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Sample records for high-pressure structural configurations

  1. High-pressure structures of methane hydrate

    International Nuclear Information System (INIS)

    Hirai, H; Uchihara, Y; Fujihisa, H; Sakashita, M; Katoh, E; Aoki, K; Yamamoto, Y; Nagashima, K; Yagi, T

    2002-01-01

    Three high-pressure structures of methane hydrate, a hexagonal structure (str. A) and two orthorhombic structures (str. B and str. C), were found by in situ x-ray diffractometry and Raman spectroscopy. The well-known structure I (str. I) decomposed into str. A and fluid at 0.8 GPa. Str. A transformed into str. B at 1.6 GPa, and str. B further transformed into str. C at 2.1 GPa which survived above 7.8 GPa. The fluid solidified as ice VI at 1.4 GPa, and the ice VI transformed to ice VII at 2.1 GPa. The bulk moduli, K 0 , for str. I, str. A, and str. C were calculated to be 7.4, 9.8, and 25.0 GPa, respectively

  2. High pressure studies of configuration interaction and crystal field effects in Sm2+

    International Nuclear Information System (INIS)

    Shen, Y.; Bray, K.L.

    1998-01-01

    Full text: Divalent rare earth ions are interesting luminescence centres because of the low energy of the excited 4f n-1 5d 1 configuration relative to the 4f n ground configuration. The low energy difference between these two configurations leads to two principle effects which distinguish the luminescence properties of divalent rare earth ions from those of trivalent rare earth ions. First, a significant amount of 5d state mixing into the electronic states of the 4f n configuration occurs and second, the thermal activation barrier to 4f n → 4f n-1 5d 1 crossing is greatly reduced. The first effect introduces opposite parity character into the emitting levels of divalent rare earth ions and acts to shorten lifetimes and increase f-f luminescence intensity, while the second effect acts to enhance thermal quenching of 4f n excited electronic states closest in energy to the 4f n-1 5d 1 configuration. The interaction between the 4f n and 4f n-1 5d 1 configurations and crystal field properties are typically studied by considering the luminescence properties of divalent rare earth ions in a series of host crystals. We are currently developing a new approach, based on high pressure luminescence spectroscopy, for understanding con-figuration interaction and crystal field properties of divalent rare earth ions. The strategy of our approach is to use high pressure as a tool of structural perturbation. By applying hydrostatic pressure to solids, we have an opportunity to continuously vary the nearest neighbour coordination environment of divalent rare earth dopants. Our general goal is to correlate pressure-induced changes in local structure with pressure-induced changes in luminescence properties in an attempt to better understand structure-property-composition relations in solid state luminescent materials. In this paper we present recent results on Sm 2+ in a series of MFCl (M = Sr, Ba, Ca) host lattices. Luminescence spectra and decay properties as a function of

  3. High pressure orthorhombic structure of CuInSe2

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  4. Magnetic structures of erbium under high pressure

    DEFF Research Database (Denmark)

    Kawano, S.; Lebech, B.; Achiwa, N.

    1993-01-01

    Neutron diffraction studies of the magnetic structures of erbium metal at 4.5 K and 11.5 kbar hydrostatic pressure have revealed that the transition to a conical structure at low temperatures is suppressed and that the cycloidal structure, with modulation vector Q congruent-to (2/7 2pi/c)c persists...

  5. Drilling Performance of Rock Drill by High-Pressure Water Jet under Different Configuration Modes

    Directory of Open Access Journals (Sweden)

    Songyong Liu

    2017-01-01

    Full Text Available In the rock drilling progress, the resistant force results in tools failure and the low drilling efficiency; thus, it is necessary to reduce the tools failure and enhance the drilling efficiency. In this paper, different configuration modes of drilling performance assisted with water jet are explored based on the mechanism and experiment analysis of rock drilling assisted with water jet. Moreover, the rotary sealing device with high pressure is designed to achieve the axial and rotation movement simultaneously as well as good sealing effect under high-pressure water jet. The results indicate that the NDB and NFB have better effects on drilling performance compared with that of NSB. Moreover, the high-pressure water jet is helpful not only to reduce the drill rod deflection, but also to reduce the probability of drill rod bending and improve the drill rod service life.

  6. Electronic structure and optical properties of AIN under high pressure

    International Nuclear Information System (INIS)

    Li Zetao; Dang Suihu; Li Chunxia

    2011-01-01

    We have calculated the electronic structure and optical properties of Wurtzite structure AIN under different high pressure with generalized gradient approximation (GGA) in this paper. The total energy, density of state, energy band structure and optical absorption and reflection properties under high pressure are calculated. By comparing the changes of the energy band structure, we obtained AIN phase transition pressure for 16.7 GPa, which is a direct band structure transforming to an indirect band structure. Meanwhile, according to the density of states distribution and energy band structure, we analyzed the optical properties of AIN under high-pressure, the results showed that the absorption spectra moved from low-energy to high-energy. (authors)

  7. Model of Structural Fragmentation Induced by High Pressure Torsion

    Czech Academy of Sciences Publication Activity Database

    Kratochvíl, J.; Kružík, Martin; Sedláček, R.

    2010-01-01

    Roč. 25, č. 1 (2010), s. 88-98 ISSN 1606-5131 Institutional research plan: CEZ:AV0Z10750506 Keywords : High-pressure torsion * intergranular glide * homogeneous deformation mode Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.649, year: 2010 http://library.utia.cas.cz/separaty/2010/MTR/kruzik-model of structural fragmentation induced by high pressure torsion.pdf

  8. A hydronitrogen solid: high pressure ab initio evolutionary structure searches

    International Nuclear Information System (INIS)

    Hu Anguang; Zhang Fan

    2011-01-01

    High pressure ab initio evolutionary structure searches resulted in a hydronitrogen solid with a composition of (NH) 4 . The structure searches also provided two molecular isomers, ammonium azide (AA) and trans-tetrazene (TTZ) which were previously discovered experimentally and can be taken as molecular precursors for high pressure synthesis of the hydronitrogen solid. The computed pressure versus enthalpy diagram showed that the transformation pressure to the hydronitrogen solid is 36 GPa from AA and 75 GPa from TTZ. Its metastability was analyzed by the phonon dispersion spectrum and room-temperature vibrational density of state together with the transformation energy barrier back to molecular phases at 298 K. The predicted energy barrier of 0.21 eV/atom means that the proposed hydronitrogen solid should be very stable at ambient conditions. (fast track communication)

  9. High Pressure Oxydesulphurisation of Coal—Effect of Oxidizing Agent, Solvent, Shear and Agitator Configuration

    Directory of Open Access Journals (Sweden)

    Moinuddin Ghauri

    2016-06-01

    Full Text Available The ambient temperature high pressure oxydesulphurisation technique was investigated to reduce the sulphur content. Prince of Wales coal was chosen for this study. The focus of the study was to investigate the reduction of both pyritic and organic sulphur while changing the KMnO4/Coal ratio, agitation speed, agitator configuration, and shear. The effect of different concentrations of acetone as a solvent and effect of particle size on the sulphur removal was also studied by a series of experimental runs at ambient temperature. Heating value recovery was found to be increased with the decreased KMnO4/Coal ratio and with decreased acetone concentration. It was found that sulphur removal was enhanced with the increase in shear using a turbine impeller. The effect of particle size was more significant on the pyritic sulphur removal as compared to the organic sulphur removal while heating value recovery was found to increase with decreased desulphurization tome for both, under atmospheric and high pressure.

  10. High pressure structural studies on nanophase praseodymium oxide

    International Nuclear Information System (INIS)

    Saranya, L.; Chandra Shekar, N.V.; Amirthapandian, S.; Hussain, Shamima; Arulraj, A.; Sahu, P. Ch.

    2014-01-01

    The phase stability of nanocrystalline Pr 2 O 3 has been investigated under pressure by in-situ high pressure X-ray diffraction using Mao-Bell type diamond anvil cell. The ambient structure and phase of the praseodymium oxide have been resolved unambiguously using x-ray diffraction, SEM and TEM techniques. Under the action of pressure the cubic phase of the system is retained up to 15 GPa. This is unusual as other isostructural rare earth oxides show structural transformations even at lower pressures. From the best fit to the P–V data with the Murnaghan equation of state yields a bulk modulus of 171 GPa

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

    OpenAIRE

    McMahon, Jeffrey M.

    2011-01-01

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

  12. High-pressure structural behaviour of nanocrystalline Ge

    International Nuclear Information System (INIS)

    Wang, H; Liu, J F; He, Y; Wang, Y; Chen, W; Jiang, J Z; Olsen, J Staun; Gerward, L

    2007-01-01

    The equation of state and the pressure of the I-II transition have been studied for nanocrystalline Ge using synchrotron x-ray diffraction. The bulk modulus and the transition pressure increase with decreasing particle size for both Ge-I and Ge-II, but the percentage volume collapse at the transition remains constant. Simplified models for the high-pressure structural behaviour are presented, based on the assumption that a large fraction of the atoms reside in grain boundary regions of the nanocrystalline material. The interface structure plays a significant role in affecting the transition pressure and the bulk modulus

  13. High pressure structural phase transition of neodymium mono pnictides

    International Nuclear Information System (INIS)

    Pagare, Gitanjali; Ojha, P.; Sanyal, S.P.; Aynyas, Mahendra

    2007-01-01

    We have investigated theoretically the high-pressure structural phase transition of two neodymium mono NdX (X=As, Sb) using an interionic potential theory with necessary modification to include the effect of Coulomb screening by the delocalized f electrons of Nd ion. These compounds exhibits first order crystallographic phase transition from their NaCl (B 1 ) phase to body centered tetragonal (BCT) at 27 GPa and 15.3 GPa respectively. We also calculated the Nd-Nd distance as a function of pressure. (author)

  14. Development of a remote inspection robot for high pressure structures

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jae C.; Kim, Jae H.; Choi, Yu R.; Moon, Soon S

    1999-10-01

    The high pressure structures in industrial plants must be periodically inspected for ensure their safety. Currently, the examination of them is manually performed by human inspectors, and there are many restrictions to examine the large containers which enclose dangerous chemicals or radioactive materials. We developed a remotely operated robot to examine these structures using recent mobile robot and computer technologies. Our robot has two magnetic caterpillars that make the robot can adhere to the structures made of steel like materials. The robot moves to the position for examination, and scans that position using ultrasonic probes equipped on it's arm, and transmits the result to the inspector according to his/her commands. Without building any auxiliary structures the robot can inspect the places where manual inspection can't reach. Therefore the robot can make shortening the inspection time as well as preventing the inspector from an accident. (author)

  15. Development of a remote inspection robot for high pressure structures

    International Nuclear Information System (INIS)

    Lee, Jae C.; Kim, Jae H.; Choi, Yu R.; Moon, Soon S.

    1999-10-01

    The high pressure structures in industrial plants must be periodically inspected for ensure their safety. Currently, the examination of them is manually performed by human inspectors, and there are many restrictions to examine the large containers which enclose dangerous chemicals or radioactive materials. We developed a remotely operated robot to examine these structures using recent mobile robot and computer technologies. Our robot has two magnetic caterpillars that make the robot can adhere to the structures made of steel like materials. The robot moves to the position for examination, and scans that position using ultrasonic probes equipped on it's arm, and transmits the result to the inspector according to his/her commands. Without building any auxiliary structures the robot can inspect the places where manual inspection can't reach. Therefore the robot can make shortening the inspection time as well as preventing the inspector from an accident. (author)

  16. High pressure structural studies on nanophase praseodymium oxide

    Energy Technology Data Exchange (ETDEWEB)

    Saranya, L. [Jamal Mohamed College, Tiruchirapalli 620020, Tamil Nadu (India); Chandra Shekar, N.V., E-mail: chandru@igcar.gov.in [Condensed Matter Physics Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu (India); Amirthapandian, S. [Materials Physics Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu (India); Hussain, Shamima [UGC-DAE-CSR node, Kokilamedu 603103, Tamil Nadu (India); Arulraj, A.; Sahu, P. Ch. [Condensed Matter Physics Division, Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu (India)

    2014-09-15

    The phase stability of nanocrystalline Pr{sub 2}O{sub 3} has been investigated under pressure by in-situ high pressure X-ray diffraction using Mao-Bell type diamond anvil cell. The ambient structure and phase of the praseodymium oxide have been resolved unambiguously using x-ray diffraction, SEM and TEM techniques. Under the action of pressure the cubic phase of the system is retained up to 15 GPa. This is unusual as other isostructural rare earth oxides show structural transformations even at lower pressures. From the best fit to the P–V data with the Murnaghan equation of state yields a bulk modulus of 171 GPa.

  17. Predicted crystal structures of molybdenum under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Bing; Zhang, Guang Biao [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Wang, Yuan Xu, E-mail: wangyx@henu.edu.cn [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Institute of Applied Physics, Guizhou Normal College, Guiyang 550018 (China)

    2013-04-15

    Highlights: ► A double-hexagonal close-packed (dhcp) structure of molybdenum is predicted. ► Calculated acoustic velocity confirms the bcc–dhcp phase transition at 660 GPa. ► The valence electrons of dhcp Mo are mostly localized in the interstitial sites. -- Abstract: The high-pressure structures of molybdenum (Mo) at zero temperature have been extensively explored through the newly developed particle swarm optimization (PSO) algorithm on crystal structural prediction. All the experimental and earlier theoretical structures were successfully reproduced in certain pressure ranges, validating our methodology in application to Mo. A double-hexagonal close-packed (dhcp) structure found by Mikhaylushkin et al. (2008) [12] is confirmed by the present PSO calculations. The lattice parameters and physical properties of the dhcp phase were investigated based on first principles calculations. The phase transition occurs only from bcc phase to dhcp phase at 660 GPa and at zero temperature. The calculated acoustic velocities also indicate a transition from the bcc to dhcp phases for Mo. More intriguingly, the calculated density of states (DOS) shows that the dhcp structure remains metallic. The calculated electron density difference (EDD) reveals that its valence electrons are localized in the interstitial regions.

  18. Band structure of CdTe under high pressure

    International Nuclear Information System (INIS)

    Jayam, Sr. Gerardin; Nirmala Louis, C.; Amalraj, A.

    2005-01-01

    The band structures and density of states of cadmium telluride (CdTe) under various pressures ranging from normal to 4.5 Mbar are obtained. The electronic band structure at normal pressure of CdTe (ZnS structure) is analyzed and the direct band gap value is found to be 1.654 eV. CdTe becomes metal and superconductor under high pressure but before that it undergoes structural phase transition from ZnS phase to NaCl phase. The equilibrium lattice constant, bulk modulus and the phase transition pressure at which the compounds undergo structural phase transition from ZnS to NaCl are predicted from the total energy calculations. The density of states at the Fermi level (N(E F )) gets enhanced after metallization, which leads to the superconductivity in CdTe. In our calculation, the metallization pressure (P M = 1.935 Mbar) and the corresponding reduced volume ((V/V 0 ) M = 0.458) are estimated. Metallization occurs via direct closing of band gap at Γ point. (author)

  19. High-pressure structure of Pb-based relaxor ferroelectrics

    Energy Technology Data Exchange (ETDEWEB)

    Maier, Bernd J.; Mihailova, Boriana; Paulmann, Carsten; Welsch, Anna-Maria; Bismayer, Ulrich [Mineralogisch-Petrographisches Institut, Universitaet Hamburg (Germany); Angel, Ross J. [Crystallography Laboratory, Virgina Tech, Blacksburg (United States); Marshall, William G. [ISIS Neutron Facility, STFC Rutherford Appleton Laboratory, Chilton, Didcot, Oxon (United Kingdom); Engel, Jens M. [Institut fuer Werkstoffwissenschaft, Technische Universitaet Dresden (Germany); Gospodinov, Marin [Institute of Solid State Physics, Bulgarian Academy of Sciences, Sofia (Bulgaria); Petrova, Dimitrina [Institute of Solid State Physics, Bulgarian Academy of Sciences, Sofia (Bulgaria); South-West University Neofit Rilski, Blagoevgrad (Bulgaria)

    2010-07-01

    The pressure-induced phase transitions that occur in the perovskite-type relaxor ferroelectric PbSc{sub 0.5}Ta{sub 0.5}O{sub 3} (PST) and Pb{sub 0.78}Ba{sub 0.22}Sc{sub 0.5}Ta{sub 0.5}O{sub 3} (PST-Ba) were studied with combined neutron powder diffraction and single-crystal X-ray diffraction. An increase in the intensities of h,k,l=all odd reflections is observed while the intensity of h,h,h peaks, h=2n+1, does not change with pressure, indicating a glide-plane pseudo-symmetry of the structural distortion along the left angle 111 right angle cubic directions. Rietveld refinement to the neutron powder data shows that the high-pressure phase has either R anti 3c or R anti 3 symmetry, depending on whether the presence of 1:1 octahedral cation ordering is neglected or taken into account, and comprises anti-phase octahedral tilts of type a{sup -}a{sup -}a{sup -} that continuously evolve with pressure.

  20. High pressure dielectric studies on the structural and orientational glass.

    Science.gov (United States)

    Kaminska, E; Tarnacka, M; Jurkiewicz, K; Kaminski, K; Paluch, M

    2016-02-07

    High pressure dielectric studies on the H-bonded liquid D-glucose and Orientationally Disordered Crystal (ODIC) 1,6-anhydro-D-glucose (levoglucosan) were carried out. It was shown that in both compounds, the structural relaxation is weakly sensitive to compression. It is well reflected in the low pressure coefficient of the glass transition and orientational glass transition temperatures which is equal to 60 K/GPa for both D-glucose and 1,6-anhydro-D-glucose. Although it should be noted that ∂Tg(0)/∂p evaluated for the latter compound seems to be enormously high with respect to other systems forming ODIC phase. We also found that the shape of the α-loss peak stays constant for the given relaxation time independently on the thermodynamic condition. Consequently, the Time Temperature Pressure (TTP) rule is satisfied. This experimental finding seems to be quite intriguing since the TTP rule was shown to work well in the van der Waals liquids, while in the strongly associating compounds, it is very often violated. We have also demonstrated that the sensitivity of the structural relaxation process to the temperature change measured by the steepness index (mp) drops with pressure. Interestingly, this change is much more significant in the case of D-glucose with respect to levoglucosan, where the fragility changes only slightly with compression. Finally, kinetics of ODIC-crystal phase transition was studied at high compression. It is worth mentioning that in the recent paper, Tombari and Johari [J. Chem. Phys. 142, 104501 (2015)] have shown that ODIC phase in 1,6-anhydro-D-glucose is stable in the wide range of temperatures and there is no tendency to form more ordered phase at ambient pressure. On the other hand, our isochronal measurements performed at varying thermodynamic conditions indicated unquestionably that the application of pressure favors solid (ODIC)-solid (crystal) transition in 1,6-anhydro-D-glucose. This result mimics the impact of pressure on the

  1. Electron spin transition causing structure transformations of earth's interiors under high pressure

    Science.gov (United States)

    Yamanaka, T.; Kyono, A.; Kharlamova, S.; Alp, E.; Bi, W.; Mao, H.

