of 1.01 and 0.126 μgL-1,respectively.The spiked recoveries of the three target compounds in reclaimed water,irrigating water,waste water and domestic water samples were obtained in the ranges of 68.4%-71.9%,61.6%-87.8%,58.9%-74.9% and 64.9%-92.4%,respectively.Compared with the previous dispersive liquid-liquid microextraction method (DLLME) about the determination of TCS,TCC and M-TCS,this method is not only more environmentally friendly but also more sensitive.

  10. High-pressure studies of cyclohexane to 40 GPa.

    Science.gov (United States)

    Pravica, Michael; Shen, Yongrong; Quine, Zachary; Romano, Edward; Hartnett, David

    2007-04-26

    We present data from two room temperature synchrotron X-ray powder diffraction studies of cyclohexane up to approximately 40 and approximately 20 GPa. In the first experiment, pressure cycling was employed wherein pressure was varied up to approximately 16 GPa, reduced to 3.5 GPa, and then raised again to 40 GPa. Initially, the sample was found to be in the monoclinic phase (P12(1)/n1) at approximately 8.4 GPa. Beyond this pressure, the sample adopted triclinic unit cell symmetry (P1) which remained so even when the pressure was reduced to 3.5 GPa, indicating significant hysteresis and metastability. In the second experiment, pressure was more slowly varied, and the monoclinic unit cell structure (P12(1)/n1) was observed at lower pressures up to approximately 7 GPa, above which a phase transformation into the P1 triclinic unit cell symmetry occurred. Thus, the pressure onset of the triclinic phase may be dependent upon the pressurizing conditions. High-pressure Raman data that further emphasize a phase transition (probably into phase VI) around 10 GPa are also presented. We also have further evidence for a phase VII, which is probably triclinic.

  11. The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene

    DEFF Research Database (Denmark)

    Nestola, F.; Boffa Ballaran, T.; Balic Zunic, Tonci

    2008-01-01

    by an increased kink in the B-tetrahedral chain. At higher pressures, compression of the M sites decreases, the kink of the tetrahedral chains stops to change, and reduction in unit-cell volume is accompanied mainly by compression of tetrahedra. This change in compressional trends results in a relatively large K......A single crystal of a natural orthopyroxene with composition M2[Fe2+0.818Mg0.156Ca0.010Mn0.016]M1[Fe2+0.081 Mg0.767Al0.084Fe3+0.068]TA[Si]TB[Si0.848Al0.152]O6 and space group Pbca (sample S95) was investigated at high pressure by X-ray diffraction using a diamond-anvil cell up to 9.56 GPa. No phase...... transitions were detected in the pressure range investigated. The unit-cell parameters, a, b, and c, decrease non-linearly with pressure and show an axial compression anisotropy with a ratio ßa:ßb:ßc = 1.00:1.64:1.16. The unit-cell volume decreases non-linearly as well and with a negative variation, by about...

  12. Novel High Pressure Pump-on-a-Chip Technology Project

    Data.gov (United States)

    National Aeronautics and Space Administration — HJ Science & Technology, Inc. proposes to develop a novel high pressure "pump-on-a-chip" (HPPOC) technology capable of generating high pressure and flow rate on...

  13. 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.

  14. Hydrogen interaction with intermetallic compounds and alloys at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Mitrokhin, S., E-mail: mitrokhin@hydride.chem.msu.ru; Zotov, T.; Movlaev, E.; Verbetsky, V.

    2013-12-15

    Highlights: •New hydrides of alloys previously considered as nonhydride-forming were obtained. •New phase transitions of hydrides at high pressure were found. •New materials for metal-hydride compressors were identified. -- Abstract: The paper presents a review of the recent work done in MSU on intermetallic hydrides with high dissociation pressure. Hydrogen sorption properties of a large variety of AB{sub 5}, AB{sub 2} and BCC intermetallic compounds and alloys were studied at pressures up to 3000 atm. Several new intermetallic hydrides with potential application in high-capacity hydrogen storage devices have been identified for the first time and fully characterised using a gas-volumetric analytical technique in a unique high-pressure apparatus. Basing on the experimental and literature results the relationships between hydrogen absorption capacity, thermodynamic parameters of interaction and composition of alloys were established. Obtained results provide a good perspective for practical application of the studied hydrides especially in metal-hydride compressors.

  15. High-pressure X-ray diffraction study of bulk- and nanocrystalline GaN

    DEFF Research Database (Denmark)

    Jorgensen, J.E.; Jakobsen, J.M.; Jiang, Jianzhong

    2003-01-01

    Bulk- and nanocrystalline GaN have been studied by high-pressure energy-dispersive X-ray diffraction. Pressure-induced structural phase transitions from the wurtzite to the NaCl phase were observed in both materials. The transition pressure was found to be 40 GPa for the bulk-crystalline GaN, while...

  16. An application of Love SH waves for the viscosity measurement of triglycerides at high pressures

    Science.gov (United States)

    Rostocki, A. J.; Siegoczyński, R. M.; Kiełczyński, P.; Szalewski, M.

    2010-03-01

    A new ultrasonic method of viscosity measurements at a high-pressure conditions has been presented. The method is based on the Love wave amplitude measurement. The same electronic setup as in the Bleustein-Gulyaev (B-G) wave method applied by the authors recently for a high-pressure measurement was adopted. The new sensors were made of metallic materials, which make them more reliable at high-pressure conditions. The method has been successfully applied for the viscosity measurement of some triglycerides at high-pressure conditions up to 1 GPa. The results have been compared with the earlier results obtained using B-G waves. This comparison has shown that Love wave method sensors are more reliable than B-G wave sensors and are also cheaper in fabrication, although the sensitivity of Love wave sensors is lower. During the measurement, the phase transitions in the investigated liquids were observed.

  17. Molecular effects of high-pressure processing on food studied by resonance Raman.

    Science.gov (United States)

    Tintchev, Filip; Wackerbarth, Hainer; Kuhlmann, Uwe; Toepfl, Stefan; Knorr, Dietrich; Hildebrandt, Peter; Heinz, Volker

    2010-02-01

    Pressurization may cause unwanted side effects including color or texture changes of fish and meat. The color changes of poultry, pork, and smoked salmon were studied by CIE L*, a*, b* system, and resonance Raman (RR). High-pressure processing (HPP) of pork and chicken meat resulted in significant color modification at pressures higher than 270 and 280 MPa, respectively. RR spectra were taken after a high-pressure treatment of pork meat. According to the RR-data, deoxymyoglobin is the dominating myoglobin species in pork meat. High-pressure treatment causes conformational changes resulting in a stabile nonnative ferrous myoglobin species while the ferrous myoglobin state is maintained. High-pressure treatment causes a decrease of the relative RR intensities of astaxanthin by salmon as probed with 514 nm. RR spectra excited at 413 nm revealed a heterogeneous broadening of astaxanthin bands accompanied by the formation of deoxymyoglobin or deoxyhemoglobin. The broadening is interpreted as the degradation products of astaxanthin. Obviously, the high-pressure treatment of smoked salmon triggers redox processes of astaxanthin and the heme protein.

  18. High Pressure Laminates with Antimicrobial Properties

    Directory of Open Access Journals (Sweden)

    Sandra Magina

    2016-02-01

    Full Text Available High-pressure laminates (HPLs are durable, resistant to environmental effects and good cost-benefit decorative surface composite materials with special properties tailored to meet market demand. In the present work, polyhexamethylene biguanide (PHMB was incorporated for the first time into melamine-formaldehyde resin (MF matrix on the outer layer of HPLs to provide them antimicrobial properties. Chemical binding of PHMB to resin matrix was detected on the surface of produced HPLs by attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR. Antimicrobial evaluation tests were carried out on the ensuing HPLs doped with PHMB against gram-positive Listeria innocua and gram-negative Escherichia coli bacteria. The results revealed that laminates prepared with 1.0 wt % PHMB in MF resin were bacteriostatic (i.e., inhibited the growth of microorganisms, whereas those prepared with 2.4 wt % PHMB in MF resin exhibited bactericidal activity (i.e., inactivated the inoculated microorganisms. The results herein reported disclose a promising strategy for the production of HPLs with antimicrobial activity without affecting basic intrinsic quality parameters of composite material.

  19. Zeeman Effect in Ruby at High Pressures

    Science.gov (United States)

    Dan, Ioana

    2012-02-01

    We have developed a versatile fiber-coupled system for magneto-optical spectroscopy measurements at high pressure. The system is based on a miniature Cu-alloy Diamond Anvil Cell (from D'Anvils, Ltd) fitted with a custom-designed He gas-actuated membrane for in-situ pressure control, and coupled with a He transfer cryostat incorporating a superconducting magnet (from Quantum Designs). This system allows optical measurements (Raman, photoluminescence, reflectivity) within wide ranges of pressures (up to 100GPa), temperatures (4.2-300K) and magnetic fields (0-9T). We employ this system to examine the effect of pressure and non-hydrostatic stress on the Zeeman split d-d transitions of Cr^3+ in ruby (Al2O3: Cr^3+). We determine the effect of pressure and non-hydrostaticity on the trigonal crystal field in this material, and discuss the use of the Zeman-split ruby fluorescence as a possible probe for deviatoric stresses in diamond anvil cell experiments.

  20. The high-pressure behavior of bloedite

    DEFF Research Database (Denmark)

    Comodi, Paola; Nazzareni, Sabrina; Balic Zunic, Tonci

    2014-01-01

    High-pressure single-crystal synchrotron X‑ray diffraction was carried out on a single crystal of bloedite [Na2Mg(SO4)24H2O] compressed in a diamond-anvil cell. The volume-pressure data, collected up to 11.2 GPa, were fitted by a second- and a third-order Birch-Murnaghan equation of state (EOS......), yielding V0 = 495.6(7) Å3 with K0 = 39.9(6) GPa, and V0 = 496.9(7) Å3, with K0 = 36(1) GPa and K′ = 5.1 (4) GPa-1, respectively. The axial moduli were calculated using a Birch-Murnaghan EOS truncated at the second order, fixing K′ equal to 4, for a and b axes and a third-order Birch-Murnaghan EOS for c...... axis. The results were a0 = 11.08(1) and K0 = 56(3) GPa, b0 = 8.20(2) and K0 = 43(3) GPa, and c0 = 5.528(5), K0 = 40(2) GPa, K′ = 1.7(3) GPa-1. The values of the compressibility for a, b, and c axes are ba = 0.0060(3) GPa-1, bb = 0.0078(5) GPa-1, bc = 0.0083(4) GPa-1 with an anisotropic ratio of ba...

  1. Picosecond High Pressure Gas Switch experiment

    Energy Technology Data Exchange (ETDEWEB)

    Cravey, W.R.; Freytag, E.K.; Goerz, D.A.; Poulsen, P.; Pincosy, P.A.

    1993-08-01

    A high Pressure Gas Switch has been developed and tested at LLNL. Risetimes on the order of 200 picoseconds have been observed at 1 kHz prf and 1 atmosphere pressures. Calculations show that switching closure times on the order of tens of picoseconds can be achieved at higher pressures and electric fields. A voltage hold-off of 1 MV/cm has been measured at 10 atmospheres and several MV/cm appears possible with the HPGS. With such high electric field levels, energy storage of tens of Joules in a reasonably sized package is achievable. Initial HPGS performance has been characterized using the WASP pulse generator at LLNL. A detailed description of the switch used for initial testing is given. Switch recovery times of 1-ms have been measured at 1 atmosphere. Data on the switching uniformity, voltage hold-off recovery, and pulse repeatability, is presented. In addition, a physics switch model is described and results are compared with experimental data. Modifications made to the WASP HV pulser in order to drive the HPGS will also be discussed. Recovery times of less than 1 ms were recorded without gas flow in the switch chambers. Low pressure synthetic air was used as the switch dielectric. Longer recovery times were required when it was necessary to over-voltage the switch.