    2012-12-01

    To elucidate the correlation between structure transitions and spin state is one of the crucial problems for understanding the geophysical properties of earth interiors under high pressure. High-pressure studies of iron bearing spinels attract extensive attention in order to understand strong electronic correlation such as the charge transfer, electron hopping, electron high-low spin transition, Jahn-Teller distortion and charge disproponation in the lower mantle or subduction zone [1]. Experiment Structure transitions of Fe3-xSixO4, Fe3-xTixO4 Fe3-xCrxO4 spinel solid solution have been investigated at high pressure up to 60 GPa by single crystal and powder diffraction studies using synchrotron radiation with diamond anvil cell. X-ray emission experiment (XES) at high pressure proved the spin transition of Fe-Kβ from high spin (HS) to intermediate spin state (IS) or low spin state (LS). Mössbauer experiment and Raman spectra study have been also conducted for deformation analysis of Fe site and confirmation of the configuration change of Fe atoms. Jahn-Teller effect A cubic-to-tetragonal transition under pressure was induced by Jahn-Teller effect of IVFe2+ (3d6) in the tetrahedral site of Fe2TiO4 and FeCr2O4, providing the transformation from 43m (Td) to 42m (D2d). Tetragonal phase is formed by the degeneracy of e orbital of Fe2+ ion. Their c/a ratios are c/adisordered in the M2 site. At pressures above 53 GPa, Fe2TiO4 structure further transforms to Pmma. This structure change results in the order-disorder transition [2]. New structure of Fe2SiO4 The spin transition exerts an influence to Fe2SiO4 spinel structure and triggers two distinct curves of the lattice constant in the spinel phase. The reversible structure transition from cubic to pseudo-rhombohedral phase was observed at about 45 GPa. This transition is induced by the 20% shrinkage of ionic radius of VIFe2+at the low sin state. Laser heating experiment at 1500 K has confirmed the decomposition from the

  2. Hydrodynamics of double phase under high pressure: evolutions of flow configurations until critical heating

    International Nuclear Information System (INIS)

    Raisson, Claude

    1968-01-01

    This research thesis reports the experimental study of flows and of their evolution until critical heating by using appropriate measurement instruments. The objective is to understand how flow evolution may condition critical heating. After a recall of some notions and values related to the study of two-phase flows, and an overview of published works on flow configurations and on critical heating, the author describes test installation and measurement devices, presents the typical test process, reports instrument calibration, and flow configuration tests with water-air flow under low pressure. Results are reported. The author proposes explanations regarding observed phenomena, and a possible scheme to explain the flow evolution until critical heating [fr

  3. High pressure structural phase transitions of TiO2 nanomaterials

    International Nuclear Information System (INIS)

    Li Quan-Jun; Liu Bing-Bing

    2016-01-01

    Recently, the high pressure study on the TiO 2 nanomaterials has attracted considerable attention due to the typical crystal structure and the fascinating properties of TiO 2 with nanoscale sizes. In this paper, we briefly review the recent progress in the high pressure phase transitions of TiO 2 nanomaterials. We discuss the size effects and morphology effects on the high pressure phase transitions of TiO 2 nanomaterials with different particle sizes, morphologies, and microstructures. Several typical pressure-induced structural phase transitions in TiO 2 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 TiO 2 -B nanoribbons. Various TiO 2 nanostructural materials with high pressure structures are prepared successfully by high pressure treatment of the corresponding crystal nanomaterials, such as amorphous TiO 2 nanoribbons, α -PbO 2 -type TiO 2 nanowires, nanosheets, and nanoporous materials. These studies suggest that the high pressure phase transitions of TiO 2 nanomaterials depend on the nanosize, morphology, interface energy, and microstructure. The diversity of high pressure behaviors of TiO 2 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. (topical review)

  4. Re-investigation of the crystal structure of enstatite under high-pressure conditions

    DEFF Research Database (Denmark)

    Periotto, Benedetta; Balic Zunic, Tonci; Nestola, Fabrizio

    2012-01-01

    A synthetic single crystal of pure orthoenstatite (MgSiO3, space group Pbca) has been investigated at high pressure for structural determinations by in situ single-crystal X‑ray diffraction using a diamond-anvil cell. Ten complete intensity data collections were performed up to 9.36 GPa. This study...... with different compositions. The structural evolution determined in this work confirms the high-pressure evolution found previously for other orthopyroxenes and removes some ambiguities originating from the less accurate published data on the MgSiO3 structure at high pressure. The structural compression...

  5. Structural changes and intermolecular interactions of filled ice Ic structure for hydrogen hydrate under high pressure

    International Nuclear Information System (INIS)

    Machida, S; Hirai, H; Kawamura, T; Yamamoto, Y; Yagi, T

    2010-01-01

    High-pressure experiments of hydrogen hydrate were performed using a diamond anvil cell under conditions of 0.1-44.2 GPa and at room temperature. Also, high pressure Raman studies of solid hydrogen were performed in the pressure range of 0.1-43.7 GPa. X-ray diffractometry (XRD) for hydrogen hydrate revealed that a known high-pressure structure, filled ice Ic structure, of hydrogen hydrate transformed to a new high-pressure structure at approximately 35-40 GPa. A comparison of the Raman spectroscopy of a vibron for hydrogen molecules between hydrogen hydrate and solid hydrogen revealed that the extraction of hydrogen molecules from hydrogen hydrate occurred above 20 GPa. Also, the Raman spectra of a roton revealed that the rotation of hydrogen molecules in hydrogen hydrate was suppressed at around 20 GPa and that the rotation recovered under higher pressure. These results indicated that remarkable intermolecular interactions in hydrogen hydrate between neighboring hydrogen molecules and between guest hydrogen molecules and host water molecules might occur. These intermolecular interactions could produce the stability of hydrogen hydrate.

  6. Influence of xanthan gum on the structural characteristics of myofibrillar proteins treated by high pressure.

    Science.gov (United States)

    Villamonte, Gina; Jury, Vanessa; Jung, Stéphanie; de Lamballerie, Marie

    2015-03-01

    The effects of xanthan gum on the structural modifications of myofibrillar proteins (0.3 M NaCl, pH 6) induced by high pressure (200, 400, and 600 MPa, 6 min) were investigated. The changes in the secondary and tertiary structures of myofibrillar proteins were analyzed by circular dichroism. The protein denaturation was also evaluated by differential scanning calorimetry. Likewise, the protein surface hydrophobicity and the solubility of myofibrillar proteins were measured. High pressure (600 MPa) induced the loss of α-helix structures and an increase of β-sheet structures. However, the presence of xanthan gum hindered the former mechanism of protein denaturation by high pressure. In fact, changes in the secondary (600 MPa) and the tertiary structure fingerprint of high-pressure-treated myofibrillar proteins (400 to 600 MPa) were observed in the presence of xanthan gum. These modifications were confirmed by the thermal analysis, the thermal transitions of high-pressure (400 to 600 MPa)-treated myofibrillar proteins were modified in systems containing xanthan gum. As consequence, the high-pressure-treated myofibrillar proteins with xanthan gum showed increased solubility from 400 MPa, in contrast to high-pressure treatment (600 MPa) without xanthan gum. Moreover, the surface hydrophobicity of high-pressure-treated myofibrillar proteins was enhanced in the presence of xanthan gum. These effects could be due to the unfolding of myofibrillar proteins at high-pressure levels, which exposed sites that most likely interacted with the anionic polysaccharide. This study suggests that the role of food additives could be considered for the development of meat products produced by high-pressure processing. © 2015 Institute of Food Technologists®

  7. Structure of liquid water at high pressures and temperatures

    CERN Document Server

    Eggert, J H; Loubeyre, P

    2002-01-01

    We report quantitatively accurate structure-factor and radial-distribution-function measurements of liquid water in a diamond-anvil cell (DAC) using x-ray diffraction. During the analysis of our diffraction data, we found it possible (and necessary) to also determine the density. Thus, we believe we present the first-ever diffraction-based determination of a liquid structure factor and equation of state in a DAC experiment.

  8. High pressure structural behavior of YGa2: A combined experimental and theoretical study

    International Nuclear Information System (INIS)

    Sekar, M.; Shekar, N.V. Chandra; Babu, R.; Sahu, P. Ch.; Sinha, A.K.; Upadhyay, Anuj; Singh, M.N.; Babu, K. Ramesh; Appalakondaiah, S.; Vaitheeswaran, G.; Kanchana, V.

    2015-01-01

    High pressure structural stability studies were carried out on YGa 2 (AlB 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 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 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 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

  9. Size-dependent structure of silver nanoparticles under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Koski, Kristie Jo [Univ. of California, Berkeley, CA (United States)

    2008-12-31

    Silver noble metal nanoparticles that are<10 nm often possess multiply twinned grains allowing them to adopt shapes and atomic structures not observed in bulk materials. The properties exhibited by particles with multiply twinned polycrystalline structures are often far different from those of single-crystalline particles and from the bulk. I will present experimental evidence that silver nanoparticles<10 nm undergo a reversible structural transformation under hydrostatic pressures up to 10 GPa. Results for nanoparticles in the intermediate size range of 5 to 10 nm suggest a reversible linear pressure-dependent rhombohedral distortion which has not been previously observed in bulk silver. I propose a mechanism for this transitiion that considers the bond-length distribution in idealized multiply twinned icosahedral particles. Results for nanoparticles of 3.9 nm suggest a reversible linear pressure-dependent orthorhombic distortion. This distortion is interpreted in the context of idealized decahedral particles. In addition, given these size-dependent measurements of silver nanoparticle compression with pressure, we have constructed a pressure calibration curve. Encapsulating these silver nanoparticles in hollow metal oxide nanospheres then allows us to measure the pressure inside a nanoshell using x-ray diffraction. We demonstrate the measurement of pressure gradients across nanoshells and show that these nanoshells have maximum resolved shear strengths on the order of 500 MPa to IGPa.

  10. Hulls and structural material waste conditioning by high pressure compaction

    International Nuclear Information System (INIS)

    Frotscher, H.

    1991-01-01

    Since 1986 KfK is developing a conditioning process. Main subjects of the investigations were the development of the production technique and the planning of the most important equipments of the process under remote conditions. The process is based on an extensive program of experiments. Inactive bulks of hulls and structural material components were compacted using maximum axial pressure load of about 300 MPa. The product density as function of press force was experimentally determinated. The mechanical loads of the press and tools were estimated for the design of these equipments. The hydraulic press consists a horizontal four-cylinder press. The maximum force of the press is 25 MN. The main advantage is the modular design of the press which is open on all sides. Especially the free accessibility from top is ensured. The report also represents relevant radiological data of the alternative product. Co-60 is the dominating activity of the product due to the effects of the heat production. An amount of 10 kg hull waste or 25 kg top and bottom pieces of the spent fuel assemblies per package is already beyond the Co-60 limit of the KONRAD regulations. The nuclear thermal power of a filled container is approximately sixty times lower compared with a vitrified HLW-container. Since the product shows thermal stability beyond 200 0 C, this it is suited for a combined disposal together with vitrified HLW-containers in salt bore holes of a geological disposal. The preliminary cost evaluation is based on a reprocessing throughput of 500 t HM per year and volume reduction factor of 5.3. Accordingly there are produced 300 waste packages with hulls only or 625 units with hulls and top and bottom pieces which require 1.6 or 2.3 millions DM respectively

  11. High-pressure U3O8 with the fluorite-type structure

    International Nuclear Information System (INIS)

    Zhang, F.X.; Lang, M.; Wang, J.W.; Li, W.X.; Sun, K.; Prakapenka, V.; Ewing, R.C.

    2014-01-01

    A new high-pressure phase of U 3 O 8 , which has a fluorite-type structure, forms at pressures greater than ∼8.1 GPa that was confirmed by in situ x-ray diffraction (XRD) measurements. The fluorite-type U 3 O 8 is stable at pressures at least up to ∼40 GPa and temperatures to 1700 K, and quenchable to ambient conditions. Based on the XRD analysis, there is a huge volume collapse (>20%) for U 3 O 8 during the phase transition and the quenched high-pressure phase is 28% denser than the initial orthorhombic phase at ambient conditions. The high-pressure phase has a very low compressibility comparing with the starting orthorhombic phase. - Graphical abstract: α-U 3 O 8 is in a layered structure with orthorhombic symmetry, at high pressures, it transformed to a fluorite-type cubic structure. There are a lot of defects in the cubic structure, and it is a new kind of hyperstoichiometric uranium oxide, which is stable at ambient conditions. - Highlights: • A new fluorite-type high-pressure phase was found in hyperstoichometric UO 2 +x (x∼0.8). • The new high-pressure structure is quenchable to ambient conditions. • Pressure driven phase transition in orthorhombic U 3 O 8 was first found

  12. Structural investigation of ribonuclease A conformational preferences using high pressure protein crystallography

    Energy Technology Data Exchange (ETDEWEB)

    Kurpiewska, Katarzyna, E-mail: kurpiews@chemia.uj.edu.pl [Jagiellonian University, Faculty of Chemistry, Department of Crystal Chemistry and Crystal Physics, Protein Crystallography Group, Ingardena 3, 30-060 Kraków (Poland); Dziubek, Kamil; Katrusiak, Andrzej [Adam Mickiewicz University, Faculty of Chemistry, Department of Materials Chemistry, Umultowska 89b, 61-61 Poznań (Poland); Font, Josep [School of Medical Science, University of Sydney, NSW 2006 (Australia); Ribò, Marc; Vilanova, Maria [Universitat de Girona, Laboratorid’Enginyeria de Proteïnes, Departament de Biologia, Facultat de Ciències, Campus de Montilivi, 17071 Girona (Spain); Lewiński, Krzysztof [Jagiellonian University, Faculty of Chemistry, Department of Crystal Chemistry and Crystal Physics, Protein Crystallography Group, Ingardena 3, 30-060 Kraków (Poland)

    2016-04-01

    Highlights: • A unique crystallographic studies of wild-type and mutated form of the same protein under high pressure. • Compressibility of RNase A molecule is significantly affected by a single amino acid substitution. • High pressure protein crystallography helps understanding protein flexibility and identify conformational substrates. - Abstract: Hydrostatic pressure in range 0.1–1.5 GPa is used to modify biological system behaviour mostly in biophysical studies of proteins in solution. Due to specific influence on the system equilibrium high pressure can act as a filter that enables to identify and investigate higher energy protein conformers. The idea of the presented experiments is to examine the behaviour of RNase A molecule under high pressure before and after introduction of destabilizing mutation. For the first time crystal structures of wild-type bovine pancreatic ribonuclease A and its markedly less stable variant modified at position Ile106 were determined at different pressures. X-ray diffraction experiments at high pressure showed that the secondary structure of RNase A is well preserved even beyond 0.67 GPa at room temperature. Detailed structural analysis of ribonuclease A conformation observed under high pressure revealed that pressure influences hydrogen bonds pattern, cavity size and packing of molecule.

  13. Structural investigation of ribonuclease A conformational preferences using high pressure protein crystallography

    International Nuclear Information System (INIS)

    Kurpiewska, Katarzyna; Dziubek, Kamil; Katrusiak, Andrzej; Font, Josep; Ribò, Marc; Vilanova, Maria; Lewiński, Krzysztof

    2016-01-01

    Highlights: • A unique crystallographic studies of wild-type and mutated form of the same protein under high pressure. • Compressibility of RNase A molecule is significantly affected by a single amino acid substitution. • High pressure protein crystallography helps understanding protein flexibility and identify conformational substrates. - Abstract: Hydrostatic pressure in range 0.1–1.5 GPa is used to modify biological system behaviour mostly in biophysical studies of proteins in solution. Due to specific influence on the system equilibrium high pressure can act as a filter that enables to identify and investigate higher energy protein conformers. The idea of the presented experiments is to examine the behaviour of RNase A molecule under high pressure before and after introduction of destabilizing mutation. For the first time crystal structures of wild-type bovine pancreatic ribonuclease A and its markedly less stable variant modified at position Ile106 were determined at different pressures. X-ray diffraction experiments at high pressure showed that the secondary structure of RNase A is well preserved even beyond 0.67 GPa at room temperature. Detailed structural analysis of ribonuclease A conformation observed under high pressure revealed that pressure influences hydrogen bonds pattern, cavity size and packing of molecule.

  14. Electronic structure and high pressure phase transition in LaSb and CeSb

    International Nuclear Information System (INIS)

    Mathi Jaya, S.; Sanyal, S.P.

    1992-09-01

    The electronic structure and high pressure structural phase transition in cerium and lanthanum antimonides have been investigated using the tight binding LMTO method. The calculation of total energy reveals that the simple tetragonal structure is found to be stable at high pressures for both the compounds. In the case of LaSb, the calculated value of the equilibrium cell volume and the cell volume at which phase transition occurs are found to have a fairly good agreement with the experimental results. However, in the case of CeSb, the agreement is not as good as in LaSb. We also predicted the most favoured c/a value in the high pressure phase (simple tetragonal) for these compounds. Further we present the calculated results on the electronic structure of these systems at the equilibrium as well as at the reduced cell volumes. (author). 8 refs, 11 figs, 1 tab

  15. Band structure and phonon properties of lithium fluoride at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Panchal, J. M., E-mail: amitjignesh@yahoo.co.in [Government Engineering College, Gandhinagar 382028, Gujarat (India); Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India); Joshi, Mitesh [Government Polytechnic for Girls, Athwagate, Surat395001, Gujarat (India); Gajjar, P. N., E-mail: pngajjar@rediffmail.com [Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India)

    2016-05-23

    High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

  16. Band structure and phonon properties of lithium fluoride at high pressure

    International Nuclear Information System (INIS)

    Panchal, J. M.; Joshi, Mitesh; Gajjar, P. N.

    2016-01-01

    High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

  17. On the electronic structure and equation of state in high pressure ...

    Indian Academy of Sciences (India)

    We discuss the high pressure behaviour of zinc as an interesting example of controversy, and of extensive interplay between theory and experiment. We present its room temperature electronic structure calculations to study the temperature effect on the occurrence of its controversial axial ratio (/) anomaly under pressure ...

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

    International Nuclear Information System (INIS)

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

    1986-01-01

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

  19. Utilizing High Pressure Processing to Induce Structural Changes in Dairy and Meat Products

    DEFF Research Database (Denmark)

    Orlien, Vibeke

    2017-01-01

    High pressure (HP) is capable of modifying the functional properties of milk and meat proteins by pressure-induced changes of the molecular structure. Therefore, HP treatment of milk and meat has been extensively investigated to understand, clarify, and utilize HP processing in the food industry....

  20. High-pressure structural study of yttrium monochalcogenides from experiment and theory

    DEFF Research Database (Denmark)

    Vaitheeswaran, G.; Kanchana, V.; Svane, A.

    2011-01-01

    High-pressure powder x-ray diffraction experiments using synchrotron radiation are performed on the yttrium monochalcogenides YS, YSe, and YTe up to a maximum pressure of 23 GPa. The ambient NaCl structure is stable throughout the pressure range covered. The bulk moduli are determined to be 93, 82...

  1. Crystal Structure and Superconductivity of PH 3 at High Pressures

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hanyu [Geophysical; Department; Li, Yinwei [School; Gao, Guoying [State; Tse, John S. [Department; State; Naumov, Ivan I. [Geophysical

    2016-02-04

    We have performed a systematic structure search on solid PH3 at high pressures using the particle swarm optimization method. At 100–200 GPa, the search led to two structures which along with others have P–P bonds. These structures are structurally and chemically distinct from those predicted for the high-pressure superconducting H2S phase, which has a different topology (i.e., does not contain S–S bonds). Phonon and electron–phonon coupling calculations indicate that both structures are dynamically stable and superconducting. The pressure dependence and critical temperature for the monoclinic (C2/m) phase of 83 K at 200 GPa are in excellent agreement with a recent experimental report.

  2. High-pressure effects on cooking loss and histological structure of beef muscle

    Science.gov (United States)

    Liu, Anjun; Zhan, Hu; Zheng, Jie; Liu, Dongyue; Jia, Peiqi

    2010-12-01

    In this study, we investigate the effects of high pressures (up to 600 MPa) applied at room temperature for 10 min on beef cooking loss and structure. The data on cooking loss, pH and protein solubility, as well as the electron microscopy, illustrate the changes in cooking loss and structure with high pressure processing (HPP). There is a significant reduction in cooking loss of beef with HPP. When the beef sample is imposed upon by 300 or 400 MPa, the cooking loss reduction is about 12%. Further, the pH of beef is dramatically increased as the pressure increases, and the pH increases by about 5% when imposed upon by 500 MPa. When a high pressure was applied at room temperature, the structure of the beef tissue apparently changed. Muscle fiber fragments gradually became slender and sarcomeres became lengthened. Our data indicated that high-pressure treatment on beef leads to stretching of the muscle fiber and an increase in the water-holding capacity.

  3. Role of structural barriers for carotenoid bioaccessibility upon high pressure homogenization.

    Science.gov (United States)

    Palmero, Paola; Panozzo, Agnese; Colle, Ines; Chigwedere, Claire; Hendrickx, Marc; Van Loey, Ann

    2016-05-15

    A specific approach to investigate the effect of high pressure homogenization on the carotenoid bioaccessibility in tomato-based products was developed. Six different tomato-based model systems were reconstituted in order to target the specific role of the natural structural barriers (chromoplast substructure/cell wall) and of the phases (soluble/insoluble) in determining the carotenoid bioaccessibility and viscosity changes upon high pressure homogenization. Results indicated that in the absence of natural structural barriers (carotenoid enriched oil), the soluble and insoluble phases determined the carotenoid bioaccessibility upon processing whereas, in their presence, these barriers governed the bioaccessibility. Furthermore, it was shown that the increment of the viscosity upon high pressure homogenization is determined by the presence of insoluble phase, however, this result was related to the initial ratio of the soluble:insoluble phases in the system. In addition, no relationship between the changes in viscosity and carotenoid bioaccessibility upon high pressure homogenization was found. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. High pressure metallization of Mott Insulators: Magnetic, structural and electronic properties

    International Nuclear Information System (INIS)

    Pasternak, M.P.; Hearne, G.; Sterer, E.; Taylor, R.D.; Jeanloz, R.

    1993-01-01

    High pressure studies of the insulator-metal transition in the (TM)I 2 (TM = V, Fe, Co and Ni) compounds are described. Those divalent transition-metal iodides are structurally isomorphous and classified as Mott Insulators. Resistivity, X-ray diffraction and Moessbauer Spectroscopy were employed to investigate the electronic, structural, and magnetic properties as a function of pressure both on the highly correlated and on the metallic regimes

  5. Electronic and structural ground state of heavy alkali metals at high pressure

    Science.gov (United States)

    Fabbris, G.; Lim, J.; Veiga, L. S. I.; Haskel, D.; Schilling, J. S.