  2. Engineering Model of High Pressure Moist Air

    Directory of Open Access Journals (Sweden)

    Hyhlík Tomáš

    2017-01-01

    Full Text Available The article deals with the moist air equation of state. There are equations of state discussed in the article, i.e. the model of an ideal mixture of ideal gases, the model of an ideal mixture of real gases and the model based on the virial equation of state. The evaluation of sound speed based on the ideal mixture concept is mentioned. The sound speed calculated by the model of an ideal mixture of ideal gases is compared with the sound speed calculated by using the model based on the concept of an ideal mixture of real gases. The comparison of enthalpy end entropy based on the model of an ideal mixture of ideal gases and the model of an ideal mixture of real gases is performed. It is shown that the model of an ideal mixture of real gases deviates from the model of an ideal mixture of ideal gases only in the case of high pressure. An impossibility of the definition of partial pressure in the mixture of real gases is discussed, where the virial equation of state is used.

  3. Diagnostics of a High Pressure Helium Microplasma

    Science.gov (United States)

    Wang, Qiang; Koleva, Ivanka; Economou, Demetre; Donnelly, Vincent

    2004-09-01

    Gas and plasma diagnostics were performed in a slot-type DC microplasma (200 microns gap) discharge at high pressures. The gas temperature in a helium discharge was estimated by adding small quantities of nitrogen (excimer. At 250 Torr pressure and 200 mA/cm2 current density, the gas temperature was Tg = 350 +/- 25 K. The measured gas temperature was almost independent (to within experimental uncertainty) of pressure (in the range of 150 Torr - 600 Torr), and current density (in the range of 100 mA/cm2 - 400 mA/cm2). These measurements were consistent with a simple heat transfer model. Spatially resolved measurements of electron temperature were also performed using trace rare gas optical emission actinometry (TRG-OES). These measurements are greatly complicated by collisional quenching at the high operating pressures. Electron density and electron temperature profiles was deduced by comparing emission intensities from the Paschen 2px (x = 1-10) manifold of Ne, Ar, Kr and Xe trace gases. Results suggested that the electron temperature peaks in the cathode sheath region, while the plasma density peaks away from the cathode sheath. A self-consistent fluid model of a DC helium microdischarge was in agreement with the experimental data. The model was used to study the dependence of discharge characteristics on operating conditions (pressure, gap spacing, current density, etc.).

  4. Spectroscopy of high pressure cesium discharge

    Science.gov (United States)

    Pichler, Goran; Pichler, Marin

    2008-05-01

    Near UV, visible and NIR spectrum of Cs lamp has been studied in many experimental situations. We concentrate on the spectral region around resonance lines where numerous satellite bands appear. We followed the appearance of these satellite bands after the ignition. They first appear in emission, and then in absorption, due to the steady increase of cesium atom density. The origin of the satellite bands have been described ootnotetextD. Veza, R. Beuc, S. Milosevi' c and G. Pichler, Eur. Phys. J. D, 2, 45 (1998)^,ootnotetextR. Beuc, H. Skenderovi' c, T. Ban, D. Veza, G. Pichler, W. Meyer, Eur. Phys. J.D 15, 209 (2001). We observed the satellite band intensity behavior in several different burners filled with cesium and xenon. In one burner made out of crystalline sapphire we observed interesting spatial distribution of entire visible spectrum, during evolution in time after the ignition. The intensity behavior of satellite bands in the near-infrared spectral region will be used in further development of the white light source with pulsed cesium high-pressure discharge.

  5. Numerical simulation of high pressure water jet impacting concrete

    Science.gov (United States)

    Liu, Jialiang; Wang, Mengjin; Zhang, Di

    2017-08-01

    High pressure water jet technology is an unconventional concrete crushing technology. In order to reveal the mechanism of high pressure water jet impacting concrete, it built a three-dimensional numerical model of high pressure water jet impacting concrete based on fluid mechanics and damage mechanics. And the numerical model was verified by theoretical analysis and experiments. Based on this model, it studied the stress characteristics in concrete under high pressure water jet impacting at different time, and quantified the damage evolution rules in concrete along the water jet radial direction. The results can provide theoretical basis and guidance for the high pressure water jet crushing concrete technology.

  6. Recent progress in high-pressure studies on organic conductors

    Directory of Open Access Journals (Sweden)

    Syuma Yasuzuka and Keizo Murata

    2009-01-01

    Full Text Available Recent high-pressure studies of organic conductors and superconductors are reviewed. The discovery of the highest Tc superconductivity among organics under high pressure has triggered the further progress of the high-pressure research. Owing to this finding, various organic conductors with the strong electron correlation were investigated under high pressures. This review includes the pressure techniques using the cubic anvil apparatus, as well as high-pressure studies of the organic conductors up to 10 GPa showing extraordinary temperature and pressure dependent transport phenomena.

  7. Viscosity and compressibility of diacylglycerol under high pressure

    Science.gov (United States)

    Malanowski, Aleksander; Rostocki, A. J.; Kiełczyński, P.; Szalewski, M.; Balcerzak, A.; Kościesza, R.; Tarakowski, R.; Ptasznik, S.; Siegoczyński, R. M.

    2013-03-01

    The influence of high pressure on viscosity and compressibility of diacylglycerol (DAG) oil has been presented in this paper. The investigated DAG oil was composed of 82% of DAGs and 18% TAGs (triacylglycerols). The dynamic viscosity of DAG was investigated as a function of the pressure up to 400 MPa. The viscosity was measured by means of the surface acoustic wave method, where the acoustic waveguides were used as sensing elements. As the pressure was rising, the larger ultrasonic wave attenuation was observed, whereas amplitude decreased with the liquid viscosity augmentation. Measured changes of physical properties were most significant in the pressure range near the phase transition. Deeper understanding of DAG viscosity and compressibility changes versus pressure could shed more light on thermodynamic properties of edible oils.

  8. High Pressure X-Ray Diffraction Studies on Nanocrystalline Materials

    Science.gov (United States)

    Palosz, B.; Stelmakh, S.; Grzanka, E.; Gierlotka, S.; Pielaszek, R.; Bismayer, U.; Werner, S.; Palosz, W.