    2015-02-01

    Alkali metals display unexpected properties at high pressure, including emergence of low-symmetry crystal structures, which appear to occur due to enhanced electronic correlations among the otherwise nearly free conduction electrons. We investigate the high-pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with a b i n i t i o theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the o C 84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudogap formation near the Fermi level and strong s p d hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.

  6. Heavy fermion behaviour in the high pressure structure of CeSb{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-07-01

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

  7. Local structures of ionic liquids in the presence of gold under high pressures

    Directory of Open Access Journals (Sweden)

    Hai-Chou Chang

    2013-03-01

    Full Text Available The interactions between ionic liquid ([EMI][TFS] and gold surfaces have been investigated via the application of pressures up to ca. 2 GPa. Comparing the spectral features of [EMI][TFS]/gold with those of pure [EMI][TFS], no appreciable changes of C-H bands in the presence of gold powders were observed under ambient pressure. Nevertheless, the imidazolium C-H bands display red shifts in frequency as the [EMI][TFS] / Au mixture was compressed to the pressure above 1.4 GPa and a new alkyl C-H band at ca. 3016 cm−1 was also revealed. These spectral changes, being related to the addition of gold powders and pressure elevation, should be attributed to the local structural changes of C-H groups caused by pressure-enhanced interfacial interactions between [EMI][TFS] and Au. Gold powders tend to induce the changes in hydrogen bonding structures of imidazolium C2-H group under high pressures. The pressure-dependent spectral features in the asymmetric SO3 stretching region display band-narrowing and minor local structural changes induced by the presence of gold particles under high pressures. These observations suggest that Au powders perturb structural equilibrium of C-H groups of cations under high pressures.

  8. High-Pressure-Driven Reversible Dissociation of α-Synuclein Fibrils Reveals Structural Hierarchy.

    Science.gov (United States)

    Piccirilli, Federica; Plotegher, Nicoletta; Ortore, Maria Grazia; Tessari, Isabella; Brucale, Marco; Spinozzi, Francesco; Beltramini, Mariano; Mariani, Paolo; Militello, Valeria; Lupi, Stefano; Perucchi, Andrea; Bubacco, Luigi

    2017-10-17

    The analysis of the α-synuclein (aS) aggregation process, which is involved in Parkinson's disease etiopathogenesis, and of the structural feature of the resulting amyloid fibrils may shed light on the relationship between the structure of aS aggregates and their toxicity. This may be considered a paradigm of the ground work needed to tackle the molecular basis of all the protein-aggregation-related diseases. With this aim, we used chemical and physical dissociation methods to explore the structural organization of wild-type aS fibrils. High pressure (in the kbar range) and alkaline pH were used to disassemble fibrils to collect information on the hierarchic pathway by which distinct β-sheets sequentially unfold using the unique possibility offered by high-pressure Fourier transform infrared spectroscopy. The results point toward the formation of kinetic traps in the energy landscape of aS fibril disassembly and the presence of transient partially folded species during the process. Since we found that the dissociation of wild-type aS fibrils by high pressure is reversible upon pressure release, the disassembled molecules likely retain structural information that favors fibril reformation. To deconstruct the role of the different regions of aS sequence in this process, we measured the high-pressure dissociation of amyloids formed by covalent chimeric dimers of aS (syn-syn) and by the aS deletion mutant that lacks the C-terminus, i.e., aS (1-99). The results allowed us to single out the role of dimerization and that of the C-terminus in the complete maturation of fibrillar aS. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  9. Structure and Stability of High-Pressure Dolomite with Implications for the Earth's Deep Carbon Cycle

    Science.gov (United States)

    Solomatova, N. V.; Asimow, P. D.

    2014-12-01

    Carbon is subducted into the mantle primarily in the form of metasomatically calcium-enriched basaltic rock, calcified serpentinites and carbonaceous ooze. The fate of these carbonates in subduction zones is not well understood. End-member CaMg(CO3)2 dolomite typically breaks down into two carbonates at 2-7 GPa, which may further decompose to oxides and CO2-bearing fluid. However, high-pressure X-ray diffraction experiments have recently shown that the presence of iron may be sufficient to stabilize dolomite I to high pressures, allowing the transformation to dolomite II at 17 GPa and subsequently to dolomite III at 35 GPa [1][2]. Such phases may be a principal host for deeply subducted carbon. The structure and equation of state of these high-pressure phases is debated and the effect of varying concentrations of iron is unknown, creating a need for theoretical calculations. Here we compare calculated dolomite structures to experimentally observed phases. Using the Vienna ab-initio simulation package (VASP) interfaced with a genetic algorithm that predicts crystal structures (USPEX), a monoclinic phase with space group 5 ("dolomite sg5") was found for pure end-member dolomite. Dolomite sg5 has a lower energy than reported dolomite structures and an equation of state that resembles that of dolomite III. It is possible that dolomite sg5 is not achieved experimentally due to a large energy barrier and a correspondingly large required volume drop, resulting in the transformation to metastable dolomite II. Due to the complex energy landscape for candidate high-pressure dolomite structures, it is likely that several competing polymorphs exist. Determining the behavior of high-pressure Ca-Mg-Fe(-Mn) dolomite phases in subduction environments is critical for our understanding of the Earth's deep carbon cycle and supercell calculations with Fe substitution are in progress. [1] Mao, Z., Armentrout, M., Rainey, E., Manning, C. E., Dera, P., Prakapenka, V. B., and Kavner, A

  10. Exploring high-pressure FeB{sub 2}: Structural and electronic properties predictions

    Energy Technology Data Exchange (ETDEWEB)

    Harran, Ismail [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Al Fashir University (Sudan); Wang, Hongyan [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Chen, Yuanzheng, E-mail: cyz@calypso.org.cn [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Jia, Mingzhen [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Wu, Nannan [School of Mathematics, Physics and Biological Engineering, Inner Mongolia University of Science & Technology, Baotou, 014010 (China)

    2016-09-05

    The high pressure (HP) structural phase of FeB{sub 2} compound is investigated by using first-principles crystal structure prediction based on the CALYPSO technique. A thermodynamically stable phase of FeB{sub 2} with space group Imma is predicted at pressure above 225 GPa, which is characterized by a layered orthorhombic structure containing puckered graphite-like boron layers. Its electronic and mechanical properties are identified and analyzed. The feature of band structures favors the occurrence of superconductivity, whereas, the calculated Pugh's ratio reveals that the HP Imma structure exhibits ductile mechanical property. - Highlights: • The high pressure structural phase of FeB{sub 2} compound is firstly investigated by the CALYPSO technique. • A thermodynamically stable Imma phase of FeB{sub 2} is predicted at pressure above 225 GPa. • The Imma structure is characterized by a 2D boron network containing puckered graphite-like boron layers. • The band feature of Imma structure favors the occurrence of superconductivity. • The calculated Pugh's ratio suggests that the Imma structure exhibits ductile mechanical property.

  11. Structural phase transitions in Zn(CN)2 under high pressures

    International Nuclear Information System (INIS)

    Poswal, H.K.; Tyagi, A.K.; Lausi, Andrea; Deb, S.K.; Sharma, Surinder M.

    2009-01-01

    High pressure behavior of zinc cyanide (Zn(CN) 2 ) has been investigated with the help of synchrotron-based X-ray diffraction measurements. Our studies reveal that under pressure this compound undergoes phase transformations and the structures of the new phases depend on whether the pressure is hydrostatic or not. Under hydrostatic conditions, Zn(CN) 2 transforms from cubic to orthorhombic to cubic-II to amorphous phases. In contrast, the non-hydrostatic pressure conditions drive the ambient cubic phase to a partially disordered crystalline phase, which eventually evolves to a substantially disordered phase. The final disordered phase in the latter case is distinct from the amorphous phase observed under the hydrostatic pressures. - Graphical abstract: High pressure X-ray diffraction investigations on Zn(CN) 2 show three phase transformations i.e., cubic→orthorhombic→cubic-II→amorphous. However, the results strongly depend upon the nature of stress

  12. Theoretical prediction of the structural properties of uranium chalcogenides under high pressure

    Science.gov (United States)

    Kapoor, Shilpa; Yaduvanshi, Namrata; Singh, Sadhna

    2018-05-01

    Uranium chalcogenides crystallize in rock salt structure at normal condition and transform to Cesium Chloride structure at high pressure. We have investigated the transition pressure and volume drop of USe and UTe using three body potential model (TBIP). Present model includes long range Columbic, three body interaction forces and short range overlap forces operative up to next nearest neighbors. We have reported the phase transition pressure, relative volume collapses, the thermo physical properties such as molecular force constant (f), infrared absorption frequency (v0), Debye temperature (θD) and Gruneisen parameter (γ) of present chalcogenides and found that our results in general good agreement with experimental and other theoretical data.

  13. Introduction to Superconducting RF Structures and the Effect of High Pressure Rinsing

    Energy Technology Data Exchange (ETDEWEB)

    Tajima, Tsuyoshi [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-06-30

    This presentation begins by describing RF superconductivity and SRF accelerating structures. Then the use of superconducting RF structures in a number of accelerators around the world is reviewed; for example, the International Linear Collider (ILC) will use ~16,000 SRF cavities with ~2,000 cryomodules to get 500 GeV e⁺/e⁻ colliding energy. Field emission control was (and still is) a very important practical issue for SRF cavity development. It has been found that high-pressure ultrapure water rinsing as a final cleaning step after chemical surface treatment resulted in consistent performance of single- and multicell superconducting cavities.

  14. Introduction to Superconducting RF Structures and the Effect of High Pressure Rinsing

    International Nuclear Information System (INIS)

    Tajima, Tsuyoshi

    2016-01-01

    This presentation begins by describing RF superconductivity and SRF accelerating structures. Then the use of superconducting RF structures in a number of accelerators around the world is reviewed; for example, the International Linear Collider (ILC) will use ~16,000 SRF cavities with ~2,000 cryomodules to get 500 GeV e@@@/e@@@ colliding energy. Field emission control was (and still is) a very important practical issue for SRF cavity development. It has been found that high-pressure ultrapure water rinsing as a final cleaning step after chemical surface treatment resulted in consistent performance of single- and multicell superconducting cavities.

  15. High-pressure structural and elastic properties of Tl₂O₃

    Energy Technology Data Exchange (ETDEWEB)

    Gomis, O., E-mail: osgohi@fis.upv.es; Vilaplana, R. [Centro de Tecnologías Físicas, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Santamaría-Pérez, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Earth Sciences Department, University College London, Gower Street, WC1E 6BT London (United Kingdom); Ruiz-Fuertes, J. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Geowissenschaften, Goethe-Universität, Altenhöferallee 1, 60438 Frankfurt am Main (Germany); Sans, J. A.; Manjón, F. J.; Mollar, M. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); and others

    2014-10-07

    The structural properties of Thallium (III) oxide (Tl₂O₃) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl₂O₃ has been determined and compared to related compounds. It has been found experimentally that Tl₂O₃ remains in its initial cubic bixbyite-type structure up to 22.0 GPa. At this pressure, the onset of amorphization is observed, being the sample fully amorphous at 25.2 GPa. The sample retains the amorphous state after pressure release. To understand the pressure-induced amorphization process, we have studied theoretically the possible high-pressure phases of Tl₂O₃. Although a phase transition is theoretically predicted at 5.8 GPa to the orthorhombic Rh₂O₂-II-type structure and at 24.2 GPa to the orthorhombic α-Gd₂S₃-type structure, neither of these phases were observed experimentally, probably due to the hindrance of the pressure-driven phase transitions at room temperature. The theoretical study of the elastic behavior of the cubic bixbyite-type structure at high-pressure shows that amorphization above 22 GPa at room temperature might be caused by the mechanical instability of the cubic bixbyite-type structure which is theoretically predicted above 23.5 GPa.

  16. Unraveling Crystalline Structure of High-Pressure Phase of Silicon Carbonate

    Directory of Open Access Journals (Sweden)

    Rulong Zhou

    2014-03-01

    Full Text Available Although CO_{2} and SiO_{2} both belong to group-IV oxides, they exhibit remarkably different bonding characteristics and phase behavior at ambient conditions. At room temperature, CO_{2} is a gas, whereas SiO_{2} is a covalent solid with rich polymorphs. A recent successful synthesis of the silicon-carbonate solid from the reaction between CO_{2} and SiO_{2} under high pressure [M. Santoro et al., Proc. Natl. Acad. Sci. U.S.A. 108, 7689 (2011] has resolved a long-standing puzzle regarding whether a Si_{x}C_{1−x}O_{2} compound between CO_{2} and SiO_{2} exists in nature. Nevertheless, the detailed atomic structure of the Si_{x}C_{1−x}O_{2} crystal is still unknown. Here, we report an extensive search for the high-pressure crystalline structures of the Si_{x}C_{1−x}O_{2} compound with various stoichiometric ratios (SiO_{2}:CO_{2} using an evolutionary algorithm. Based on the low-enthalpy structures obtained for each given stoichiometric ratio, several generic structural features and bonding characteristics of Si and C in the high-pressure phases are identified. The computed formation enthalpies show that the SiC_{2}O_{6} compound with a multislab three-dimensional (3D structure is energetically the most favorable at 20 GPa. Hence, a stable crystalline structure of the elusive Si_{x}C_{1−x}O_{2} compound under high pressure is predicted and awaiting future experimental confirmation. The SiC_{2}O_{6} crystal is an insulator with elastic constants comparable to typical hard solids, and it possesses nearly isotropic tensile strength as well as extremely low shear strength in the 2D plane, suggesting that the multislab 3D crystal is a promising solid lubricant. These valuable mechanical and electronic properties endow the SiC_{2}O_{6} crystal for potential applications in tribology and nanoelectronic devices, or as a stable solid-state form for CO_{2} sequestration.

  17. Ab Initio Study of the Structure and Stability of High-Pressure Iron-Bearing Dolomite

    Science.gov (United States)

    Solomatova, N. V.; Asimow, P. D.

    2016-12-01

    Carbon is subducted into the mantle primarily in the form of metasomatically calcium-enriched basaltic rock, calcified serpentinites and carbonaceous ooze, all of which often contain dolomite. End-member CaMg(CO3)2 dolomite typically breaks down upon compression into two carbonates at 5-6 GPa in the temperature range of 800-1200 K [1]. However, high-pressure X-ray diffraction experiments have recently shown that the presence of iron may be sufficient to stabilize high-pressure dolomite over single-cation carbonates above 35 GPa [2,3]. The structure and equation of state of high-pressure dolomite phases have been debated, creating a need for theoretical calculations. Using density functional theory interfaced with a genetic algorithm that predicts crystal structures (USPEX), we have found a monoclinic phase with space group C2/c. The C2/c structure has a lower energy than previously reported dolomite structures at relevant pressures. It is possible that this phase is not achieved experimentally due to a large energy barrier and a correspondingly large required volume drop, resulting in the transformation to metastable dolomite II. We calculate the equation of state of trigonal dolomite, dolomite III and monoclinic C2/c dolomite to 80 GPa with 0 and 50 mol% CaFe(CO3)2 and compare their enthalpies to single-carbonate assemblages. Although end-member C2/c CaMg(CO3)2 dolomite is not stable relative to single-cation carbonates, C2/c CaMg0.5Fe0.5(CO3)2 is preferred over single-cation carbonates at high pressures. Thus, iron-bearing C2/c dolomite may be an important host phase for carbon in slabs subducted into the lower mantle. [1] Shirasaka, M., et al. (2002) American Mineralogist, 87, 922-930. [2] Mao, Z. et al. (2011) Geophysical Research Letters, 38. [3] Merlini, M. et al. (2012) Proceedings of the National Academy of Sciences, 109, 13509-13514.

  18. Structural and Transport Properties of the Weyl Semimetal NbAs at High Pressure

    International Nuclear Information System (INIS)

    Zhang Jun; Liu Feng-Liang; Dong Jin-Kui; Xu Yang; Li Shi-Yan; Li Na-Na; Yang Wen-Ge

    2015-01-01

    We perform a series of high-pressure synchrotron x-ray diffraction (XRD) and resistance measurements on the Weyl semimetal NbAs. The crystal structure remains stable up to 26 GPa according to the powder XRD data. The resistance of NbAs single crystal increases monotonically with pressure at low temperature. Up to 20 GPa, no superconducting transition is observed down to 0.3 K. These results show that the Weyl semimetal phase is robust in NbAs, and applying pressure may not be a good way to obtain a topological superconductor from Weyl semimetal NbAs. (paper)

  19. High pressure and temperature induced structural and elastic properties of lutetium chalcogenides

    Science.gov (United States)

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

    2018-04-01

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

  20. In situ structural analysis of calcium aluminosilicate glasses under high pressure.

    Science.gov (United States)

    Muniz, R F; de Ligny, D; Martinet, C; Sandrini, M; Medina, A N; Rohling, J H; Baesso, M L; Lima, S M; Andrade, L H C; Guyot, Y

    2016-08-10

    In situ micro-Raman spectroscopy was used to investigate the structural evolution of OH(-)-free calcium aluminosilicate glasses, under high pressure and at room temperature. Evaluation was made of the role of the SiO2 concentration in percalcic join systems, for Al/(Al  +  Si) in the approximate range from 0.9 to 0.2. Under high pressure, the intensity of the main band related to the bending mode of bridging oxygen ([Formula: see text][T-O-T], where T  =  Si or Al) decreased gradually, suggesting that the bonds were severely altered or even destroyed. In Si-rich glasses, compression induced a transformation of Q (n) species to Q (n-1). In the case of Al-rich glass, the Al in the smallest Q (n) units evolved from tetrahedral to higher-coordinated Al (([5])Al and ([6])Al). Permanent structural changes were observed in samples recovered from the highest pressure of around 15 GPa and, particularly for Si-rich samples, the recovered structure showed an increase of three-membered rings in the Si/Al tetrahedral network.

  1. Structural changes induced by high-pressure processing in micellar casein and milk protein concentrates.

    Science.gov (United States)

    Cadesky, Lee; Walkling-Ribeiro, Markus; Kriner, Kyle T; Karwe, Mukund V; Moraru, Carmen I

    2017-09-01

    Reconstituted micellar casein concentrates and milk protein concentrates of 2.5 and 10% (wt/vol) protein concentration were subjected to high-pressure processing at pressures from 150 to 450 MPa, for 15 min, at ambient temperature. The structural changes induced in milk proteins by high-pressure processing were investigated using a range of physical, physicochemical, and chemical methods, including dynamic light scattering, rheology, mid-infrared spectroscopy, scanning electron microscopy, proteomics, and soluble mineral analyses. The experimental data clearly indicate pressure-induced changes of casein micelles, as well as denaturation of serum proteins. Calcium-binding α S1 - and α S2 -casein levels increased in the soluble phase after all pressure treatments. Pressurization up to 350 MPa also increased levels of soluble calcium and phosphorus, in all samples and concentrations, whereas treatment at 450 MPa reduced the levels of soluble Ca and P. Experimental data suggest dissociation of calcium phosphate and subsequent casein micelle destabilization as a result of pressure treatment. Treatment of 10% micellar casein concentrate and 10% milk protein concentrate samples at 450 MPa resulted in weak, physical gels, which featured aggregates of uniformly distributed, casein substructures of 15 to 20 nm in diameter. Serum proteins were significantly denatured by pressures above 250 MPa. These results provide information on pressure-induced changes in high-concentration protein systems, and may inform the development on new milk protein-based foods with novel textures and potentially high nutritional quality, of particular interest being the soft gel structures formed at high pressure levels. The Authors. Published by the Federation of Animal Science Societies and Elsevier Inc. on behalf of the American Dairy Science Association®. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/3.0/).

  2. Structural Search for High Pressure CS2 and Xe-Cl Compounds

    Science.gov (United States)

    Zarifi, Niloofar; Tse, John S.

    2018-04-01

    The recent successful implementation of several methodologies for the prediction of crystal structures based on the first-principles electronic structure have ushered in a new area of computational chemistry. In this study, the two most popular methods, namely genetic evolution and particle swarm optimization, were applied to the investigation of stable crystalline polymorphs of solid carbon disulfide and xenon halides at high pressure. It was found that both methods have their own merits. However, there are subtleties that need to be considered for the proper execution of the methods. We found a two-dimensional (2D) layered structure that may be responsible for the superconductivity in CS2. Except for XeCl2, no thermodynamically stable crystalline Xe halides were found under 60 GPa in the halide-rich region of the phase diagram.