    2003-01-01

    Application of in situ high pressure powder diffraction technique for examination of specific structural properties of nanocrystals based on the experimental data of SiC nanocrystalline powders of 2 to 30 nrn diameter in diameter is presented. Limitations and capabilities of the experimental techniques themselves and methods of diffraction data elaboration applied to nanocrystals with very small dimensions (< 30 nm) are discussed. It is shown that due to the complex structure, constituting a two-phase, core/surface shell system, no unique lattice parameter value and, consequently, no unique compressibility coefficient can satisfactorily describe the behavior of nanocrystalline powders under pressure. We offer a tentative interpretation of the distribution of macro- and micro-strains in nanoparticles of different grain size.

  9. High pressure, high current, low inductance, high reliability sealed terminals

    Science.gov (United States)

    Hsu, John S [Oak Ridge, TN; McKeever, John W [Oak Ridge, TN

    2010-03-23

    The invention is a terminal assembly having a casing with at least one delivery tapered-cone conductor and at least one return tapered-cone conductor routed there-through. The delivery and return tapered-cone conductors are electrically isolated from each other and positioned in the annuluses of ordered concentric cones at an off-normal angle. The tapered cone conductor service can be AC phase conductors and DC link conductors. The center core has at least one service conduit of gate signal leads, diagnostic signal wires, and refrigerant tubing routed there-through. A seal material is in direct contact with the casing inner surface, the tapered-cone conductors, and the service conduits thereby hermetically filling the interstitial space in the casing interior core and center core. The assembly provides simultaneous high-current, high-pressure, low-inductance, and high-reliability service.

  10. In situ viscosity measurements of albite melt under high pressure

    CERN Document Server

    Funakoshi, K I; Terasaki, H

    2002-01-01

    The viscosities of albite (NaAlSi sub 3 O sub 8) melt under high pressures have been measured using an x-ray radiography falling sphere method with synchrotron radiation. This method has enabled us to determine the precise sinking velocity directly. Recent experiments of albite melt showed the presence of a viscosity minimum around 5 GPa (Poe et al 1997 Science 276 1245, Mori et al 2000 Earth Planet. Sci. Lett. 175 87). We present the results for albite melt up to 5.2 GPa at 1600 and 1700 deg. C. The viscosity minimum is clearly observed to be around 4.5 GPa, and it might be explained not by the change of the compression mechanism in albite melt but by change of the phase itself.

  11. High-Pressure Synthesis of a Pentazolate Salt

    Energy Technology Data Exchange (ETDEWEB)

    Steele, Brad A.; Stavrou, Elissaios; Crowhurst, Jonathan C.; Zaug, Joseph M.; Prakapenka, Vitali B.; Oleynik, Ivan I.

    2017-01-24

    The pentazolates, the last all-nitrogen members of the azole series, have been notoriously elusive for the last hundred years despite enormous efforts to make these compounds in either gas or condensed phases. Here, we report a successful synthesis of a solid state compound consisting of isolated pentazolate anions N5–, which is achieved by compressing and laser heating cesium azide (CsN3) mixed with N2 cryogenic liquid in a diamond anvil cell. The experiment was guided by theory, which predicted the transformation of the mixture at high pressures to a new compound, cesium pentazolate salt (CsN5). Electron transfer from Cs atoms to N5 rings enables both aromaticity in the pentazolates as well as ionic bonding in the CsN5 crystal. This work provides critical insight into the role of extreme conditions in exploring unusual bonding routes that ultimately lead to the formation of novel high nitrogen content species.

  12. HIGH PRESSURE PHASE EQUILIBRIUM: PREDICTION OF ESSENTIAL OIL SOLUBILITY

    Directory of Open Access Journals (Sweden)

    Lúcio CARDOZO-FILHO

    1997-12-01

    Full Text Available This work describes a method to predict the solubility of essential oils in supercritical carbon dioxide. The method is based on the formulation proposed in 1979 by Asselineau, Bogdanic and Vidal. The Peng-Robinson and Soave-Redlich-Kwong cubic equations of state were used with the van der Waals mixing rules with two interaction parameters. Method validation was accomplished calculating orange essential oil solubility in pressurized carbon dioxide. The solubility of orange essential oil in carbon dioxide calculated at 308.15 K for pressures of 50 to 70 bar varied from 1.7± 0.1 to 3.6± 0.1 mg/g. For same the range of conditions, experimental solubility varied from 1.7± 0.1 to 3.6± 0.1 mg/g. Predicted values were not very sensitive to initial oil composition.Este trabalho descreve uma metodologia para o cálculo da solubilidade de óleos essenciais em dióxido de carbono a altas pressões baseada na formulação proposta em 1979 por Asselineau, Bogdanic e Vidal. Foram utilizadas as equações cúbicas de estado de Peng-Robinson e Soave-Redlich-Kwong com regras de mistura de van der Waals com dois parâmetros de interação. O cálculo da solubilidade do óleo essencial de laranja em dióxido de carbono pressurizado foi usado para validação do método. A solubilidade calculada a 308,15 K para pressões entre 50 e 70 bar variou entre 1,5 e 4,1 mg/g. Valores experimentais para as mesmas condições variam entre 1,7± 0.1 a 3,6± 0.1 mg/g. Os valores preditos não são muito sensíveis à composição inicial do óleo essencial.

  13. Investigation of Highly Pressurized Two-Phase, Reacting Flow

    Science.gov (United States)

    1991-03-01

    single-stage gas gun built at the Ernst-Mach-lnstitut [101 is based upon earlier developments of Lord [14] and Wilkins and Carros [15]. A detailed...conditions approaching those of real guns are within reach of such gas guns [141. In 1963, Wilkins and Carros [151 reported on combustion tests performed with...and unmixed hydrogen and hydrogen resulted in severe pressure oscillations or even detonation corroborating the findings of Wilkins and Carros [15

  14. Evolutionary crystal structure prediction and novel high-pressure phases

    OpenAIRE

    Oganov, A. R.; Ma, Y.; Lyakhov, A. O.; Valle, M.; C. Gatti

    2010-01-01

    Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed "crystal structure prediction problem", and recently developed evolutionary algorithm USPEX (Universal Structure Predictor: Evolutionary Xtallography) made an important progress in solving it, enabling efficient and reliable prediction of structures with up...

  15. Phase transformations of amorphous semiconductor alloys under high pressures

    CERN Document Server

    Antonov, V E; Fedotov, V K; Harkunov, A I; Ponyatovsky, E G

    2002-01-01

    The paper reviews the results of experimental studies and thermodynamical modelling of metastable T-P diagrams of initially amorphous GaSb-Ge and Zn-Sb alloys which provide a new insight into the problem of pressure-induced amorphization.

  16. High pressure/high temperature thermogravimetric apparatus. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Calo, J.M.; Suuberg, E.M.

    1999-12-01

    The purpose of this instrumentation grant was to acquire a state-of-the-art, high pressure, high temperature thermogravimetric apparatus (HP/HT TGA) system for the study of the interactions between gases and carbonaceous solids for the purpose of solving problems related to coal utilization and applications of carbon materials. The instrument that we identified for this purpose was manufactured by DMT (Deutsche Montan Technologies)--Institute of Cokemaking and Coal Chemistry of Essen, Germany. Particular features of note include: Two reactors: a standard TGA reactor, capable of 1100 C at 100 bar; and a high temperature (HT) reactor, capable of operation at 1600 C and 100 bar; A steam generator capable of generating steam to 100 bar; Flow controllers and gas mixing system for up to three reaction gases, plus a separate circuit for steam, and another for purge gas; and An automated software system for data acquisition and control. The HP/TP DMT-TGA apparatus was purchased in 1996 and installed and commissioned during the summer of 1996. The apparatus was located in Room 128 of the Prince Engineering Building at Brown University. A hydrogen alarm and vent system were added for safety considerations. The system has been interfaced to an Ametek quadruple mass spectrometer (MA 100), pumped by a Varian V250 turbomolecular pump, as provided for in the original proposed. With this capability, a number of gas phase species of interest can be monitored in a near-simultaneous fashion. The MS can be used in a few different modes. During high pressure, steady-state gasification experiments, it is used to sample, measure, and monitor the reactant/product gases. It can also be used to monitor gas phase species during nonisothermal temperature programmed reaction (TPR) or temperature programmed desorption (TPD) experiments.

  17. 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

  18. 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.

  19. Experimental investigations of melting at ultra-high pressures and temperatures

    Science.gov (United States)

    Kavner, Abby

    The laser-heated diamond anvil cell is an important experimental tool used to access the high pressures and temperatures existing in the interior of the Earth and other planets. The ability to measure a temperature at high pressures is established, and the melting curves of elemental platinum and a complex aggregate, Allende meteorite, are determined. The melting curve of platinum was determined using a laser-heated diamond anvil cell in the pressure range of 12 to 70 GPa. The melting temperature at a given pressure is bracketed by a combination of visual observations and corresponding temperature measurements. The complete melting curve is built up from a series of melting experiments as a function of pressure, performed under different experimental conditions in the diamond cell; however, the placement of the phase boundary is inherently uncertain, due to an experimental "region of indifference" as the phase boundary is approached. To quantify the uncertainties, a statistical method using the logistic model is presented to provide best-fit phase boundaries to the platinum melting data, and can be generalized to fit phase boundary data of any sort. The high-pressure high-temperature phase diagram of Allende meteorite, a chondritic meteorite serving as a model of a primordial terrestrial planet, was investigated in the pressure and temperature ranges of 15 to 70 GPa and 1000 to 4000 K. The melting curve determined here overlaps and is in excellent agreement with previous piston-cylinder and multi-anvil measurements on the same material (Agee, et al., 1995). X-ray diffraction analysis of phases quenched from high pressure and temperature, and high pressure phases both before and after heating, are in good agreement with previous work. The phase diagram of Allende meteorite can be used to constrain events in the early geological evolution of the terrestrial planets.

  20. In-situ high-pressure x-ray diffraction study of zinc ferrite nanoparticles

    Science.gov (United States)

    Ferrari, S.; Kumar, R. S.; Grinblat, F.; Aphesteguy, J. C.; Saccone, F. D.; Errandonea, D.

    2016-06-01

    We have studied the high-pressure structural behavior of zinc ferrite (ZnFe2O4) nanoparticles by powder X-ray diffraction measurements up to 47 GPa. We found that the cubic spinel structure of ZnFe2O4 remains up to 33 GPa and a phase transition is induced beyond this pressure. The high-pressure phase is indexed to an orthorhombic CaMn2O4-type structure. Upon decompression the low- and high-pressure phases coexist. The compressibility of both structures was also investigated. We have observed that the lattice parameters of the high-pressure phase behave anisotropically upon compression. Further, we predict possible phase transition around 55 GPa. For comparison, we also studied the compression behavior of magnetite (Fe3O4) nanoparticles by X-ray diffraction up to 23 GPa. Spinel-type ZnFe2O4 and Fe3O4 nanoparticles have a bulk modulus of 172 (20) GPa and 152 (9) GPa, respectively. This indicates that in both cases the nanoparticles do not undergo a Hall-Petch strengthening.

  1. Effects of high pressure on the microstructure and hardness of a Cu-Zn alloy

    Institute of Scientific and Technical Information of China (English)

    ZHAO Jun; LIU Lin; YANG Jingru; PENG Guirong; LIU Jianhua; ZHANG Ruijun; XING Guangzhong

    2008-01-01

    The microstructure of a Cu-Zn alloy treated under different high pressures was investigated by means of metallographic,scanning electron microscope (SEM),energy dispersive spectrometer (EDS),and X-ray diffraction (XRD),and the hardness of the Cu-Zn alloy was also measured.The results show that the a phase with a smaller grain size,different shapes,and random distribution appears in the Cu-Zn alloy during the solid-state phase transformation generation in the temperature range of 25-750℃ and the pressure range of 0-6 GPa.The amount of residual α phase in the microstructure decreases and then increases with increasing pressure.Under a high pressure of 3 GPa,the least volume fraction of residual α phase was obtained,and under a high pressure of 6 GPa,the changes of the microstructure of the Cu-Zn alloy were not obvious.In addition,high pressure can increase the hardness of the Cu-Zn alloy,but it cannot generate any new phase.