  3. Magnetic and Structural Phase Transitions in Thulium under High Pressures and Low Temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Vohra, Yogesh K.; Tsoi, Georgiy M.; Samudrala, Gopi K. [UAB

    2017-10-01

    The nature of 4f electrons in many rare earth metals and compounds may be broadly characterized as being either "localized" or "itinerant", and is held responsible for a wide range of physical and chemical properties. The pressure variable has a very dramatic effect on the electronic structure of rare earth metals which in turn drives a sequence of structural and magnetic transitions. We have carried out four-probe electrical resistance measurements on rare earth metal Thulium (Tm) under high pressures to 33 GPa and low temperatures to 10 K to monitor the magnetic ordering transition. These studies are complemented by angle dispersive x-ray diffraction studies to monitor crystallographic phase transitions at high pressures and low temperatures. We observe an abrupt increase in magnetic ordering temperature in Tm at a pressure of 17 GPa on phase transition from ambient pressure hcp-phase to α-Sm phase transition. In addition, measured equation of state (EOS) at low temperatures show anomalously low thermal expansion coefficients likely linked to magnetic transitions.

  4. Structural phase transitions in Iron - based superconductors BaFe2-xCrxAs2 under high pressure

    International Nuclear Information System (INIS)

    Uhoya, W.O.; Montgomery, J.M.; Samudrala, G.K.; Tsoi, G.M.; Vohra, Y.K.; Sefar, A.S.

    2011-01-01

    Pure BaFe 2 As 2 with the ThCr 2 Si 2 -type crystal structure under ambient conditions is known to superconduct under high pressure and undergo an isostructural phase transition from tetragonal to collapsed tetragonal phase which is accompanied by anomalous compressibility effects. Presently, there is no reported work on the crystal structure on any of the chemically doped 122- iron based superconductors under high pressure. We have carried out the electrical resistance measurements and high pressure X-ray diffraction studies on Chromium doped samples of BaFe 2-x Cr x As 2 (x = 0, 0.05, 0.15, 0.4, 0.61) to a pressure of 75 GPa and a temperature of 10K using a synchrotron source and designer diamond anvils, so as to investigate the influence of chemical doping and high pressure on crystal structure and superconductivity

  5. Structural stability of the smectite-doped lanthanum under high pressures and high temperatures

    International Nuclear Information System (INIS)

    Stefani, Vicente Fiorini

    2012-01-01

    Smectites are phyllosilicates that have a tetrahedron: octahedron structure ratio of 2:1, with high cation exchange capacity (CEC) in the interlayers. For these and other features, smectites have been used in many parts of the world as secondary barriers with the goal of containing a possible leak of radioactive elements in final disposal facilities for radioactive waste through cation exchange. Our aim in this work is to reach the cation exchange in calcium montmorillonite (smectite dioctahedral) by lanthanum to simulate trivalent radionuclides and to study the stability of this structure under high pressure and high temperature. To achieve high pressure it was used two different technique: DAC (Diamond Anvil Cell), achieving pressures up to 12GPa at room temperature and hydraulic press with a toroidal chamber profile to achieve pressures up to 7,7GPa and temperatures up to 900 degree C. The heating is achieved simultaneously by an electric system coupled in the hydraulic press. The outcomes show that the smectite structure doped with lanthanum remains stable under 12GPa at room temperature and 2.5GPa at 200 degree C. However, above 300 degree C at 2.5GPa the structure becomes a new phase of muscovite-like, rich of La, where it loses its interlayer water and turns out to be irreversible. Furthermore, it is important to point out that the higher temperature the better ordered is the structure and it is still stable under 7.7GPa and 900 degree C. Moreover, after all experiments the structure continues being dioctahedral. The new phase of muscovite-like, rich of La, in contact with a calcium solution remains partially unchanged, whereas the other part returns to the original structure (montmorillonite-Ca). The following analyses were performed: X-ray diffraction (XRD) for evaluating the spatial structure; Fourier transform infrared spectroscopy (FTIR) for getting information about the vibrational modes; scanning electron microscopy with dispersive Xray spectroscopy

  6. Configurations and level structure of 219Rn

    International Nuclear Information System (INIS)

    Sheline, R.K.; Liang, C.F.; Paris, P.

    1998-01-01

    The level structure of 219 Rn has been studied using the alpha decay of 223 Ra and coincident gamma rays. While only modest changes are required in the level structure, and only above 342.8 keV, severe changes are required throughout the level scheme in the spin assigments. These changes allow the assignment of two sets of anomalous bands with K=5/2 ± and K=3/2 ± . The K=5/2 ± bands have configurations intermediate between the reflection asymmetric configuration and the g 9/2 shell model configuration, while the K=3/2 ± bands have configurations intermediate between the mixed reflection asymmetric configuration and the i 11/2 shell model configuration. Comparison of the systematics of 219 Rn with neighboring isotones, isobars, and isotopes shows clearly the collapse of the quadrupole-octupole-type configurations into the less degenerate shell model configurations. copyright 1998 The American Physical Society

  7. High-resolution X-ray crystal structure of bovine H-protein using the high-pressure cryocooling method

    International Nuclear Information System (INIS)

    Higashiura, Akifumi; Ohta, Kazunori; Masaki, Mika; Sato, Masaru; Inaka, Koji; Tanaka, Hiroaki; Nakagawa, Atsushi

    2013-01-01

    Using the high-pressure cryocooling method, the high-resolution X-ray crystal structure of bovine H-protein was determined at 0.86 Å resolution. This is the first ultra-high-resolution structure obtained from a high-pressure cryocooled crystal. Recently, many technical improvements in macromolecular X-ray crystallography have increased the number of structures deposited in the Protein Data Bank and improved the resolution limit of protein structures. Almost all high-resolution structures have been determined using a synchrotron radiation source in conjunction with cryocooling techniques, which are required in order to minimize radiation damage. However, optimization of cryoprotectant conditions is a time-consuming and difficult step. To overcome this problem, the high-pressure cryocooling method was developed (Kim et al., 2005 ▶) and successfully applied to many protein-structure analyses. In this report, using the high-pressure cryocooling method, the X-ray crystal structure of bovine H-protein was determined at 0.86 Å resolution. Structural comparisons between high- and ambient-pressure cryocooled crystals at ultra-high resolution illustrate the versatility of this technique. This is the first ultra-high-resolution X-ray structure obtained using the high-pressure cryocooling method

  8. Temperature induced development of porous structure of bituminous coal chars at high pressure

    Directory of Open Access Journals (Sweden)

    Natalia Howaniec

    2016-01-01

    Full Text Available The porous structure of chars affects their reactivity in gasification, having an impact on the course and product distribution of the process. The shape, size and connections between pores determine the mechanical properties of chars, as well as heat and mass transport in thermochemical processing. In the study the combined effects of temperature in the range of 973–1273 °K and elevated pressure of 3 MPa on the development of porous structure of bituminous coal chars were investigated. Relatively low heating rate and long residence time characteristic for the in-situ coal conversion were applied. The increase in the temperature to 1173 °K under pressurized conditions resulted in the enhancement of porous structure development reflected in the values of the specific surface area, total pore volume, micropore area and volume, as well as ratio of the micropore volume to the total pore volume. These effects were attributed to the enhanced vaporization and devolatilization, as well as swelling behavior along the increase of temperature and under high pressure, followed by a collapse of pores over certain temperature value. This proves the strong dependence of the porous structure of chars not only on the pyrolysis process conditions but also on the physical and chemical properties of the parent fuel.

  9. High-pressure behavior of intermediate scapolite: compressibility, structure deformation and phase transition

    Science.gov (United States)

    Lotti, Paolo; Comboni, Davide; Merlini, Marco; Hanfland, Michael

    2018-05-01

    Scapolites are common volatile-bearing minerals in metamorphic rocks. In this study, the high-pressure behavior of an intermediate member of the scapolite solid solution series (Me47), chemical formula (Na1.86Ca1.86K0.23Fe0.01)(Al4.36Si7.64)O24[Cl0.48(CO3)0.48(SO4)0.01], has been investigated up to 17.79 GPa, by means of in situ single-crystal synchrotron X-ray diffraction. The isothermal elastic behavior of the studied scapolite has been described by a III-order Birch-Murnaghan equation of state, which provided the following refined parameters: V 0 = 1110.6(7) Å3, {K_{{V_0}}} = 70(2) GPa ({β _{{V_0}}} = 0.0143(4) GPa-1) and {K_{{V}}^' = 4.8(7). The refined bulk modulus is intermediate between those previously reported for Me17 and Me68 scapolite samples, confirming that the bulk compressibility among the solid solution increases with the Na content. A discussion on the P-induced structure deformation mechanisms of tetragonal scapolite at the atomic scale is provided, along with the implications of the reported results for the modeling of scapolite stability. In addition, a single-crystal to single-crystal phase transition, which is displacive in character, has been observed toward a triclinic polymorph at 9.87 GPa. The high-pressure triclinic polymorph was found to be stable up to the highest pressure investigated.

  10. Synthesis and Structural Study of Sr2CuO3+δ Superconductor under High Pressure

    International Nuclear Information System (INIS)

    Qing-Qing, Liu; Fu-Ren, Wang; Feng-Ying, Li; Liang-Chen, Chen; Ri-Cheng, Yu; Chang-Qing, Jin; Yan-Chun, Li; Jing, Liu

    2008-01-01

    A single-phase Sr 2 CuO 3+δ superconductor is synthesized under high temperature and high pressure, in which oxygen atoms only partially occupy the apical sites next to the CuO 2 planes and act as hole-dopants. The superconducting transition temperature with T c max = 75 K is achieved in the material. Structure analysis from x-ray powder diffraction data show that this material crystallizes into a K 2 NiF 4 structure with tetragonal unit cell of a = 3. 795(3) Å and c = 12. 507(1) Å. Energy-dispersive synchrotron x-ray-diffraction studies at ambient are performed on powder samples of Sr 2 CuO 3+δ in a diamond-anvil cell at pressure up to 35 GPa. Anisotropic compressibility is found. Pressure-induced isostructural phase transition might exist as revealed by the discontinuous change of crystal cell volume V with pressure. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  11. Structural and electronic properties of Er-monopnictides under high pressure

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-05-01

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

  12. Hierarchically structured nanoporous carbon tubes for high pressure carbon dioxide adsorption

    Directory of Open Access Journals (Sweden)

    Julia Patzsch

    2017-05-01

    Full Text Available Mesoscopic, nanoporous carbon tubes were synthesized by a combination of the Stoeber process and the use of electrospun macrosized polystyrene fibres as structure directing templates. The obtained carbon tubes have a macroporous nature characterized by a thick wall structure and a high specific surface area of approximately 500 m²/g resulting from their micro- and mesopores. The micropore regime of the carbon tubes is composed of turbostratic graphitic areas observed in the microstructure. The employed templating process was also used for the synthesis of silicon carbide tubes. The characterization of all porous materials was performed by nitrogen adsorption at 77 K, Raman spectroscopy, infrared spectroscopy, thermal gravimetric analysis (TGA, scanning electron microscopy (SEM as well as transmission electron microscopy (TEM. The adsorption of carbon dioxide on the carbon tubes at 25 °C at pressures of up to 30 bar was studied using a volumetric method. At 26 bar, an adsorption capacity of 4.9 mmol/g was observed. This is comparable to the adsorption capacity of molecular sieves and vertically aligned carbon nanotubes. The high pressure adsorption process of CO2 was found to irreversibly change the microporous structure of the carbon tubes.

  13. Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Li, Chunyu, E-mail: licy@hpstar.ac.cn, E-mail: yanhao@hpstar.ac.cn; Ke, Feng; Yu, Zhenhai; Chen, Zhiqiang; Yan, Hao, E-mail: licy@hpstar.ac.cn, E-mail: yanhao@hpstar.ac.cn [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); Hu, Qingyang [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015 (United States); Zhao, Jinggeng [Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080 (China)

    2016-04-07

    Here, we report comprehensive studies on the high-pressure structural and electrical transport properties of the layered transition metal chalcogenide (Cr{sub 2}S{sub 3}) up to 36.3 GPa. A structural phase transition was observed in the rhombohedral Cr{sub 2}S{sub 3} near 16.5 GPa by the synchrotron angle dispersive X-ray diffraction measurement using a diamond anvil cell. Through in situ resistance measurement, the electric resistance value was detected to decrease by an order of three over the pressure range of 7–15 GPa coincided with the structural phase transition. Measurements on the temperature dependence of resistivity indicate that it is a semiconductor-to-metal transition in nature. The results were also confirmed by the electronic energy band calculations. Above results may shed a light on optimizing the performance of Cr{sub 2}S{sub 3} based applications under extreme conditions.

  14. Structural and electronic properties of Er-monopnictides under high pressure

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  15. Structural Phase Transition and Compressibility of CaF2 Nanocrystals under High Pressure

    Directory of Open Access Journals (Sweden)

    Jingshu Wang

    2018-05-01

    Full Text Available The structural phase transition and compressibility of CaF2 nanocrystals with size of 23 nm under high pressure were investigated by synchrotron X-ray diffraction measurement. A pressure-induced fluorite to α-PbCl2-type phase transition starts at 9.5 GPa and completes at 20.2 GPa. The phase-transition pressure is lower than that of 8 nm CaF2 nanocrystals and closer to bulk CaF2. Upon decompression, the fluorite and α-PbCl2-type structure co-exist at the ambient pressure. The bulk modulus B0 of the 23 nm CaF2 nanocrystals for the fluorite and α-PbCl2-type phase are 103(2 and 78(2 GPa, which are both larger than those of the bulk CaF2. The CaF2 nanocrystals exhibit obviously higher incompressibility compare to bulk CaF2. Further analysis demonstrates that the defect effect in our CaF2 nanocrystals plays a dominant role in the structural stability.

  16. Nickel and cobalt filled multiwalled carbon nantubes : structural transformation under heavy ion irradiation and high pressure

    International Nuclear Information System (INIS)

    Misra, D.S.; Misra, A.; Tyagi, Pawan K.; Karamakar, S.; Sharma, Surinder M.

    2006-01-01

    Full text: The nickel and cobalt nano wires of diameters ranging from 5-15 nm are formed inside the multiwalled carbon nantubes using microwave plasma chemical vapor deposition in our laboratory. The nano wires inside the tubes are found to have a perfect crystalline structure and the crystalline planes of (111) orientations are aligned for FCC nickel and cobalt in a particular fashion. We find that the cobalt can exist either in FCC or HCP phase in confinement depending upon the diameter of the tubes. The irradiation of these nanowires with high energy Au + ions alter the orientation of the crystalline planes and generate various types of domains and defects in the nanowires. The complete amorphization of the walls of the nano tubes is observed at the fluence of 5x10 13 /cm 2 and results in amorphization of nickel nano wires as well. The cobalt nano wires have FCC structure in ambient conditions and transform to HCP cobalt irreversibly when subjected to high pressure of ∼9 GPa. Multi-walled carbon nano tubes that encapsulate the cobalt nano wires do not undergo any other structural transformation with pressure except partial reversible amorphization beyond 9 GPa

  17. Crystal Structures and Mechanical Properties of Ca2C at High Pressure

    Directory of Open Access Journals (Sweden)

    Qun Wei

    2016-07-01

    Full Text Available Recently, a new high-pressure semiconductor phase of Ca2C (space group Pnma was successfully synthesized, it has a low-pressure metallic phase (space group C2/m. In this paper, a systematic investigation of the pressure-induced phase transition of Ca2C is studied on the basis of first-principles calculations. The calculated enthalpy reveals that the phase transition which transforms from C2/m-Ca2C to Pnma-Ca2C occurs at 7.8 GPa, and it is a first-order phase transition with a volume drop of 26.7%. The calculated elastic constants show that C2/m-Ca2C is mechanically unstable above 6.4 GPa, indicating that the structural phase transition is due to mechanical instability. Both of the two phases exhibit the elastic anisotropy. The semiconductivity of Pnma-Ca2C and the metallicity of C2/m-Ca2C have been demonstrated by the electronic band structure calculations. The quasi-direct band gap of Pnma-Ca2C at 0 GPa is 0.86 eV. Furthermore, the detailed analysis of the total and partial density of states is performed to show the specific contribution to the Fermi level.

  18. Influence of high-pressure torsion on formation/destruction of nano-sized spinodal structures

    Science.gov (United States)

    Alhamidi, Ali; Edalati, Kaveh; Horita, Zenji

    2018-04-01

    The microstructures and hardness of Al - 30 mol.% Zn are investigated after processing by high-pressure torsion (HPT) for different numbers of revolutions, N = 1, 3, 10 or 25, as well as after post-HPT annealing at different temperatures, T = 373 K, 473 K, 573 K and 673 K. It was found that a work softening occurs by decreasing the grain size to the submicrometer level and increasing the fraction of high-angle boundaries. As a result of HPT processing, a complete decomposition of supersaturated solid solution of Zn in Al occurs and the spinodal structure is destroyed. This suggests that softening of the Al-Zn alloys after HPT is due to the decomposition of the supersaturated solid solution and destruction of spinodal decomposition. After post-HPT annealing, ultrafine-grained Al-Zn alloys show an unusual mechanical properties and its hardness increased to 187 HV. Microstructural analysis showed that the high hardness after post-HPT annealing is due to the formation of spinodal structures.

  19. Structural and electrical properties of TmTe under high pressure

    International Nuclear Information System (INIS)

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

    1997-01-01

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

  20. Enzymatic saccharification of high pressure assist-alkali pretreated cotton stalk and structural characterization.

    Science.gov (United States)

    Du, Shuang-kui; Su, Xia; Yang, Weihua; Wang, Yanqin; Kuang, Meng; Ma, Lei; Fang, Dan; Zhou, Dayun

    2016-04-20

    Cotton stalk is a potential biomass for bioethanol production, while the conversion of direct saccharification or biotransformation of cotton stalk is extremely low due to the recalcitrant nature of lignocellulose. To enhance the enzymatic conversion of cotton stalks, the enzymatic saccharification parameters of high pressure assist-alkali pretreatment (HPAP) cotton stalk were optimized in the present study. Results indicated that a maximum reducing sugar yield of 54.7g/100g dry biomass cellulose was achieved at a substrate concentration of 2%, 100rpm agitation, 0.6g/g enzyme loading, 40°C hydrolysis temperature, 50h saccharification time, and pH 5.0. Scanning electron microscopy, X-ray diffraction, and Fourier transform infrared spectroscopy were used to identify structural changes in native, pretreated biomass and hydrolyzed residues. Structural analysis revealed large part of amorphous cellulose and partial crystalline cellulose in the HPAP cotton stalk were hydrolyzed during enzymatic treatment. HPAP cotton stalk can be used as a potential feed stock for bioethanol production. Copyright © 2015 Elsevier Ltd. All rights reserved.

  1. High-Pressure Treatment of Non-Hydrated Flour Affects Structural Characteristics and Hydration

    Directory of Open Access Journals (Sweden)

    Sabina Jakobi

    2018-05-01

    Full Text Available In recent years, high-pressure treatment (HPT has become an established process concerning the preservation of food. However, studies dealing with the structural, and consequently functional modification of non-hydrated starchy matrices (moisture content ≤ 15% by HPT are missing. To close this knowledge gap, pressure (0–600 MPa, 10 min and pressurization time depending (0–20 min, 450 MPa alterations of wheat flour were investigated. Pressure rise from 0 to 600 MPa or pressurization time rise from 0 to 20 min resulted in a decline of amylopectin content from 68.3 ± 2.0% to 59.7 ± 1.5% (linearly, R2 = 0.83 and 59.6 ± 0.7% (sigmoidal, respectively. Thereby, detectable total amount of starch decreased from 77.7 ± 0.8% linearly to 67.6 ± 1.7%, and sigmoidal, to 69.4 ± 0.4%, respectively. Increase in pressure caused a linear decrease in gelatinization enthalpy of 33.2 ± 5.6%, and linear increase in hydration properties by 11.0 ± 0.6%. The study revealed structural and technological relevant alterations of starch-based food matrices with low moisture content by HPT, which must be taken into consideration during processing and preservation of food.

  2. High-pressure crystallography

    Science.gov (United States)

    Katrusiak, A.

    2008-01-01

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

  3. High-pressure electron-resonance studies of electronic, magnetic, and structural phase transitions. Progress report

    International Nuclear Information System (INIS)

    Pifer, J.H.; Croft, M.C.

    1983-01-01

    Research is described in development of a high-pressure electron-resonance probe capable of operating down to 1.5 0 K temperatures. The apparatus has been used to measure the EPR of a sample of DPPH at room temperature and zero pressure. EPR has been used to measure valence field instabilities in alloy systems. Studies have been done on metal-insulator transitions at high pressure, and are briefly described

  4. Electronic structure and superconductivity of divalent metals under very high pressure

    International Nuclear Information System (INIS)

    Bireckoven, B.

    1987-05-01

    A single crystal, high-pressure diamond cell has been developed for the study of superconductors under pressures to over 50 GPa. A high sensitivity AC-SQUID magnetometer has been employed to detect the diamagnetic response of the very small samples at T C . The T C (p)-dependence of the lead-manometer has been calibrated against the ruby-pressure-scale up to pressures of 30 GPa. In spite of the well-known fcc/hcp-transition at 13 GPa lead shows a smooth T C (p)-behaviour and thus is a very suitable manometer. Band structure calculations for the alkaline earth metals indicate an appreciable s-to-d transfer with increasing pressure. In fact, superconductivity was previously observed in the pressure induced d-transition metals Sr and Ba (however not yet in Ca). For the first time the author presents a quantitative investigation of T C as a function of p up to 50 GPa. Both elements turn out to be ''good'' superconductors featuring T C 's of about 7 K. The possibility of a generalized phase diagram for the alkaline earth metals will be critically discussed. At any rate, the occurrence of such high T C 's is rather strong evidence for a substantial d-transition metal character at high p. Investigations of very dilute BaEu-alloys up to 45 GPa reveal a strong monotonic increase of ΔT C = T C Ba -T C BaEu . (orig./GSCH)

  5. Analysis of the structural stability of the smectite submitted to high pressures and temperatures

    International Nuclear Information System (INIS)

    Alabarse, Frederico Gil

    2009-10-01

    The thermal stability of bentonite is of particular interest for containment barrier in nuclear waste disposal facilities. However, very little is known about the stability of smectite (principal component of bentonite) under high-pressure and high-temperature conditions (HPHT). The objective of this work was to investigate the stability of the smectite structure under HP-HT conditions. The HP-HT experiments were performed on toroidal chambers (TC) with pressure up 7.7 GPa and temperatures of 1000 deg C. The samples were characterized by X-ray diffraction after the HP-HT processing. Furthermore, one sample from the original material was analyzed using Fourier transformed infra-red (FTIR) in situ measurements on a diamond anvil cell (DAC) in experiments up to 12 GPa. The original sample of bentonite, calcium dioctahedral montmorillonite with small fraction of quartz, was characterized by FTIR, XRD, X-ray fluorescence (XRF), scanning electron microscopy (SEM), surface area, thermogravimetric analysis (TGA) and differential thermal analysis (DTA). In the experiment performed using the DAC up to 12 GPa, the FTIR in situ measurements analysis showed that the smectite structure is stable with a reversible deformation in the Si-O bond and that the smectite did not loose water. Experiments performed in TC at 7.7 GPa of pressure and 250 deg C of temperature, during 3.5 h showed, after analysis by XRD and FTIR, that the smectite structure is stable and did not loose water. Experiments performed in TC at 7.7 GPa of pressure and 1000 deg C of temperature, during 3.5 h showed, after analysis by XRD and SEM, the transformation of bentonite to the mineral assemblage: Coesite, Quartz, Kyanite and Pyrope. (author)

  6. Structural phase transition and elastic properties of AnAs (An= Th, U, Np, Pu) compounds at high pressure

    International Nuclear Information System (INIS)

    Aynyas, Mahendra; Arya, B.S.; Srivastava, Vipul; Sanyal, Sankar P.

    2006-01-01

    The high pressure behavior and pressure induced structural phase transition of mono arsenides (AnAs; An = Th, U, Np, Pu) have been investigated by using a three body interaction potential (TBI). This method has been found quite satisfactory in the case of other Rare-Earth compounds. The calculated compression curves of mono-arsenides obtained so have been compared with high pressure X-ray diffraction work. The theoretically predicted phase transition pressure and other structural properties for these compounds agree reasonably well with the measured values. (author)

  7. Deformed configurations, band structures and spectroscopic ...

    Indian Academy of Sciences (India)

    2014-03-20

    Mar 20, 2014 ... The deformed configurations and rotational band structures in =50 Ge and Se nuclei are studied by deformed Hartree–Fock with quadrupole constraint and angular momentum projection. Apart from the `almost' spherical HF solution, a well-deformed configuration occurs at low excitation. A deformed ...

  8. Effects of the ultra-high pressure on structure and α-glucosidase inhibition of polysaccharide from Astragalus.

    Science.gov (United States)

    Zhu, Zhen-Yuan; Luo, You; Dong, Guo-Ling; Ren, Yuan-Yuan; Chen, Li-Jing; Guo, Ming-Zhu; Wang, Xiao-Ting; Yang, Xue-Ying; Zhang, Yongmin

    2016-06-01

    A novel homogeneous polysaccharide fraction (APS) was extracted from Astragalus by hot water and purified by Sephadex G-100 and G-75 column. Its molecular weight was 693kDa. APS and APS with ultra-high pressure treatment exhibited significant inhibitory abilities on a-glucosidase, inhibition rate from high to low in order was 400MPa-APS, 300MPa-APS, 500MPa-APS and APS. The inhibition ​percentage of 400MPa-APS (1.5mg/mL) was 49% (max.). This suggested that the inhibitory activity of APS on a-glucosidase was improved by ultra-high pressure treatment. FT-IR, SEM, CD spectra, atomic force microscope and Congo red test analysis of APS and 400MPa-APS showed ultra-high pressure treatment didn't change the preliminary structure but had an effect on its advanced structure. Copyright © 2016 Elsevier B.V. All rights reserved.

  9. Structural distortion and electronic properties of NiO under high pressure: an ab initio GGA+U study

    International Nuclear Information System (INIS)

    Zhang Weibing; Hu Yulin; Han Keli; Tang Biyu

    2006-01-01

    The structural distortion and electronic properties of NiO under high pressure are investigated by means of first-principles calculations within the density functional theory (DFT) in the generalized gradient approximation (GGA). The strong electronic correlations are also taken into account in the form of GGA+U. Recent experiments implied that previous local density approximation (LDA) calculations incorrectly predicted structural distortion under high pressure, especially above 60 GPa. The present results show that even GGA calculations do not give a proper description of structural distortion under high pressure, although much improved structural and bulk properties are obtained. When strong correlations are included, overall agreement of the structural distortions of NiO under high pressure is obtained. The lattice constants a and c as well as the axial ratio c/a are in good agreement with experiment over the entire experimental pressure range. The successful prediction of the structural distortion of GGA+U can be attributed to the reasonable description of nearest-neighbour magnetic exchange interactions. In addition, we also analyse the density of states under different pressures. Present results indicate that, with increasing pressure, the bandwidth increases and the bandgap transits from being a mixture of charge-transfer and Mott-Hubbard type towards solely Mott-Hubbard type

  10. Structural phase transition of BaZrO3 under high pressure

    International Nuclear Information System (INIS)

    Yang, Xue; Li, Quanjun; Liu, Ran; Liu, Bo; Zhang, Huafang; Jiang, Shuqing; Zou, Bo; Cui, Tian; Liu, Bingbing; Liu, Jing

    2014-01-01

    We studied the phase transition behavior of cubic BaZrO 3 perovskite by in situ high pressure synchrotron X-ray diffraction experiments up to 46.4 GPa at room temperature. The phase transition from cubic phase to tetragonal phase was observed in BaZrO 3 for the first time, which takes place at 17.2 GPa. A bulk modulus 189 (26) GPa for cubic BaZrO 3 is derived from the pressure–volume data. Upon decompression, the high pressure phase transforms into the initial cubic phase. It is suggested that the unstable phonon mode caused by the rotation of oxygen octahedra plays a crucial role in the high pressure phase transition behavior of BaZrO 3

  11. Crystal structure and elasticity of Al-bearing phase H under high pressure

    Directory of Open Access Journals (Sweden)

    Guiping Liu

    2018-05-01

    Full Text Available Al has significant effect on properties of minerals. We reported crystal structure and elasticity of phase H, an important potential water reservoir in the mantle, which contains different Al using first principles simulations for understanding the effect of Al on the phase H. The crystal and elastic properties of Al end-member phase H (Al2O4H2 are very different from Mg end-member (MgSiO4H2 phase H and two aluminous phase H (Mg0.875Si0.875Al0.25O4H2 (12.5at%Al and Mg0.75Si0.75Al0.5O4H2 (25at% Al. However differences between Mg end-member phase H and aluminous phase H are slight except for the O-H bond length and octahedron volume. Al located at different crystal positions (original Mg or Si position of aluminous phase H has different AlO6 octahedral volumes. For three Al-bearing phase H, bulk modulus (K, shear modulus (G, compressional wave velocity (Vp and shear wave velocity (Vs increase with increasing Al content. Under high pressure, density of phase H increases with increasing Al content. The Al content affects the symmetry of the phase H and then affects the density and elastic constants of phase H. The total ground energy of phase H also increases with increasing Al content. So an energy barrier for the formation of solid solution of phase H with δ-phase AlOOH is expected. However, if the phase H with δ-phase AlOOH solid solution does exit in the mantle, it may become an important component of the mantle or leads to a low velocity layer at the mantle.

  12. Flame structure and NO generation in oxy-fuel combustion at high pressures

    International Nuclear Information System (INIS)

    Seepana, Sivaji; Jayanti, Sreenivas

    2009-01-01

    A numerical study of oxy-fuel combustion has been carried out in the pressure range of 0.1-3 MPa with methane as the fuel and carbondioxide-diluted oxygen with trace amount of nitrogen (termed here as c a ir) as the oxidant. The flame structure and NO generation rate have been calculated using the flamelet model with the detailed GRI 3.0 mechanism for two oxygen concentrations of 23.3% and 20% by weight in the oxidant at a strain rate of 40 s -1 (corresponding to a scalar dissipation rate of 1 s -1 ). It is observed that, for the reference case of 23.3 wt.% of oxygen, as the pressure increases, the peak temperature of the flame increases rapidly up to a pressure of 0.5 MPa, and more gradually at higher pressures. The concentrations of important intermediate radicals such as CH 3 , H and OH decrease considerably with increasing pressure while NO concentration follows the same trend as the temperature. Reducing the oxygen concentration to 20% by weight leads to an order of magnitude reduction in NO concentration. Also, for pressures greater than 0.3 MPa, the NO concentration decreases with increasing pressure in spite of the increasing peak flame temperatures. This can be attributed to the increasing domination of recombination reactions leading to less availability of the intermediate radicals H and OH which are necessary for the formation of NO by the thermal route. It is concluded that a stable, low NO x oxy-fuel flame can be obtained at high pressures at slightly increased dilution of oxygen

  13. Flame structure and NO generation in oxy-fuel combustion at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Seepana, Sivaji; Jayanti, Sreenivas [Department of Chemical Engineering, IIT Madras, Chennai 600 036 (India)

    2009-04-15

    A numerical study of oxy-fuel combustion has been carried out in the pressure range of 0.1-3 MPa with methane as the fuel and carbondioxide-diluted oxygen with trace amount of nitrogen (termed here as c{sub a}ir) as the oxidant. The flame structure and NO generation rate have been calculated using the flamelet model with the detailed GRI 3.0 mechanism for two oxygen concentrations of 23.3% and 20% by weight in the oxidant at a strain rate of 40 s{sup -1} (corresponding to a scalar dissipation rate of 1 s{sup -1}). It is observed that, for the reference case of 23.3 wt.% of oxygen, as the pressure increases, the peak temperature of the flame increases rapidly up to a pressure of 0.5 MPa, and more gradually at higher pressures. The concentrations of important intermediate radicals such as CH{sub 3}, H and OH decrease considerably with increasing pressure while NO concentration follows the same trend as the temperature. Reducing the oxygen concentration to 20% by weight leads to an order of magnitude reduction in NO concentration. Also, for pressures greater than 0.3 MPa, the NO concentration decreases with increasing pressure in spite of the increasing peak flame temperatures. This can be attributed to the increasing domination of recombination reactions leading to less availability of the intermediate radicals H and OH which are necessary for the formation of NO by the thermal route. It is concluded that a stable, low NO{sub x} oxy-fuel flame can be obtained at high pressures at slightly increased dilution of oxygen. (author)

  14. The influence of hyaluronan on the structure of a DPPC-bilayer under high pressures.

    Science.gov (United States)

    Zander, Thomas; Wieland, D C Florian; Raj, Akanksha; Wang, Min; Nowak, Benedikt; Krywka, Christina; Dėdinaitė, Andra; Claesson, Per Martin; Garamus, Vasil M; Schreyer, Andreas; Willumeit-Römer, Regine

    2016-06-01

    The superior lubrication properties of synovial joints have inspired many studies aiming at uncovering the molecular mechanisms which give rise to low friction and wear. However, the mechanisms are not fully understood yet, and, in particular, it has not been elucidated how the biolubricants present at the interface of cartilage respond to high pressures, which arise during high loads of joints. In this study we utilize a simple model system composed of two biomolecules that have been implied as being important for joint lubrication. It consists of a solid supported dipalmitoylphosphatidylcholin (DPPC) bilayer, which was formed via vesicles fusion on a flat Si wafer, and the anionic polysaccharide hyaluronan (HA). We first characterized the structure of the HA layer that adsorbed to the DPPC bilayers at ambient pressure and different temperatures using X-ray reflectivity (XRR) measurements. Next, XRR was utilized to evaluate the response of the system to high hydrostatic pressures, up to 2kbar (200MPa), at three different temperatures. By means of fluorescence microscopy images the distribution of DPPC and HA on the surface was visualized. Our data suggest that HA adsorbs to the headgroup region that is oriented towards the water side of the supported bilayer. Phase transitions of the bilayer in response to temperature and pressure changes were also observed in presence and absence of HA. Our results reveal a higher stability against high hydrostatic pressures for DPPC/HA composite layers compared to that of the DPPC bilayer in absence of HA. Copyright © 2016 Elsevier B.V. All rights reserved.

  15. Deformed configurations, band structures and spectroscopic ...

    Indian Academy of Sciences (India)

    2014-03-20

    Mar 20, 2014 ... Our study gives insight into possible deformed structures at spherical shell closure. ... Considerable experimental and theoretical efforts ... True deformation effects can be seen only by considering configuration mixing.

  16. Structural behavior of Tl-exchanged natrolite at high pressure depending on the composition of pressure-transmitting medium

    Science.gov (United States)

    Seryotkin, Yu. V.; Bakakin, V. V.; Likhacheva, A. Yu.; Dementiev, S. N.; Rashchenko, S. V.

    2017-10-01

    The structural evolution of Tl-exchanged natrolite with idealized formula Tl2[Al2Si3O10]·2H2O, compressed in penetrating (water:ethanol 1:1) and non-penetrating (paraffin) media, was studied up to 4 GPa. The presence of Tl+ with non-bonded electron lone pairs, which can be either stereo-chemically active or passive, determines distinctive features of the high-pressure behavior of the Tl-form. The effective volume of assemblages Tl+(O,H2O) n depends on the E-pairs activity: single-sided coordination correlates with smaller volumes. At ambient conditions, there are two types of Tl positions, only one of them having a nearly single-sided coordination as a characteristic of stereo-activity of the Tl+ E pair. Upon the compression in paraffin, a phase transition occurs: a 5% volume contraction of flexible natrolite framework is accompanied by the conversion of all the Tl+ cations into stereo-chemically active state with a single-sided coordination. This effect requires the reconstruction of all the extra-framework subsystems with the inversion of the cation and H2O positions. The compression in water-containing medium leads to the increase of H2O content up to three molecules pfu through the filling of partly vacant positions. This hinders a single-sided coordination of Tl ions and preserves the configuration of their ion-molecular subsystem. It is likely that the extra-framework subsystem is responsible for the super-structure modulation.

  17. A structural view of Pd model catalysts : high-pressure surface X-Ray diffraction

    NARCIS (Netherlands)

    Rijn, Richard van

    2012-01-01

    This thesis describes the development of a combined high-pressure/ultrahigh-vacuum flow reactor for the study of model catalysts by means of surface x-ray diffraction and grazing incidence small angle scattering. The system was used to measure a stability diagram for the different oxide phases

  18. High Pressure Scanning Tunneling Microscopy and High PressureX-ray Photoemission Spectroscopy Studies of Adsorbate Structure,Composition and Mobility during Catalytic Reactions on A Model SingleCrystal

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-01-01

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

  19. High-pressure polymorphism of As2S3 and new AsS2 modification with layered structure

    Science.gov (United States)

    Bolotina, N. B.; Brazhkin, V. V.; Dyuzheva, T. I.; Katayama, Y.; Kulikova, L. F.; Lityagina, L. V.; Nikolaev, N. A.

    2014-01-01

    At normal pressure, the As2S3 compound is the most stable equilibrium modification with unique layered structure. The possibility of high-pressure polymorphism of this substance remains questionable. Our research showed that the As2S3 substance was metastable under pressures P > 6 GPa decomposing into two high-pressure phases: As2S3 → AsS2 + AsS. New AsS2 phase can be conserved in the single crystalline form in metastable state at room pressure up to its melting temperature (470 K). This modification has the layered structure with P1211 monoclinic symmetry group; the unit-cell values are a = 7.916(2) Å, b = 9.937(2) Å, c = 7.118(1) Å, β = 106.41° ( Z = 8, density 3.44 g/cm3). Along with the recently studied AsS high-pressure modification, the new AsS2 phase suggests that high pressure polymorphism is a very powerful tool to create new layered-structure phases with "wrong" stoichiometry.

  20. High-resolution X-ray crystal structure of bovine H-protein using the high-pressure cryocooling method.

    Science.gov (United States)

    Higashiura, Akifumi; Ohta, Kazunori; Masaki, Mika; Sato, Masaru; Inaka, Koji; Tanaka, Hiroaki; Nakagawa, Atsushi

    2013-11-01

    Recently, many technical improvements in macromolecular X-ray crystallography have increased the number of structures deposited in the Protein Data Bank and improved the resolution limit of protein structures. Almost all high-resolution structures have been determined using a synchrotron radiation source in conjunction with cryocooling techniques, which are required in order to minimize radiation damage. However, optimization of cryoprotectant conditions is a time-consuming and difficult step. To overcome this problem, the high-pressure cryocooling method was developed (Kim et al., 2005) and successfully applied to many protein-structure analyses. In this report, using the high-pressure cryocooling method, the X-ray crystal structure of bovine H-protein was determined at 0.86 Å resolution. Structural comparisons between high- and ambient-pressure cryocooled crystals at ultra-high resolution illustrate the versatility of this technique. This is the first ultra-high-resolution X-ray structure obtained using the high-pressure cryocooling method.

  1. THE STRUCTURE OF SURFACE H{sub 2}O LAYERS OF ICE-COVERED PLANETS WITH HIGH-PRESSURE ICE

    Energy Technology Data Exchange (ETDEWEB)

    Ueta, S.; Sasaki, T., E-mail: ueta@geo.titech.ac.jp, E-mail: takanori@geo.titech.ac.jp [Earth and Planetary Sciences, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8551 (Japan)

    2013-10-01

    Many extrasolar (bound) terrestrial planets and free-floating (unbound) planets have been discovered. While the existence of bound and unbound terrestrial planets with liquid water is an important question, of particular importance is the question of these planets' habitability. Even for a globally ice-covered planet, geothermal heat from the planetary interior may melt the interior ice, creating an internal ocean covered by an ice shell. In this paper, we discuss the conditions that terrestrial planets must satisfy for such an internal ocean to exist on the timescale of planetary evolution. The question is addressed in terms of planetary mass, distance from a central star, water abundance, and abundance of radiogenic heat sources. In addition, we investigate the structure of the surface H{sub 2}O layers of ice-covered planets by considering the effects of ice under high pressure (high-pressure ice). As a fiducial case, a 1 M{sub ⊕} planet at 1 AU from its central star and with 0.6-25 times the H{sub 2}O mass of the Earth could have an internal ocean. We find that high-pressure ice layers may appear between the internal ocean and the rock portion on a planet with an H{sub 2}O mass over 25 times that of the Earth. The planetary mass and abundance of surface water strongly restrict the conditions under which an extrasolar terrestrial planet may have an internal ocean with no high-pressure ice under the ocean. Such high-pressure ice layers underlying the internal ocean are likely to affect the habitability of the planet.

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

    Science.gov (United States)

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

    2013-01-01

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

  3. Interlocking multi-material components made of structured steel sheets and high-pressure die cast aluminium

    Science.gov (United States)

    Senge, S.; Brachmann, J.; Hirt, G.; Bührig-Polaczek, A.

    2017-10-01

    Lightweight design is a major driving force of innovation, especially in the automotive industry. Using hybrid components made of two or more different materials is one approach to reduce the vehicles weight and decrease fuel consumption. As a possible way to increase the stiffness of multi-material components, this paper presents a process chain to produce such components made of steel sheets and high-pressure die cast aluminium. Prior to the casting sequence the steel sheets are structured in a modified rolling process which enables continuous interlocking with the aluminium. Two structures manufactured by this rolling process are tested. The first one is a channel like structure and the second one is a channel like structure with undercuts. These undercuts enable the formation of small anchors when the molten aluminium fills them. The correlation between thickness reduction during rolling and the shape of the resulting structure was evaluated for both structures. It can be stated that channels with a depth of up to 0.5 mm and a width of 1 mm could be created. Undercuts with different size depending on the thickness reduction could be realised. Subsequent aluminium high-pressure die casting experiments were performed to determine if the surface structure can be filled gap-free with molten aluminium during the casting sequence and if a gap-free connection can be achieved after contraction of the aluminium. The casting experiments showed that both structures could be filled during the high-pressure die casting. The channel like structure results in a gap between steel and aluminium after contraction of the cast metal whereas the structure with undercuts leads to a good interlocking resulting in a gap-free connection.