  2. Dome-shaped magnetic order competing with high-temperature superconductivity at high pressures in FeSe.

    Science.gov (United States)

    Sun, J P; Matsuura, K; Ye, G Z; Mizukami, Y; Shimozawa, M; Matsubayashi, K; Yamashita, M; Watashige, T; Kasahara, S; Matsuda, Y; Yan, J-Q; Sales, B C; Uwatoko, Y; Cheng, J-G; Shibauchi, T

    2016-07-19

    The coexistence and competition between superconductivity and electronic orders, such as spin or charge density waves, have been a central issue in high transition-temperature (Tc) superconductors. Unlike other iron-based superconductors, FeSe exhibits nematic ordering without magnetism whose relationship with its superconductivity remains unclear. Moreover, a pressure-induced fourfold increase of Tc has been reported, which poses a profound mystery. Here we report high-pressure magnetotransport measurements in FeSe up to ∼15 GPa, which uncover the dome shape of magnetic phase superseding the nematic order. Above ∼6 GPa the sudden enhancement of superconductivity (Tc≤38.3 K) accompanies a suppression of magnetic order, demonstrating their competing nature with very similar energy scales. Above the magnetic dome, we find anomalous transport properties suggesting a possible pseudogap formation, whereas linear-in-temperature resistivity is observed in the normal states of the high-Tc phase above 6 GPa. The obtained phase diagram highlights unique features of FeSe among iron-based superconductors, but bears some resemblance to that of high-Tc cuprates.

  3. High-pressure structural behaviour of Cu0.5Fe0.5Cr2S4

    DEFF Research Database (Denmark)

    Waśkowska, A.; Gerward, Leif; Staun Olsen, J.

    2013-01-01

    -pressure behaviour. We report here the first experimental and theoretical determinations of the bulk modulus: B0=106(2)GPa and B′'0=4.0 (experimental), and B0=96GPa and B′0=3.9 (calculated). Moreover, a pressure-induced structural and electronic phase transformation occurs at 14.5GPa accompanied by a volume collapse......The structural behaviour of Cu0.5Fe0.5Cr2S4 has been studied experimentally and theoretically at pressures up to 44GPa. The experiments are supported by density functional calculations using the full-potential linear muffin-tin orbital method for investigating ground state properties and high...... of about 6%. Tentatively, the high-pressure phase is assigned the defect NiAs structure of Cr3S4 type with space group I2/m (12). The mechanism of the phase transition is explained by a Jahn–Teller type distortion, associated with geometrical frustration and magnetic spin changes....

  4. High pressure electrides: a predictive chemical and physical theory.

    Science.gov (United States)

    Miao, Mao-Sheng; Hoffmann, Roald

    2014-04-15

    Electrides, in which electrons occupy interstitial regions in the crystal and behave as anions, appear as new phases for many elements (and compounds) under high pressure. We propose a unified theory of high pressure electrides (HPEs) by treating electrons in the interstitial sites as filling the quantized orbitals of the interstitial space enclosed by the surrounding atom cores, generating what we call an interstitial quasi-atom, ISQ. With increasing pressure, the energies of the valence orbitals of atoms increase more significantly than the ISQ levels, due to repulsion, exclusion by the atom cores, effectively giving the valence electrons less room in which to move. At a high enough pressure, which depends on the element and its orbitals, the frontier atomic electron may become higher in energy than the ISQ, resulting in electron transfer to the interstitial space and the formation of an HPE. By using a He lattice model to compress (with minimal orbital interaction at moderate pressures between the surrounding He and the contained atoms or molecules) atoms and an interstitial space, we are able to semiquantitatively explain and predict the propensity of various elements to form HPEs. The slopes in energy of various orbitals with pressure (s > p > d) are essential for identifying trends across the entire Periodic Table. We predict that the elements forming HPEs under 500 GPa will be Li, Na (both already known to do so), Al, and, near the high end of this pressure range, Mg, Si, Tl, In, and Pb. Ferromagnetic electrides for the heavier alkali metals, suggested by Pickard and Needs, potentially compete with transformation to d-group metals.

  5. High-pressure structure and elastic properties of tantalum single crystal: First principles investigation

    Science.gov (United States)

    Gu, Jian-Bing; Wang, Chen-Ju; Zhang, Wang-Xi; Sun, Bin; Liu, Guo-Qun; Liu, Dan-Dan; Yang, Xiang-Dong

    2016-12-01

    Since knowledge of the structure and elastic properties of Ta at high pressures is critical for addressing the recent controversies regarding the high-pressure stable phase and elastic properties, we perform a systematical study on the high-pressure structure and elastic properties of the cubic Ta by using the first-principles method. Results show that the initial body-centered cubic phase of Ta remains stable even up to 500 GPa and the high-pressure elastic properties are excellently consistent with the available experimental results. Besides, the high-pressure sound velocities of the single- and poly-crystals Ta are also calculated based on the elastic constants, and the predications exhibit good agreement with the existing experimental data. Project supported by the Basic and Frontier Technical Research Project of Henan Province, China (Grant No. 152300410228), the University Innovation Team Project in Henan Province, China (Grant No. 15IRTSTHN004), and the Key Scientific Research Project of Higher Education of Henan Province, China (Grant No. 17A140014).

  6. Nanocomposite Thermolectric Materials by High Pressure Powder Consolidation Manufacturing Project

    Data.gov (United States)

    National Aeronautics and Space Administration — In response to NASA's need to develop advanced nanostructured thermolectric materials, UTRON is proposing an innovative high pressure powder consolidation...