  4. The structural properties of Zr-based bulk metallic glasses subjected to high pressure torsion at different temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Boltynjuk, E. V., E-mail: boltynjuk@gmail.com; Ubyivovk, E. V.; Kshumanev, A. M. [Saint Petersburg State University, 28 Universitetskiy pr., Saint Petersburg, 198504 (Russian Federation); Gunderov, D. V.; Lukianov, A. V. [Ufa State Aviation Technical University, K. Marks 12, Ufa, 450000 (Russian Federation); Bednarz, A. [Faculty of Mechanical Engineering and Aeronautics, Department of Aircraft and Aircraft Engines, Rzeszow University of Technology, Al. Powstancow Warszawy 8, 35-959 Rzeszow (Poland); Valiev, R. Z. [Saint Petersburg State University, 28 Universitetskiy pr., Saint Petersburg, 198504 (Russian Federation); Ufa State Aviation Technical University, K. Marks 12, Ufa, 450000 (Russian Federation)

    2016-06-17

    The structural properties of a Zr{sub 62}Cu{sub 22}Al{sub 10}Fe{sub 5}Dy{sub 1} bulk metallic glasses were investigated. Cylindrical rods of the Zr{sub 62}Cu{sub 22}Al{sub 10}Fe{sub 5}Dy{sub 1} BMG were subjected to high pressure torsion at temperatures of 20°C and 150°C. X-ray diffraction, transmission electron microscopy were used to determine peculiarities of the modified structure. Analysis of fracture surfaces, nanohardness measurements were conducted to investigate the influence of structural changes on mechanical behavior of processed samples.

  5. The structural properties of Zr-based bulk metallic glasses subjected to high pressure torsion at different temperatures

    International Nuclear Information System (INIS)

    Boltynjuk, E. V.; Ubyivovk, E. V.; Kshumanev, A. M.; Gunderov, D. V.; Lukianov, A. V.; Bednarz, A.; Valiev, R. Z.

    2016-01-01

    The structural properties of a Zr_6_2Cu_2_2Al_1_0Fe_5Dy_1 bulk metallic glasses were investigated. Cylindrical rods of the Zr_6_2Cu_2_2Al_1_0Fe_5Dy_1 BMG were subjected to high pressure torsion at temperatures of 20°C and 150°C. X-ray diffraction, transmission electron microscopy were used to determine peculiarities of the modified structure. Analysis of fracture surfaces, nanohardness measurements were conducted to investigate the influence of structural changes on mechanical behavior of processed samples.

  6. Development of loose part signal location estimating technique in high pressured structure

    Energy Technology Data Exchange (ETDEWEB)

    Rhee, Ill Keun; Choi, Jae Won; Kim, Yong Up; Kim, Taek Hwan; Song, Young Joong [Hannam University, Taejon (Korea, Republic of)

    1997-07-01

    The main purpose of this project is to develop the metallic loose parts monitoring and diagnosis technology. This will contribute to the development of the domestic technology, and, at the some time, to the development of related domestic industries. This study has been performed as 3-year-project,= to provide to basic requirements in developing the integrated and intelligent loose part monitoring and diagnosis system for Reactor Pressure Vessel (RPV). The results from this project is expected to be applied to the development of the integrated and intelligent loose part monitoring and diagnosis system which can be used to analyze the main cause of the malfunctioning of the system under the worst circumstance - high temperature, high pressure and high speed of the flow of reactor coolant, with the efficient software package that could classify the characteristics of the metallic loose parts occurred inside the RPV of the nuclear steam supply system. (Author) 39 refs., 7 tabs., 74 figs.

  7. Structural and electronic properties of superconductor MgB sub 2 under high pressure

    CERN Document Server

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

    2002-01-01

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

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  9. Structure and bulk modulus of Ln-doped UO{sub 2} (Ln = La, Nd) at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Rittman, Dylan R., E-mail: drittman@stanford.edu [Department of Geological Sciences, Stanford University, Stanford, CA 94305 (United States); Park, Sulgiye; Tracy, Cameron L. [Department of Geological Sciences, Stanford University, Stanford, CA 94305 (United States); Zhang, Lei [Peter A. Rock Thermochemistry Laboratory and NEAT ORU, University of California Davis, Davis, CA 95616 (United States); Department of Chemical Engineering and Materials Science, University of California Davis, Davis, CA 95616 (United States); Palomares, Raul I.; Lang, Maik [Department of Nuclear Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Navrotsky, Alexandra [Peter A. Rock Thermochemistry Laboratory and NEAT ORU, University of California Davis, Davis, CA 95616 (United States); Department of Chemical Engineering and Materials Science, University of California Davis, Davis, CA 95616 (United States); Mao, Wendy L. [Department of Geological Sciences, Stanford University, Stanford, CA 94305 (United States); Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, CA 94025 (United States); Ewing, Rodney C. [Department of Geological Sciences, Stanford University, Stanford, CA 94305 (United States)

    2017-07-15

    The structure of lanthanide-doped uranium dioxide, Ln{sub x}U{sub 1-x}O{sub 2-0.5x+y} (Ln = La, Nd), was investigated at pressures up to ∼50–55 GPa. Samples were synthesized with different lanthanides at different concentrations (x ∼ 0.2 and 0.5), and all were slightly hyperstoichiometric (y ∼ 0.25–0.4). In situ high-pressure synchrotron X-ray diffraction was used to investigate their high-pressure phase behavior and determine their bulk moduli. All samples underwent a fluorite-to-cotunnite phase transformation with increasing pressure. The pressure of the phase transformation increased with increasing hyperstoichiometry, which is consistent with results from previous computational simulations. Bulk moduli are inversely proportional to both the ionic radius of the lanthanide and its concentration, as quantified using a weighted cationic radius ratio. This trend was found to be consistent with the behavior of other elastic properties measured for Ln-doped UO{sub 2}, such as Young's modulus. - Highlights: •Ln-doped UO{sub 2} transforms from fluorite to cotunnite at high pressure. •Transition pressure increases with increasing hyperstoichiometry. •Bulk modulus decreases with increasing Ln-dopant radius and concentration.

  10. Effects of structural modification via high-pressure annealing on solution-processed InGaO films and thin-film transistors

    International Nuclear Information System (INIS)

    Rim, You Seung; Choi, Hyung-Wook; Kim, Kyung Hwan; Kim, Hyun Jae

    2016-01-01

    We investigated the structural modification of solution-processed nanocrystalline InGaO films via high-pressure annealing and fabricated thin-film transistors. The grain size of InGaO films annealed in the presence of oxygen under high pressure was significantly changed compared the films annealed without high pressure ambient. The O1s XPS peak distribution of InGaO films annealed under high pressure at 350 °C showed a peak similar to that of the non-pressure annealed film at 500 °C. The high-pressure annealing process promoted the elimination of organic residues and dehydroxylation of the metal hydroxide (M–OH) complex. We confirmed the improved device performance of high-pressure annealed InGaO-based thin-film transistors owing to the reduction in charge-trap density. (paper)

  11. Exploring the coordination change of vanadium and structure transformation of metavanadate MgV2O6 under high pressure

    Science.gov (United States)

    Tang, Ruilian; Li, Yan; Xie, Shengyi; Li, Nana; Chen, Jiuhua; Gao, Chunxiao; Zhu, Pinwen; Wang, Xin

    2016-01-01

    Raman spectroscopy, synchrotron angle-dispersive X-ray diffraction (ADXRD), first-principles calculations, and electrical resistivity measurements were carried out under high pressure to investigate the structural stability and electrical transport properties of metavanadate MgV2O6. The results have revealed the coordination change of vanadium ions (from 5+1 to 6) at around 4 GPa. In addition, a pressure-induced structure transformation from the C2/m phase to the C2 phase in MgV2O6 was detected above 20 GPa, and both phases coexisted up to the highest pressure. This structural phase transition was induced by the enhanced distortions of MgO6 octahedra and VO6 octahedra under high pressure. Furthermore, the electrical resistivity decreased with pressure but exhibited different slope for these two phases, indicating that the pressure-induced structural phase transitions of MgV2O6 was also accompanied by the obvious changes in its electrical transport behavior. PMID:27924843

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

    Science.gov (United States)

    Elrod, David A.

    1989-01-01

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

  13. Theoretical analysis of the structural phase transformation in the ZnO under high pressure

    Science.gov (United States)

    Verma, Saligram; Jain, Arvind; Nagarch, R. K.; Shah, S.; Kaurav, Netram

    2018-05-01

    We report a phenomenological model based calculation of pressure-induced structural phase transition and elastic properties of ZnO compound. Gibb's free energy is obtained as a function of pressure by applying an effective inter ionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. From the present study, we predict a structural phase transition from ZnS structure (B3) to NaCl structure (B1) at 8.5 GPa. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

  14. Spiral chain structure of high pressure selenium-II' and sulfur-II from powder x-ray diffraction

    International Nuclear Information System (INIS)

    Fujihisa, Hiroshi; Yamawaki, Hiroshi; Sakashita, Mami; Yamada, Takahiro; Honda, Kazumasa; Akahama, Yuichi; Kawamura, Haruki; Le Bihan, Tristan

    2004-01-01

    The structure of high pressure phases, selenium-II ' (Se-II ' ) and sulfur-II (S-II), for α-Se 8 (monoclinic Se-I) and α-S 8 (orthorhombic S-I) was studied by powder x-ray diffraction experiments. Se-II ' and S-II were found to be isostructural and to belong to the tetragonal space group I4 1 /acd, which is made up of 16 atoms in the unit cell. The structure consisted of unique spiral chains with both 4 1 and 4 3 screws. The results confirmed that the structure sequence of the pressure-induced phase transitions for the group VIb elements depended on the initial molecular form. The chemical bonds of the phases are also discussed from the interatomic distances that were obtained

  15. The influence of high pressure and high temperature on the structure of ZrO sub 2 nanosolids

    CERN Document Server

    Xu Da Peng; LiuShue; Wang Quan Yong; Su Wen Hui

    2002-01-01

    Using nanoparticles of ZrO sub 2 (disordered structure) prepared by the method of precipitation as starting materials, ZrO sub 2 nanosolids have been synthesized under different pressures and at different temperatures. The x-ray diffraction results show that the crystallization temperature of the nanoparticles and the temperature at which the structural cubic-monoclinic transformation occurs are obviously reduced for the nanosolids synthesized under high pressure. X-ray photoelectron spectroscopy and EPR measurements indicate that there are some Zr sup 3 sup + ions in nanosolids. With increasing pressure, the number of Zr sup 3 sup + ions in the nanosolids essentially does not vary, and yet the content of oxygen ions with unsaturated bonds and dangling bonds in the interfacial region gradually decreases. The effect of synthesis pressure on the structure and interface states is mainly due to the decrease of the interatomic distance and the increasing interdiffusion of atoms in the interface phase.

  16. First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure

    Science.gov (United States)

    Wang, Z. P.; Fang, Q. H.; Li, J.; Liu, B.

    2018-04-01

    Structural, mechanical and electronic properties of βTiNb alloy under high pressure have been investigated based on the density functional theory (DFT). The dependences of dimensionless volume ratio, elastic constants, bulk modulus, Young's modulus, shear modulus, ductile/brittle, anisotropy and Poisson's ratio on applied pressure are all calculated successfully. The results reveal that βTiNb alloy is mechanically stable under pressure below 23.45 GPa, and the pressure-induced phase transformation could occur beyond this critical value. Meanwhile, the applied pressure can effectively promote the mechanical properties of βTiNb alloy, including the resistances to volume change, elastic deformation and shear deformation, as well as the material ductility and metallicity. Furthermore, the calculated electronic structures testify that βTiNb alloy performs the metallicity and the higher pressure reduces the structural stability of unit cell.

  17. Superconducting and Structural Transitions in the β-Pyrochlore Oxide KOs2O6 under High Pressure

    Science.gov (United States)

    Ogusu, Hiroki; Takeshita, Nao; Izawa, Koichi; Yamaura, Jun-ichi; Ohishi, Yasuo; Tsutsui, Satoshi; Okamoto, Yoshihiko; Hiroi, Zenji

    2010-11-01

    Rattling-induced superconductivity in the β-pyrochlore oxide KOs2O6 is investigated under high pressure up to 5 GPa. Resistivity measurements in a high-quality single crystal reveal a gradual decrease in the superconducting transition temperature Tc from 9.7 K at 1.0 GPa to 6.5 K at 3.5 GPa, followed by a sudden drop to 3.3 K at 3.6 GPa. Powder X-ray diffraction experiments show a structural transition from cubic to monoclinic or triclinic at a similar pressure. The sudden drop in Tc is ascribed to this structural transition, by which an enhancement in Tc due to a strong electron-rattler interaction present in the low-pressure cubic phase is abrogated as the rattling of the K ion is completely suppressed or weakened in the high-pressure phase of reduced symmetry. In addition, we find two anomalies in the temperature dependence of resistivity in the low-pressure phase, which may be due to subtle changes in rattling vibration.

  18. Effects of high-speed homogenization and high-pressure homogenization on structure of tomato residue fibers.

    Science.gov (United States)

    Hua, Xiao; Xu, Shanan; Wang, Mingming; Chen, Ying; Yang, Hui; Yang, Ruijin

    2017-10-01

    Tomato residue fibers obtained after derosination and deproteinization were processed by high-speed homogenization (HSH) and high-pressure homogenization (HPH), and their effects on fiber structure was investigated, respectively. Characterizations including particle size distribution, SEM, TEM and XRD were performed. HSH could break raw fibers to small particles of around 60μm, while HPH could reshape fibers to build network structure. Microfibrils were released and their nanostructure consisting of elementary fibrils was observed by TEM. XRD patterns indicated both HSH and HPH could hardly alter the nanostructure of the fibers. Physicochemical properties including expansibility, WHC and OHC were determined. Both HSH and HPH could increase the soluble fiber content by about 8%, but HSH-HPH combined processing did not show better result. Acid (4mol/L HCl) was used in replacement of water medium and the acidic degradation of fibers could be promoted by high speed shearing or high pressure processing. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. High Pressure Scanning Tunneling Microscopy Studies of AdsorbateStructure and Mobility during Catalytic Reactions: Novel Design of anUltra High Pressure, High Temperature Scanning Tunneling MicroscopeSystem for Probing Catalytic Conversions

    Energy Technology Data Exchange (ETDEWEB)

    Tang, David Chi-Wai [Univ. of California, Berkeley, CA (United States)

    2005-05-16

    The aim of the work presented therein is to take advantage of scanning tunneling microscope’s (STM) capability for operation under a variety of environments under real time and at atomic resolution to monitor adsorbate structures and mobility under high pressures, as well as to design a new generation of STM systems that allow imaging in situ at both higher pressures (35 atm) and temperatures (350 °C).

  20. Revisiting local structural changes in GeO2 glass at high pressure.

    Science.gov (United States)

    Dong, Juncai; Yao, HuRong; Guo, Zhiying; Jia, Quanjie; Wang, Yan; An, Pengfei; Gong, Yu; Liang, Yaxiang; Chen, Dongliang

    2017-09-18

    Despite the great importance in fundamental and industrial fields, understanding structural changes for pressure-induced polyamorphism in network-forming glasses remains a formidable challenge. Here, we revisited the local structural transformations in GeO2 glass up to 54 GPa using x-ray absorption fine structure (XAFS) spectroscopy via a combination diamond anvil cell and polycapillary half-lens. Three polyamorphic transitions can be clearly identified by XAFS structure refinement. First, a progressive increase of the nearest Ge-O distance and bond disorder to a maximum at ~5-16 GPa, in the same pressure region of previously observed tetrahedral-octahedral transformation. Second, a markedly decrease of the nearest Ge-O distance at ~16-22.6 GPa but a slight increase at ~22.6-32.7 GPa, with a concomitant decrease of bond disorder. This stage can be related to a second-order-like transition from less dense to dense octahedral glass. Third, another decrease in the nearest Ge-O distance at ~32.7-41.4 GPa but a slight increase up to 54 GPa, synchronized with a gradual increase of bond disorder. This stage provides strong evidence for ultrahigh-pressure polyamorphism with coordination number >6. Furthermore, cooperative modification is observed in more distant shells. Those results provide a unified local structural picture for elucidating the polyamorphic transitions and densification process in GeO2 glass. © 2017 IOP Publishing Ltd.

  1. Revisiting local structural changes in GeO2 glass at high pressure.

    Science.gov (United States)

    Dong, Juncai; Yao, Hurong; Guo, Zhiying; Jia, Quanjie; Wang, Yan; An, Pengfei; Gong, Yu; Liang, Yaxiang; Chen, Dongliang

    2017-10-20

    Despite the great importance in fundamental and industrial fields, understanding structural changes for pressure-induced polyamorphism in network-forming glasses remains a formidable challenge. Here, we revisited the local structural transformations in GeO 2 glass up to 54 GPa using x-ray absorption fine structure (XAFS) spectroscopy via a combination diamond anvil cell and polycapillary half-lens. Three polyamorphic transitions can be clearly identified by XAFS structure refinement. First, a progressive increase of the nearest Ge-O distance and bond disorder to a maximum at ~5-16 GPa, in the same pressure region of previously observed tetrahedral-octahedral transformation. Second, a marked decrease of the nearest Ge-O distance at ~16-22.6 GPa but a slight increase at ~22.6-32.7 GPa, with a concomitant decrease of bond disorder. This stage can be related to a second-order-like transition from less dense to dense octahedral glass. Third, another decrease in the nearest Ge-O distance at ~32.7-41.4 GPa but a slight increase up to 54 GPa, synchronized with a gradual increase of bond disorder. This stage provides strong evidence for ultrahigh-pressure polyamorphism with coordination number  >6. Furthermore, cooperative modification is observed in more distant shells. Those results provide a unified local structural picture for elucidating the polyamorphic transitions and densification process in GeO 2 glass.

  2. 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.

  3. Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Panchal, J. M., E-mail: amitjignesh@yahoo.co.in [Government Engineering College, Gandhinagar382028, Gujarat (India); Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India); Joshi, Mitesh [Government Polytechnic for Girls, Athwagate, Surat395001, Gujarat (India); Gajjar, P. N., E-mail: pngajjar@rediffmail.com [Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India)

    2016-05-06

    A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

  4. Elastic, thermal and high pressure structural properties of heavy rare earth antimonides

    International Nuclear Information System (INIS)

    Soni, P.; Pagare, G.; Sanyal, S.P.

    2009-01-01

    Pressure induced structural phase transition of two heavy rare earth antimonides (RESb; RE=Ho, Er) have been studied theoretically by using an inter-ionic potential theory. This method has been found quite satisfactory in the case of pnictides of rare earth and describes the crystal properties in the framework of rigid-ion modal. The long-range Coulomb interaction, short-range repulsive interaction and van der Waals (vdW) interactions are properly incorporated in this theory. These compounds exhibit first order crystallographic phase transition from their NaCl-type structure to CsCl-type structure at 27 GPa and 33.2 GPa, respectively. The bulk moduli of RESb compounds are compared with the experimental values of elastic constants. We have also calculated the Debye temperature by incorporating the elastic constants for both the rare earth antimonides. (author)

  5. Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

    International Nuclear Information System (INIS)

    Panchal, J. M.; Joshi, Mitesh; Gajjar, P. N.

    2016-01-01

    A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

  6. Na2TiGeO5: Crystal structure stability at low temperature and high pressure

    DEFF Research Database (Denmark)

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

    2008-01-01

    The temperature evolution of the lattice parameters measured from 295 to 125 K exhibits a small instability below T-c approximate to 278 K, indicating ferroelastic properties of Na2TiGeO5. The behavior is related to the specific crystal structure built of polyhedral layers with shared TiO5 pyrami...

  7. Modelling the fluid structure interaction produced by a waterhammer during shutdown of high-pressure pumps

    International Nuclear Information System (INIS)

    Erath, W.; Nowotny, B.; Maetz, J.

    1999-01-01

    Measurements of an experiment in a pipe system with pump shutdown and valve closing have been performed in the nuclear power plant KRB II (Gundremmingen, Germany). Comparative calculations of fluid and structure including interaction show an excellent agreement with the measured results. Theory and implementation of the fluid structure interaction (FSI) and the results of the comparison are described. The following measurements have been compared with calculations: (1) experiments in Delft, Netherlands to analyse the FSI; and (2) experiment with pump shutdown and valve closing in the nuclear power plant KRB II has been performed. It turns out, that the consideration of the FSI is necessary for an exact calculation of 'soft' piping systems. It has significant application in current waterhammer problems. For example, water column closure, vapour collapse, check valve slamming continues to create waterhammers in the energy industry. An important consequence of the FSI is mostly a significant increase of the effective structural damping. This mitigates - so far in all KED's calculations the FSI has taken into account - an amplification of pipe movements due to pressure waves in resonance with structural eigenvalues. To investigate the integrity of pipe systems pipe stresses are calculated. Taking FSI into account they are reduced by 10-40% in the actual case. (orig.)