  7. Functional Sub-states by High-pressure Macromolecular Crystallography.

    Science.gov (United States)

    Dhaussy, Anne-Claire; Girard, Eric

    2015-01-01

    At the molecular level, high-pressure perturbation is of particular interest for biological studies as it allows trapping conformational substates. Moreover, within the context of high-pressure adaptation of deep-sea organisms, it allows to decipher the molecular determinants of piezophily. To provide an accurate description of structural changes produced by pressure in a macromolecular system, developments have been made to adapt macromolecular crystallography to high-pressure studies. The present chapter is an overview of results obtained so far using high-pressure macromolecular techniques, from nucleic acids to virus capsid through monomeric as well as multimeric proteins.

  8. Nanocomposite Thermolectric Materials by High Pressure Powder Consolidation Manufacturing Project

    Data.gov (United States)

    National Aeronautics and Space Administration — In response to NASA's need to develop advanced nanostructured thermolectric materials, UTRON is proposing an innovative high pressure powder consolidation...

  9. High-pressure high-temperature decomposition of CeCoGa to the Laves phases CeCo{sub 0.58}Ga{sub 1.42}, CeCo{sub 0.72}Ga{sub 1.28}, and CeCo{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Niehaus, Oliver; Rodewald, Ute C.; Heying, Birgit; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Heymann, Gunter; Huppertz, Hubert [Innsbruck Univ. (Austria). Inst. fuer Allgemeine, Anorganische und Theoretische Chemie

    2016-07-01

    The monoclinic intermediate-valent gallide CeCoGa decomposes under high-pressure (HP) (9.5 GPa) high-temperature (HT) (1470 K) conditions into the Laves phases CeCo{sub 0.58}Ga{sub 1.42} (MgCu{sub 2} type), CeCo{sub 0.72}Ga{sub 1.28} (MgZn{sub 2} type; major product phase), and CeCo{sub 2} (MgCu{sub 2} type). The structures of the ternary Laves phases were refined from single crystal X-ray diffractometer data: Fd anti 3m, a=778.3(1) pm, wR2=0.0310, 63 F{sup 2} values, five variables for CeCo{sub 0.58(3)}Ga{sub 1.42(3)} and P6{sub 3}/mmc, a=547.24(5), c=858.76(7) pm, wR2=0.1009, 195 F{sup 2} values, 13 variables for CeCo{sub 0.72(1)}Ga{sub 1.28(1)}. Partial substitution of cobalt by gallium leads to a significant increase of the distances within the tetrahedral network: 253 pm Co-Co in CeCo{sub 2} as compared to 275 pm in CeCo{sub 0.58(3)}Ga{sub 1.42(3)} and 265-277 pm in CeCo{sub 0.72(1)}Ga{sub 1.28(1)}. The crystal chemical consequences are briefly discussed.

  10. Probing Hydrogen Diffusion under High Pressure

    Science.gov (United States)

    Bove, L. E.; Klotz, S.; Strassle, T.; Saitta, M.

    2012-12-01

    volume HP press can be now warmed up to 600K and the peculiar geometry of the gasket assure an excellent signal to background ratio. This new device has been recently settled up on neutron scattering facilities (PSI, ILL), successfully showing that very high quality data can be obtained on liquid water, and more generally on hydrogenated liquids dynamics under high pressure. Some new exciting results on the diffusion mechanism in hot dense water will be presented [9]. Possible future implementation of the device to reach the 20GPa and 1000K conditions will be also discussed. References [1] C. Cavazzoni et al., Science 283, 44 (1999) ; T. Guillot, Science 286 (1999), 72 . 77. [2] Some of the most active groups in this field are the Geophysical Laboratory (USA), Lawrence Livermore National Laboratory (USA), CEA/DAM (France) and the Bayerisches Geoinstitut (Allemagne). [3] Klotz S et al, Phys. Rev. Lett. 96 149602, 2006. [4] Nelmes R J Nature Phys. 2 414, 2006. [5] S. Klotz, L. Bove et al., Nature Mat. 8, 405 (2009). [6] L.E. Bove et al., Phys. Rev. Lett., 106 (2011) . [7] L. E. Bove et al., Phys. Appl. Lett., in preparation (2012). [8] A. Cunsolo et al., Journal of Chem. Phys. 124, 084503 (2006). [9] L.E. Bove et al., Phys. Rev. Lett., submitted (2012) .

  11. Stability of very-high pressure arc discharges against perturbations of the electron temperature

    Energy Technology Data Exchange (ETDEWEB)

    Benilov, M. S. [Departamento de Fisica, Ciencias Exactas e Engenharia, Universidade da Madeira, Largo do Municipio, Funchal 9000 (Portugal); Hechtfischer, U. [Philips Lighting, BU Automotive Lamps, Technology, Philipsstrasse 8, Aachen 52068 (Germany)

    2012-04-01

    We study the stability of the energy balance of the electron gas in very high-pressure plasmas against longitudinal perturbations, using a local dispersion analysis. After deriving a dispersion equation, we apply the model to a very high-pressure (100 bar) xenon plasma and find instability for electron temperatures, T{sub e}, in a window between 2400 K and 5500-7000 K x 10{sup 3} K, depending on the current density (10{sup 6}-10{sup 8} A/m{sup 2}). The instability can be traced back to the Joule heating of the electron gas being a growing function of T{sub e}, which is due to a rising dependence of the electron-atom collision frequency on T{sub e}. We then analyze the T{sub e} range occurring in very high-pressure xenon lamps and conclude that only the near-anode region exhibits T{sub e} sufficiently low for this instability to occur. Indeed, previous experiments have revealed that such lamps develop, under certain conditions, voltage oscillations accompanied by electromagnetic interference, and this instability has been pinned down to the plasma-anode interaction. A relation between the mechanisms of the considered instability and multiple anodic attachments of high-pressure arcs is discussed.

  12. High pressure X-ray diffraction study of SrMnO3 perovskite

    Institute of Scientific and Technical Information of China (English)

    LIU Ying-Xin; QIN Shan; WU Xiang; JIANG Jian-Zhong; Kikegawa Takumi; SHI Guang-Hai

    2011-01-01

    Using a diamond anvil cell device and synchrotron radiation, the in-situ high-pressure structure of SrMnO 3 has been investigated. At pressure up to 28.6 GPa, no pressure-induced phase transition is observed. The lattice parameters as a function of pressu

  13. Metal additive manufacturing of a high-pressure micro-pump

    NARCIS (Netherlands)

    Wits, Wessel W.; Weitkamp, Sander J.; Es, van J.