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

    International Nuclear Information System (INIS)

    Zhang Bin; Liang Yongcheng; Sun Huiyu

    2007-01-01

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

  9. Structural distortions in 5-10 nm silver nanoparticles under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Koski, Kristie J.; Kamp, Noelle M.; Kunz, Martin; Knight, Jason K.; Alivisatos, A.P.; Smith, R.K.

    2008-10-13

    We present experimental evidence that silver nanoparticles in the size range of 5-10 nm undergo a reversible structural transformation under hydrostatic pressures up to 10 GPa. We have used x-ray diffraction with a synchrotron light source to investigate pressure-dependent and size-dependent trends in the crystal structure of silver nanoparticles in a hydrostatic medium compressed in a diamond-anvil cell. Results suggest a reversible linear pressure-dependent rhombohedral distortion which has not been previously observed in bulk silver. We propose a mechanism for this transition that considers the bond-length distribution in idealized multiply twinned icosahedral particles. To further support this hypothesis, we also show that similar measurements of single-crystal platinum nanoparticles reveal no such distortions.

  10. Novel structures and superconductivities of calcium–lithium alloys at high pressures: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Ying, E-mail: xuying3270@cust.edu.cn; Chen, Changbo; Wang, Sihan; Sun, Xiuping

    2016-06-05

    Exposing a material to high pressures can fundamentally influence its crystal and electronic structure, leading to the formation of new materials with unique physical and chemical properties. Here, we have conducted a systematic search for Ca–Li alloys by using a global minima search based on particle-swarm optimization algorithm in combination with density functional theory calculations. We predict that Calcium and Lithium with a high Ca composition CaLi, Ca{sub 2}Li and Ca{sub 3}Li exist, and a strikingly decomposition-combination-decomposition oscillating behavior with pressure is revealed. All predicted Ca–Li compounds are metallic and good electron–phonon superconductors with transition temperatures (T{sub c}) of around 8–19 K. The superconductivity mainly originates from the low-energy Ca vibrations and the pressure dependence of T{sub c} is dominated by the phonon softening/hardening. - Highlights: • Three high Ca compositions of CaLi, Ca{sub 2}Li, and Ca{sub 3}Li alloys have been predicted. • High superconducting temperatures were predicted for Ca–Li alloys at high pressures. • The origin of the superconductivity is revealed. • The superconducting temperature increases with increasing pressures for Fd-3m CaLi. • The Fd-3m phase of CaLi is a potential high-temperature superconductor.

  11. Novel structures and superconductivities of calcium–lithium alloys at high pressures: A first-principles study

    International Nuclear Information System (INIS)

    Xu, Ying; Chen, Changbo; Wang, Sihan; Sun, Xiuping

    2016-01-01

    Exposing a material to high pressures can fundamentally influence its crystal and electronic structure, leading to the formation of new materials with unique physical and chemical properties. Here, we have conducted a systematic search for Ca–Li alloys by using a global minima search based on particle-swarm optimization algorithm in combination with density functional theory calculations. We predict that Calcium and Lithium with a high Ca composition CaLi, Ca_2Li and Ca_3Li exist, and a strikingly decomposition-combination-decomposition oscillating behavior with pressure is revealed. All predicted Ca–Li compounds are metallic and good electron–phonon superconductors with transition temperatures (T_c) of around 8–19 K. The superconductivity mainly originates from the low-energy Ca vibrations and the pressure dependence of T_c is dominated by the phonon softening/hardening. - Highlights: • Three high Ca compositions of CaLi, Ca_2Li, and Ca_3Li alloys have been predicted. • High superconducting temperatures were predicted for Ca–Li alloys at high pressures. • The origin of the superconductivity is revealed. • The superconducting temperature increases with increasing pressures for Fd-3m CaLi. • The Fd-3m phase of CaLi is a potential high-temperature superconductor.

  12. Structural Modification of Platinum Model Systems under High Pressure CO Annealing

    DEFF Research Database (Denmark)

    McCarthy, David Norman; Strebel, Christian Ejersbo; Johansson, Tobias Peter

    2012-01-01

    relation between surface atom coordination, and the desorption temperature of CO. Investigation of these structural features was then made for CO dosing pressures in the mbar range. Intriguingly, from the mbar pressure experiments it was observed that elevated CO pressures enhanced the annealing of the Pt......Using temperature-programmed desorption experiments, we have studied the coordination dependent adsorption of CO on a platinum (Pt) single crystal, and mass-selected Pt nanoparticles in the size range of 3 to 11 nm, for CO dosing pressures in 10–7 mbar and mbar ranges. From low pressure CO...... adsorption experiments on the Pt(111) crystal, we establish a clear link between the degree of presputtering of the surface prior to CO adsorption, and the amount of CO bound at high temperature. It was found that for rougher surfaces, i.e., with more undercoordinated surface atoms, a feature appears...

  13. Steady State Structural Analysis of High Pressure Gas Turbine Blade using Finite Element Analysis

    Science.gov (United States)

    Mazarbhuiya, Hussain Mahamed Sahed Mostafa; Murari Pandey, Krishna

    2017-08-01

    In gas turbines the major portion of performance dependency lies upon turbine blade design. Turbine blades experience very high centrifugal, axial and tangential force during power generation. While withstanding these forces blades undergo elongation. Different methods have proposed for better enhancement of the mechanical properties of blade to withstand in extreme condition. Present paper describes the stress and elongation for blades having properties of different materials. Steady state structural analysis have performed in the present work for different materials (In 625, In 718, In 738, In 738 LC, MAR M246, Ni-Cr, Ti-alloy, Ti-Al, Ti-T6, U500). Remarkable finding is that the root of the blade is subjected to maximum stress for all blade materials and the blade made of MAR M246 has less stress and deformation among all other blade materials which can be selected as a suitable material for gas turbine blade.

  14. Structure Optimization and Numerical Simulation of Nozzle for High Pressure Water Jetting

    Directory of Open Access Journals (Sweden)

    Shuce Zhang

    2015-01-01

    Full Text Available Three kinds of nozzles normally used in industrial production are numerically simulated, and the structure of nozzle with the best jetting performance out of the three nozzles is optimized. The R90 nozzle displays the most optimal jetting properties, including the smooth transition of the nozzle’s inner surface. Simulation results of all sample nozzles in this study show that the helix nozzle ultimately displays the best jetting performance. Jetting velocity magnitude along Y and Z coordinates is not symmetrical for the helix nozzle. Compared to simply changing the jetting angle, revolving the jet issued from the helix nozzle creates a grinding wheel on the cleaning surface, which makes not only an impact effect but also a shearing action on the cleaning object. This particular shearing action improves the cleaning process overall and forms a wider, effective cleaning range, thus obtaining a broader jet width.

  15. Structural and elastic properties of defect chalcopyrite HgGa{sub 2}S{sub 4} under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Gomis, O., E-mail: osgohi@fis.upv.es [Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Santamaría-Pérez, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 València (Spain); Departamento de Química Física I, Universidad Complutense de Madrid, MALTA Consolider Team, Avenida Complutense s/n, 28040 Madrid (Spain); Vilaplana, R.; Luna, R. [Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Sans, J.A.; Manjón, F.J. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Errandonea, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 València (Spain); and others

    2014-01-15

    Highlights: • Single crystals of HgGa{sub 2}S{sub 4} with defect-chalcopyrite (DC) structure were synthesized. • High-pressure X-ray diffraction in DC-HgGa{sub 2}S{sub 4} was performed. • Equation of state of DC-HgGa{sub 2}S{sub 4} determined (bulk modulus of 48.4 GPa). • Calculated elastic constants of DC-HgGa{sub 2}S{sub 4} reported at different pressures. • DC-HgGa{sub 2}S{sub 4} becomes mechanically unstable above 13.8 GPa. -- Abstract: In this work, we focus on the study of the structural and elastic properties of mercury digallium sulfide (HgGa{sub 2}S{sub 4}) at high pressures. This compound belongs to the family of AB{sub 2}X{sub 4} ordered-vacancy compounds and exhibits a tetragonal defect chalcopyrite structure. X-ray diffraction measurements at room temperature have been performed under compression up to 15.1 GPa in a diamond anvil cell. Our measurements have been complemented and compared with ab initio total energy calculations. The axial compressibility and the equation of state of the low-pressure phase of HgGa{sub 2}S{sub 4} have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The pressure dependence of the theoretical cation–anion and vacancy-anion distances and compressibilities in HgGa{sub 2}S{sub 4} are reported and discussed in comparison to other related ordered-vacancy compounds. Finally, the pressure dependence of the theoretical elastic constants and elastic moduli of HgGa{sub 2}S{sub 4} has been studied. Our calculations indicate that the low-pressure phase of HgGa{sub 2}S{sub 4} becomes mechanically unstable above 13.8 GPa.

  16. Structural and optical studies of FeSb{sub 2} under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Poffo, C.M.; Souza, S.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, B115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

    2012-12-15

    Nanostructured orthorhombic FeSb{sub 2} was formed along with an amorphous phase, by mechanical alloying from a mixture of Fe and Sb powders. The influence of pressure on the structural and optical properties of the material was investigated by X-ray diffraction (XRD) and Raman spectroscopy (RS) up to 28.2 and 45.2 GPa, respectively. The volume fraction of the amorphous phase increased with increasing pressure. For pressures above 14.3 GPa, a tetragonal FeSb{sub 2} phase was also observed. For the orthorhombic FeSb{sub 2} phase, the pressure dependence of the volume fitted to a Birch-Murnaghan equation of state gave a bulk modulus B{sub 0}=75.5{+-}3.2 GPa, and its derivative B{sub 0}{sup Prime }=7.2{+-}0.7. For the orthorhombic FeSb{sub 2} phase, the Raman active A{sub g}{sup 2} mode was observed up to 28.3 GPa, while the B{sub 1g}{sup 2} mode was not for pressures larger than 14 GPa. For pressures above 21 GPa, the Raman active A{sub 1g} mode of a tetragonal FeSb{sub 2} phase was observed.

  17. High pressure and temperature structure of liquid and solid Cd: implications for the melting curve of Cd

    International Nuclear Information System (INIS)

    Raju, S V; Williams, Q; Geballe, Z M; Godwal, B K; Jeanloz, R; Kalkan, B

    2014-01-01

    The structure of cadmium was characterized in both the solid and liquid forms at pressures to 10 GPa using in situ x-ray diffraction measurements in a resistively heated diamond anvil cell. The distorted hexagonal structure of solid cadmium persists at high pressures and temperatures, with anomalously large c/a ratio of Cd becoming larger as the melting curve is approached. The measured structure factor S(Q) for the melt reveals that the cadmium atoms are spaced about 0.6 Angstroms apart. The melt structure remains notably constant with increasing pressure, with the first peak in the structure factor remaining mildly asymmetric, in accord with the persistence of an anisotropic bonding environment within the liquid. Evolution of powder diffraction patterns up to the temperature of melting revealed the stability of the ambient-pressure hcp structure up to a pressure of 10 GPa. The melting curve has a positive Clausius–Clapeyron slope, and its slope is in good agreement with data from other techniques. We find deviations in the melting curve from Lindemann law type behavior for pressures above 1 GPa. (paper)

  18. Water properties and structure of pork sausages as affected by high-pressure processing and addition of carrot fibre

    DEFF Research Database (Denmark)

    Møller, Sandie Mejer; Grossi, Alberto Blak; Christensen, Mette

    2011-01-01

    The effects of high-pressure processing (HPP) and addition of carrot fibre on pork sausages have been studied using NMR T(2) relaxometry and measurements of water-binding capacity (WBC) by centrifugation. Significant effects of temperature (raw, 40, 50, or 60°C), holding time (1s, 3, 6, or 9min......), and addition of carrot fibre on the distribution and mobility of water were found. However, the effect of carrot fibre could not be explained by structural changes in the sausages when examined by confocal laser scanning microscopy (CLSM). Correlations between T(2) relaxation measurements and WBC determined...... by centrifugation revealed that T(2) relaxation times were able to explain more than 90% of the variation in WBC for both non-pressure and pressure-treated sausages. However, only 49% of the variation was explained for pressure-treated sausages with carrot fibre, indicating that combining addition of fibre and high...

  19. Physical and structural changes induced by high pressure on corn starch, rice flour and waxy rice flour.

    Science.gov (United States)

    Cappa, Carola; Lucisano, Mara; Barbosa-Cánovas, Gustavo V; Mariotti, Manuela

    2016-07-01

    The impact of high pressure (HP) processing on corn starch, rice flour and waxy rice flour was investigated as a function of pressure level (400MPa; 600MPa), pressure holding time (5min; 10min), and temperature (20°C; 40°C). Samples were pre-conditioned (final moisture level: 40g/100g) before HP treatments. Both the HP treated and the untreated raw materials were evaluated for pasting properties and solvent retention capacity, and investigated by differential scanning calorimetry, X-ray diffractometry and environmental scanning electron microscopy. Different pasting behaviors and solvent retention capacities were evidenced according to the applied pressure. Corn starch presented a slower gelatinization trend when treated at 600MPa. Corn starch and rice flour treated at 600MPa showed a higher retention capacity of carbonate and lactic acid solvents, respectively. Differential scanning calorimetry and environmental scanning electron microscopy investigations highlighted that HP affected the starch structure of rice flour and corn starch. Few variations were evidenced in waxy rice flour. These results can assist in advancing the HP processing knowledge, as the possibility to successfully process raw samples in a very high sample-to-water concentration level was evidenced. This work investigates the effect of high pressure as a potential technique to modify the processing characteristics of starchy materials without using high temperature. In this case the starches were processed in the powder form - and not as a slurry as in previously reported studies - showing the flexibility of the HP treatment. The relevance for industrial application is the possibility to change the structure of flour starches, and thus modifying the processability of the mentioned products. Copyright © 2016 Elsevier Ltd. All rights reserved.

  20. The influence of selected containment structures on debris dispersal and transport following high pressure melt ejection from the reactor vessel

    International Nuclear Information System (INIS)

    Pilch, M.; Tarbell, W.W.; Brockmann, J.E.

    1988-09-01

    High pressure expulsion of molten core debris from the reactor pressure vessel may result in dispersal of the debris from the reactor cavity. In most plants, the cavity exits into the containment such that the debris impinges on structures. Retention of the debris on the structures may affect the further transport of the debris throughout the containment. Two tests were done with scaled structural shapes placed at the exit of 1:10 linear scale models of the Zion cavity. The results show that the debris does not adhere significantly to structures. The lack of retention is attributed to splashing from the surface and reentrainment in the gas flowing over the surface. These processes are shown to be applicable to reactor scale. A third experiment was done to simulate the annular gap between the reactor vessel and cavity wall. Debris collection showed that the fraction of debris exiting through the gap was greater than the gap-to-total flow area ratio. Film records indicate that dispersal was primarily by entrainment of the molten debris in the cavity. 29 refs., 36 figs., 11 tabs

  1. Theoretical analysis of the structural phase transformation from B3 to B1 in BeO under high pressure

    Science.gov (United States)

    Jain, Arvind; Verma, Saligram; Nagarch, R. K.; Shah, S.; Kaurav, Netram

    2018-05-01

    We have performed the phase transformation and elastic properties of BeO at high pressure by formulating effective interionic interaction potential. The elastic constants, including the long-range Coulomb and van der Waals (vdW) interactions and the short-range repulsive interaction of up to second-neighbor ions within the Hafemeister and Flygare approach, are derived. Assuming that both the ions are polarizable, we employed the Slater-Kirkwood variational method to estimate the vdW coefficients, a structural phase transition (Pt) from ZnS structure (B3) to NaCl structure (B1) at 108 GPa has been predicted for BeO. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the theoretical data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

  2. Effect of high pressure homogenization on the structure and the interfacial and emulsifying properties of β-lactoglobulin.

    Science.gov (United States)

    Ali, Ali; Le Potier, Isabelle; Huang, Nicolas; Rosilio, Véronique; Cheron, Monique; Faivre, Vincent; Turbica, Isabelle; Agnely, Florence; Mekhloufi, Ghozlene

    2018-02-15

    The effect of high pressure homogenization (HPH) on the structure of β-lactoglobulin (β-lg) was studied by combining spectroscopic, chromatographic, and electrophoretic methods. The consequences of the resulting structure modifications on oil/water (O/W) interfacial properties were also assessed. Moderated HPH treatment (100 MPa/4 cycles) showed no significant modification of protein structure and interfacial properties. However, a harsher HPH treatment (300 MPa/5 cycles) induced structural transformation, mainly from β-sheets to random coils, wide loss in lipocalin core, and protein aggregation via intermolecular disulfide bridges. HPH-modified β-lg displayed higher surface hydrophobicity leading to a faster adsorption rate at the interface and an earlier formation of an elastic interfacial film at C β-lg  = 0.1 wt%. However, no modification of the interfacial properties was observed at C β-lg  = 1 wt%. At this protein concentration, the prior denaturation of β-lg by HPH did not modify the droplet size of nanoemulsions prepared with these β-lg solutions as the aqueous phases. A slightly increased creaming rate was however observed. The effects of HPH and heat denaturations appeared qualitatively similar, but with differences in their extent. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Structural and optical high-pressure study of spinel-type MnIn2S4

    International Nuclear Information System (INIS)

    Manjon, F.J.; Segura, A.; Pellicer-Porres, J.; Sanchez-Royo, J.F.; Amboage, M.; Itie, J.P.; Flank, A.M.; Lagarde, P.; Polian, A.; Ursaki, V.V.; Tiginyanu, I.M.

    2007-01-01

    We report a combined study of the structural and electronic properties of the spinel-type semiconductor MnIn 2 S 4 under high pressures by means of X-ray diffraction (ADXRD), X-ray absorption (XAS), and optical absorption measurements. The three techniques evidence a reversible structural phase transition near 7 GPa, that according to ADXRD measurements is to a double-NaCl structure. XAS measurements evidence predominant tetrahedral coordination for Mn in the spinel phase that does not noticeably change with increasing pressure up to the phase transition. XAS measurements indicate that the static disorder increases considerably when the sample reverts from the double-NaCl phase to the spinel phase. Optical absorption measurements show that the direct gap of MnIn 2 S 4 exhibits a nonlinear behaviour with a positive pressure coefficient at pressures below 2.5 GPa and a negative pressure coefficient between 2.5 and 7 GPa. The pressure behavior of the bandgap seems to be affected by the defect concentration. The double-NaCl phase also exhibits a bandgap with a negative pressure coefficient. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  4. High-pressure behaviour of selenium-based spinels and related structures - an experimental and theoretical study

    International Nuclear Information System (INIS)

    Waskowska, A; Gerward, L; Olsen, J Staun; Feliz, M; Llusar, R; Gracia, L; Marques, M; Recio, J M

    2004-01-01

    The high-pressure structural behaviour of the cubic spinel CdCr 2 Se 4 (space group Fd3barm) and tetragonal CdGa 2 Se 4 (I4bar) has been investigated experimentally and theoretically in order to understand the large difference in compressibility between the two selenides. The experimental values of the bulk modulus for these compounds are 101(2) and 48(2) GPa, respectively. These values compare well with 92 and 44 GPa obtained from first-principles calculations based on the density functional theory formalism. The observed difference in compressibility between the cubic and tetragonal structures can be understood in terms of polyhedral analysis. In a hypothetical cubic spinel structure Fd3barm), the calculated bulk modulus for CdGa 2 Se 4 is 85 GPa. This value together with the experimental and theoretical results for CdCr 2 Se 4 suggest that the selenium-based cubic spinels should have a bulk modulus about 100 GPa, which is half the value found for the oxide spinels

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

    Directory of Open Access Journals (Sweden)

    Yueyuan Xia

    2012-06-01

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

  6. High-pressure structural behaviour of HoVO4: combined XRD experiments and ab initio calculations

    International Nuclear Information System (INIS)

    Garg, Alka B; Errandonea, D; Rodríguez-Hernández, P; Muñoz, A; López-Moreno, S; Popescu, C

    2014-01-01

    We report a high-pressure experimental and theoretical investigation of the structural properties of zircon-type HoVO 4 . Angle-dispersive x-ray diffraction measurements were carried out under quasi-hydrostatic and partial non-hydrostatic conditions up to 28 and 23.7 GPa, respectively. In the first case, an irreversible phase transition is found at 8.2 GPa. In the second case, the onset of the transition is detected at 4.5 GPa, a second (reversible) transition is found at 20.4 GPa, and a partial decomposition of HoVO 4 was observed. The structures of the different phases have been assigned and their equations of state (EOS) determined. Experimental results have also been compared to theoretical calculations which fully agree with quasi-hydrostatic experiments. Theory also suggests the possibility of another phase transition at 32 GPa; i.e. beyond the pressure limit covered by present experiments. Furthermore, calculations show that deviatoric stresses could trigger the transition found at 20.4 GPa under non-hydrostatic conditions. The reliability of the present experimental and theoretical results is supported by the consistency between the values yielded for transition pressures and EOS parameters by the two methods. (paper)

  7. Structural and electronic response of U{sub 3}Fe{sub 4}Ge{sub 4} to high pressure

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-03-21

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

  8. High-pressure synthesis and crystal structure of In{sub 3}B{sub 5}O{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Vitzthum, Daniela; Schauperl, Michael; Liedl, Klaus R.; Huppertz, Hubert [Univ. Innsbruck (Austria). Inst. fuer Allgemeine, Anorganische und Theoretische Chemie

    2017-03-01

    Orthorhombic In{sub 3}B{sub 5}O{sub 12} was synthesized in a Walker-type multianvil apparatus under high-pressure/high-temperature conditions of 12.2 GPa and 1500 C. Its structure is isotypic to the rare earth analogs RE{sub 3}B{sub 5}O{sub 12} (RE=Sc, Er-Lu). In the field of indium borate chemistry, In{sub 3}B{sub 5}O{sub 12} is the third known ternary indium borate besides InBO{sub 3} and InB{sub 5}O{sub 9}. The crystal structure of In{sub 3}B{sub 5}O{sub 12} has been determined via single-crystal X-ray diffraction data collected at room temperature. It crystallizes in the orthorhombic space group Pmna with the lattice parameters a=12.570(2), b=4.5141(4), c=12.397(2) Aa, and V=703.4(2) Aa{sup 3}. IR and Raman bands of In{sub 3}B{sub 5}O{sub 12} were theoretically determined and assigned to experimentally recorded spectra.