    2013-01-01

    For the thermal control of future space applications pumped two-phase loops are an essential part to handle the increasing thermal power densities. This study investigates the design of a reliable, leak tight, low-weight and high-pressure micro-pump for small satellite applications. The developed mi

  14. Metal additive manufacturing of a high-pressure micro-pump

    NARCIS (Netherlands)

    Wits, Wessel Willems; Weitkamp, Sander J.; van Es, J.; van Es, Johannes

    2013-01-01

    For the thermal control of future space applications pumped two-phase loops are an essential part to handle the increasing thermal power densities. This study investigates the design of a reliable, leak tight, low-weight and high-pressure micro-pump for small satellite applications. The developed

  15. Progress in high pressure EDXD system and research at Beijing Synchrotron Radiation Facility

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The synchrotron radiation from a new wiggler of BEPC has been used to high pressure research. Upgraded DAC apparatus and EDXD system have been operated to determine the pressure-induced phase transition of materials at BSRF since June 1998. The improved performance of the system and the preliminary results of the research were described.

  16. Shock Effects and High Pressure Polymorphs in Polymict Eucrite Northwest Africa 10658

    Science.gov (United States)

    Fudge, C.; Wittmann, A.; Garvie, L. A. J.; Sharp, T. G.

    2016-08-01

    We report the presence of coesite in polymict eucrite NWA 10658. High pressure silica phases have previously been described to coexist with silica glass in the Béréba eucrite. We will present data from transmission electron microscope investigations.

  17. Method transfer from high-pressure liquid chromatography to ultra-high-pressure liquid chromatography. II. Temperature and pressure effects.

    Science.gov (United States)

    Åsberg, Dennis; Samuelsson, Jörgen; Leśko, Marek; Cavazzini, Alberto; Kaczmarski, Krzysztof; Fornstedt, Torgny

    2015-07-03

    The importance of the generated temperature and pressure gradients in ultra-high-pressure liquid chromatography (UHPLC) are investigated and compared to high-pressure liquid chromatography (HPLC). The drug Omeprazole, together with three other model compounds (with different chemical characteristics, namely uncharged, positively and negatively charged) were used. Calculations of the complete temperature profile in the column at UHPLC conditions showed, in our experiments, a temperature difference between the inlet and outlet of 16 °C and a difference of 2 °C between the column center and the wall. Through van't Hoff plots, this information was used to single out the decrease in retention factor (k) solely due to the temperature gradient. The uncharged solute was least affected by temperature with a decrease in k of about 5% while for charged solutes the effect was more pronounced, with k decreases up to 14%. A pressure increase of 500 bar gave roughly 5% increase in k for the uncharged solute, while omeprazole and the other two charged solutes gave about 25, 20 and 15% increases in k, respectively. The stochastic model of chromatography was applied to estimate the dependence of the average number of adsorption/desorption events (n) and the average time spent by a molecule in the stationary phase (τs) on temperature and pressure on peak shape for the tailing, basic solute. Increasing the temperature yielded an increase in n and decrease in τs which resulted in less skew at high temperatures. With increasing pressure, the stochastic modeling gave interesting results for the basic solute showing that the skew of the peak increased with pressure. The conclusion is that pressure effects are more pronounced for both retention and peak shape than the temperature effects for the polar or charged compounds in our study.

  18. Monoclinic high-pressure polymorph of AlOOH predicted from first principles

    Science.gov (United States)

    Zhong, Xin; Hermann, Andreas; Wang, Yanchao; Ma, Yanming

    2016-12-01

    Aluminum oxide hydroxide, AlOOH, is a prototypical hydrous mineral in the geonomy. The study of the high-pressure phase evolution of AlOOH is of fundamental importance in helping to understand the role of hydrous minerals in the water storage and transport in Earth, as in other planets. Here, we have systematically investigated the high-pressure phase diagram of AlOOH up to 550 GPa using the efficient crystal structure analysis by particle swarm optimization (CALYPSO) algorithm in conjunction with first principles calculations. We predict a peculiar monoclinic phase (space group P 21/c , 16 atoms/cell, Z =4 ) as the most stable phase for AlOOH above 340 GPa. The occurrence of this new phase results in the breakup of symmetric linear O-H-O hydrogen bonds into asymmetric, bent O-H-O linkages and in sevenfold coordinated metal cations. The new P 21/c phase turns out to be a universal high-pressure phase in group 13 oxide hydroxides, and stable for both compressed GaOOH and InOOH. The formation of the new phase in all compounds is favored by volume reduction due to denser packing.

  19. A high-pressure van der Waals compound in solid nitrogen-helium mixtures

    Science.gov (United States)

    Vos, W. L.; Finger, L. W.; Hemley, R. J.; Hu, J. Z.; Mao, H. K.; Schouten, J. A.

    1992-01-01

    A detailed diamond anvil-cell study using synchrotron X-ray diffraction, Raman scattering, and optical microscopy has been conducted for the He-N system, with a view to the weakly-bound van der Waals molecule interactions that can be formed in the gas phase. High pressure is found to stabilize the formation of a stoichiometric, solid van der Waals compound of He(N2)11 composition which may exemplify a novel class of compounds found at high pressures in the interiors of the outer planets and their satellites.

  20. The Working Principle and Use of High Pressures in the Food Industry

    OpenAIRE

    Karlović, S.; Brnčić, M.; Ježek, D.; Tripalo, B.; Bosiljkov, T.

    2010-01-01

    High pressure in the food industry, as a new non-thermal method, is applied in many phases of food processing. This new non-thermal technology was developed in the 1990s. The main advantages of high-pressure processing are in the short time of processing which is between a few seconds and 30 minutes. Processing of solid or liquid food products with or without packaginghappens in the temperature interval 5 – 90 °C, and pressures 50 – 1000 MPa. The driving pressure is distributed uniformly thro...