  9. High Pressure Scanning Tunneling Microscopy Studies of Adsorbate Structure and Mobility during Catalytic Reactions. Novel Design of an Ultra High Pressure, High Temperature Scanning Tunneling Microscope System for Probing Catalytic Conversions

    International Nuclear Information System (INIS)

    Tang, David Chi-Wai

    2005-01-01

    The aim of the work presented therein is to take advantage of scanning tunneling microscope's (STM) capability for operation under a variety of environments under real time and at atomic resolution to monitor adsorbate structures and mobility under high pressures, as well as to design a new generation of STM systems that allow imaging in situ at both higher pressures (35 atm) and temperatures (350 C). The design of a high pressure, high temperature scanning tunneling microscope system, that is capable of monitoring reactions in situ at conditions from UHV and ambient temperature up to 1 atm and 250 C, is briefly presented along with vibrational and thermal analysis, as this system serves as a template to improve upon during the design of the new ultra high pressure, high temperature STM. Using this existing high pressure scanning tunneling microscope we monitored the co-adsorption of hydrogen, ethylene and carbon dioxide on platinum (111) and rhodium (111) crystal faces in the mTorr pressure range at 300 K in equilibrium with the gas phase. During the catalytic hydrogenation of ethylene to ethane in the absence of CO the metal surfaces are covered by an adsorbate layer that is very mobile on the time scale of STM imaging. We found that the addition of CO poisons the hydrogenation reaction and induces ordered structures on the single crystal surfaces. Several ordered structures were observed upon CO addition to the surfaces pre-covered with hydrogen and ethylene: a rotated (√19 x √19)R23.4 o on Pt(111), and domains of c(4 x 2)-CO+C 2 H 3 , previously unobserved (4 x 2)-CO+3C 2 H 3 , and (2 x 2)-3CO on Rh(111). A mechanism for CO poisoning of ethylene hydrogenation on the metal single crystals was proposed, in which CO blocks surface metal sites and reduces adsorbate mobility to limit adsorption and reaction rate of ethylene and hydrogen. In order to observe heterogeneous catalytic reactions that occur well above ambient pressure and temperature that more closely

  10. High-pressure modulation of the structure of the bacterial photochemical reaction center at physiological and cryogenic temperatures

    Science.gov (United States)

    Timpmann, Kõu; Kangur, Liina; Lõhmus, Ants; Freiberg, Arvi

    2017-07-01

    The optical absorption and fluorescence response to external high pressure of the reaction center membrane chromoprotein complex from the wild-type non-sulfur photosynthetic bacterium Rhodobacter sphaeroides was investigated using the native pigment cofactors as local molecular probes of the reaction center structure at physiological (ambient) and cryogenic (79 K) temperatures. In detergent-purified complexes at ambient temperature, abrupt blue shift and accompanied broadening of the special pair band was observed at about 265 MPa. These reversible in pressure features were assigned to a pressure-induced rupture of a lone hydrogen bond that binds the photo-chemically active L-branch primary electron donor bacteriochlorophyll cofactor to the surrounding protein scaffold. In native membrane-protected complexes the hydrogen bond rupture appeared significantly restricted and occurred close to about 500 MPa. The free energy change associated with the rupture of the special pair hydrogen bond in isolate complexes was estimated to be equal to about 12 kJ mol-1. In frozen samples at cryogenic temperatures the hydrogen bond remained apparently intact up to the maximum utilized pressure of 600 MPa. In this case, however, heterogeneous spectral response of the cofactors from the L-and M-branches was observed due to anisotropic build-up of the protein structure. While in solid phase, the special pair fluorescence as a function of pressure exactly followed the respective absorption spectrum at a constant Stokes shift, at ambient temperature, the two paths began to deviate strongly from one other at the hydrogen bond rupture pressure. This effect was tentatively interpreted by different emission properties of hydrogen-bound and hydrogen-unbound special pair exciton states.

  11. Structural stability at high pressure, electronic, and magnetic properties of BaFZnAs: A new candidate of host material of diluted magnetic semiconductors

    International Nuclear Information System (INIS)

    Chen Bi-Juan; Deng Zheng; Wang Xian-Cheng; Feng Shao-Min; Yuan Zhen; Zhang Si-Jia; Liu Qing-Qing; Jin Chang-Qing

    2016-01-01

    The layered semiconductor BaFZnAs with the tetragonal ZrCuSiAs-type structure has been successfully synthesized. Both the in-situ high-pressure synchrotron x-ray diffraction and the high-pressure Raman scattering measurements demonstrate that the structure of BaFZnAs is stable under pressure up to 17.5 GPa at room temperature. The resistivity and the magnetic susceptibility data show that BaFZnAs is a non-magnetic semiconductor. BaFZnAs is recommended as a candidate of the host material of diluted magnetic semiconductor. (special topic)

  12. Raman spectroscopy of triolein under high pressures

    Science.gov (United States)

    Tefelski, D. B.; Jastrzębski, C.; Wierzbicki, M.; Siegoczyński, R. M.; Rostocki, A. J.; Wieja, K.; Kościesza, R.

    2010-03-01

    This article presents results of the high pressure Raman spectroscopy of triolein. Triolein, a triacylglyceride (TAG) of oleic acid, is an unsaturated fat, present in natural oils such as olive oil. As a basic food component and an energy storage molecule, it has considerable importance for food and fuel industries. To generate pressure in the experiment, we used a high-pressure cylindrical chamber with sapphire windows, presented in (R.M. Siegoczyński, R. Kościesza, D.B. Tefelski, and A. Kos, Molecular collapse - modification of the liquid structure induced by pressure in oleic acid, High Press. Res. 29 (2009), pp. 61-66). Pressure up to 750 MPa was applied. A Raman spectrometer in "macro"-configuration was employed. Raman spectroscopy provides information on changes of vibrational modes related to structural changes of triolein under pressure. Interesting changes in the triglyceride C‒H stretching region at 2650-3100 cm-1 were observed under high-pressures. Changes were also observed in the ester carbonyl (C˭ O) stretching region 1700-1780 cm-1 and the C‒C stretching region at 1050-1150 cm-1. The overall luminescence of the sample decreased under pressure, making it possible to set longer spectrum acquisition time and obtain more details of the spectrum. The registered changes suggest that the high-pressure solid phase of triolein is organized as β-polymorphic, as was reported in (C. Akita, T. Kawaguchi, and F. Kaneko, Structural study on polymorphism of cis-unsaturated triacylglycerol: Triolein, J. Phys. Chem. B 110 (2006), pp. 4346-4353; E. Da Silva and D. Rousseau, Molecular order and thermodynamics of the solid-liquid transition in triglycerides via Raman spectroscopy, Phys. Chem. Chem. Phys. 10 (2008), pp. 4606-4613) (with temperature-induced phase transitions). The research has shown that Raman spectroscopy in TAGs under pressure reveals useful information about its structural changes.

  13. Cryogenic, Absolute, High Pressure Sensor

    Science.gov (United States)

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

    2001-01-01

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

  14. Cryogenic High Pressure Sensor Module

    Science.gov (United States)

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

    1999-01-01

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

  15. Structural study of Pr.sub.0.8./sub.Na.sub.0.2./sub.MnO.sub.3./sub. at high pressure

    Czech Academy of Sciences Publication Activity Database

    Kozlenko, D. P.; Glazkov, V. P.; Jirák, Zdeněk; Savenko, B. N.

    2003-01-01

    Roč. 267, - (2003), s. 120-126 ISSN 0304-8853 Institutional research plan: CEZ:AV0Z1010914 Keywords : manganites * high pressures * crystal and magnetic structure * neutron diffraction Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.910, year: 2003

  16. High-pressure structural behavior of the double perovskite Sr2CrReO6: an experimental and theoretical study

    DEFF Research Database (Denmark)

    Olsen, J.S.; Gerward, Leif; Vaitheeswaran, G.

    2009-01-01

    The high-pressure structural behavior of Sr2CrReO6 has been studied experimentally using synchrotron radiation and the diamond anvil cell and theoretically using density functional theory. The experimental zero-pressure bulk modulus is B0=1704GPa and the pressure derivative is B0'=4.71.0. These r...

  17. The first find of spinel peridotite in the Southern Kazakhstan: Structure, composition, and parameters of high-pressure metamorphism

    Science.gov (United States)

    Pilitsyna, A. V.; Tretyakov, A. A.; Alifirova, T. A.; Degtyarev, K. E.; Kovalchuk, E. V.

    2017-09-01

    Spinel peridotite, metamorphosed in high-pressure conditions, was first described within the Western part of the Central Asian Orogenic Belt. The spinel peridotite has the characteristics of Mg-Cr ultramafites indicating the mantle origin of its protolith. The preliminary estimation of the metamorphism peak for the model system MgO-Al2O3—SiO2-Cr2O3 (MASCr) is 10-19 kbar at 680-800°C.

  18. High pressure structural and magnetic studies of LaFe.sub.12./sub.B.sub.6./sub.

    Czech Academy of Sciences Publication Activity Database

    Diop, L.V.B.; Isnard, O.; Arnold, Zdeněk; Itié, J.P.; Kaštil, Jiří; Kamarád, Jiří

    2017-01-01

    Roč. 252, Feb (2017), s. 29-32 ISSN 0038-1098 R&D Projects: GA ČR GA15-03777S Institutional support: RVO:68378271 Keywords : itinerant-electron magnetism * magnetization * high pressure * compressibility Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.554, year: 2016

  19. High pressure studies of magnetic, electronic, and local structure properties in the rare-earth orthoferrites RFeO3 (R = Nd, Lu)

    International Nuclear Information System (INIS)

    Gavriliuk, A.G.; Stepanov, G.N.; Lyubutin, I.S.; Stepin, A.S.; Trojan, I.A.; Sidorov, V.A.

    2000-01-01

    The high pressure modification of the electronic structure, magnetic properties, and local crystal structure have been studied in the rare-earth RFeO 3 (R=Nd, Lu) orthoferrites in both pure single crystals and polycrystalline samples doped with Sn. The pressure dependences of the unit cell parameters, Neel temperatures, supertransferred hyperfine magnetic fields at tin nuclei H Sn , and the optical absorption edge have been obtained. The relations of the obtained values with the geometry of exchange interactions were analyzed

  20. 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

  1. 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.

  2. First-principles study on the phase transition, elastic properties and electronic structure of Pt3Al alloys under high pressure

    International Nuclear Information System (INIS)

    Liu, Yanjun; Huang, Huawei; Pan, Yong; Zhao, Guanghui; Liang, Zheng

    2014-01-01

    Highlights: • The phase transition of Pt 3 Al alloys occurs at 60 GPa. • The elastic modulus of Pt 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 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 3 Al alloys increase linearly and the bond lengths of Pt–Al metallic bonds and the peak at E F decrease. The cubic Pt 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

  3. Configuration and structural design of Compact Ignition Tokamak

    International Nuclear Information System (INIS)

    Brown, T.G.

    1985-01-01

    Viewgraphs are presented on the configuration and structural design of the Compact Ignition Tokamak, originally presented to the US/Japan Workshop on Next Step Machine Design. Items discussed in this presentation include: PPPL 0424 ref design; MIT LITE ref design; IGNITOR 1.01 M ref design; and IGNITOR 1.08 M press configuration

  4. 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

  5. Nuclear magnetic resonance studies at high pressures

    International Nuclear Information System (INIS)

    Jonas, J.

    1980-01-01

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

  6. Configurational Model for Conductivity of Stabilized Fluorite Structure Oxides

    DEFF Research Database (Denmark)

    Poulsen, Finn Willy

    1981-01-01

    The formalism developed here furnishes means by which ionic configurations, solid solution limits, and conductivity mechanisms in doped fluorite structures can be described. The present model differs markedly from previous models but reproduces qualitatively reality. The analysis reported...

  7. Co-linear spin configurations in corundum-type structures

    International Nuclear Information System (INIS)

    Bertaut, F.

    1961-01-01

    The colinear magnetic configurations possible in corundum-type structures (α-Fe 2 O 3 ; Cr 2 O 3 ) are solutions of a matrices problem. Their regions of stability are bounded by inequality relationships between exchange integrals. (author) [fr

  8. High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.

    Science.gov (United States)

    Jaffe, Adam; Lin, Yu; Beavers, Christine M; Voss, Johannes; Mao, Wendy L; Karunadasa, Hemamala I

    2016-04-27

    We report the first high-pressure single-crystal structures of hybrid perovskites. The crystalline semiconductors (MA)PbX3 (MA = CH3NH3 (+), X = Br(-) or I(-)) afford us the rare opportunity of understanding how compression modulates their structures and thereby their optoelectronic properties. Using atomic coordinates obtained from high-pressure single-crystal X-ray diffraction we track the perovskites' precise structural evolution upon compression. These structural changes correlate well with pressure-dependent single-crystal photoluminescence (PL) spectra and high-pressure bandgaps derived from density functional theory. We further observe dramatic piezochromism where the solids become lighter in color and then transition to opaque black with compression. Indeed, electronic conductivity measurements of (MA)PbI3 obtained within a diamond-anvil cell show that the material's resistivity decreases by 3 orders of magnitude between 0 and 51 GPa. The activation energy for conduction at 51 GPa is only 13.2(3) meV, suggesting that the perovskite is approaching a metallic state. Furthermore, the pressure response of mixed-halide perovskites shows new luminescent states that emerge at elevated pressures. We recently reported that the perovskites (MA)Pb(Br x I1-x )3 (0.2 < x < 1) reversibly form light-induced trap states, which pin their PL to a low energy. This may explain the low voltages obtained from solar cells employing these absorbers. Our high-pressure PL data indicate that compression can mitigate this PL redshift and may afford higher steady-state voltages from these absorbers. These studies show that pressure can significantly alter the transport and thermodynamic properties of these technologically important semiconductors.

  9. Birnessite-type MnO2 nanosheets with layered structures under high pressure: elimination of crystalline stacking faults and oriented laminar assembly.

    Science.gov (United States)

    Sun, Yugang; Wang, Lin; Liu, Yuzi; Ren, Yang

    2015-01-21

    Squeezing out crystalline stacking faults: Birnessite-type δ-phase MnO2 microflowers containing interconnected ultrathin nanosheets are synthesized through a microwave-assisted hydrothermal process and exhibit a layered crystalline structure with significant stacking faults. Compressing these MnO2 nanosheets in a diamond anvil cell with high pressure up to tens of GPa effectively eliminates the crystalline stacking faults. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. 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...

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

    Science.gov (United States)

    Yang, Lei; Guo, Yanjie; Diao, Dongfeng

    2017-05-31

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

  12. High-pressure effect in spectroscopic and structural properties of Sm{sup 3+} doped GeO{sub 2}-PbO glass

    Energy Technology Data Exchange (ETDEWEB)

    Rovani, Pablo Roberto; Herrera, Alvaro; Azevedo, Gustavo de Medeiros; Balzaretti, Naira Maria, E-mail: rovani.pr@gmail.com [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre (Brazil)

    2016-07-01

    Full text: The effect of densification under high pressure (7.7 GPa) on spectroscopic and structural properties of Ge{sub 2}O-PbO glass doped with Sm{sup 3+} ion were investigated. Raman spectroscopy and Extended X-ray Absorption Fine Structure (EXAFS) were used to investigate the effect of high pressure on the structural properties. The spectroscopic properties were investigated through the absorption and luminescence spectra recorded at room temperature The splitting in the VIS-NIR fluorescence bands increased after densification. Judd-Ofelt (J-O) theory was applied to evaluate phenomenological JO intensity parameters Ω (λ = 2, 4 and 6). The effect of high pressure on the transition probabilities (A{sub R}), radiative lifetimes (t{sub R}), branching ratio (b{sub R}) and stimulated emission cross-section s(l{sub p}) was also investigated. The results obtained from EXAFS indicated changes around the vicinity of Sm{sup 3+} ion which would explain the quenching in emission intensities in the visible range. A novel band related to the transition {sup 4}G{sub 5/2} to {sup 6}F{sub 11/2} was observed in the Sm{sup 3+} doped GeO{sub 2}-PbO. The obtained results may be useful for compact light sources, optical devices in the visible region and optoelectronic devices. (author)

  13. High-pressure tritium

    International Nuclear Information System (INIS)

    Coffin, D.O.

    1976-01-01

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

  14. High pressure ices are not the end of the story for large icy moons habitability: experimental studies of salts effects on high pressure ices and the implications for icy worlds large hydrosphere structure and chemical evolution

    Science.gov (United States)

    Journaux, Baptiste; Abramson, Evan; Brown, J. Michael; Bollengier, Olivier

    2017-10-01

    The presence of several phases of deep high-pressure ices in large icy moons hydrosphere has often been pointed as a major limitation for the habitability of an uppermost ocean. As they are gravitationally stable bellow liquid H2O, they are thought to act as a chemical barrier between the rocky bed and the ocean. Solutes, including salt species such as NaCl and MgSO4, have been suggested inside icy world oceans from remote sensing, magnetic field measurements and chondritic material alteration models. Unfortunately, the pressures and temperatures inside these hydrospheres are very different from the one found in Earth aqueous environments, so most of our current thermodynamic databases do not cover the range of conditions relevant for modeling realistically large icy worlds interiors.Recent experimental results have shown that the presence of solutes, and more particularly salts, in equilibrium with high pressure ices have large effects on the stability, buoyancy and chemistry of all the phases present at these extreme conditions.In particular brines have been measured to be sometimes more dense than the high pressure ices at melting conditions, possibly creating several oceanic layer "sandwiched" in between two ices shells or in contact with the rocky bed.Other effects currently being investigated by our research group also covers ice melting curve depressions that depend on the salt species and incorporation of solutes inside the crystallographic lattice of high pressure ices. Both of these could have very important implication at the planetary scale, enabling thicker/deeper liquid oceans, and allowing chemical transportation through the high pressure ice layer in large icy worlds.We will present the latest results obtained in-situ using diamond anvil cell high pressure allowing to probe the density, chemistry and thermodynamic properties of high pressure ice and aqueous solutions in equilibrium with Na-Mg-SO4-Cl ionic species.We will also discuss the new

  15. X-ray diffraction at high pressure and high/low temperatures using synchrotron radiation. Applications in the study of spinel structures

    International Nuclear Information System (INIS)

    Gerward, L.; Jiang, J.Z.; Olsen, J.S.; Recio, J.M.; Wakowska, A.

    2004-01-01

    High-pressure x-ray diffraction made a quantum leap in the 1960's with the advent of the diamond-anvil cell. This ingenious device, where two opposing diamond faces apply pressure to a tiny sample, made it possible to replicate the pressure near the core of the Earth by turning a thumbscrew. Multianvil cells, such as the Japanese MAX80 press, were developed for combined high-pressure and high-temperature studies. The availability n at about the same time n of dedicated synchrotron radiation sources of hard x-rays was another big step forward. Since then, the white-beam energy-dispersive method has been the workhorse for high pressure, high-temperature x-ray diffraction, although it is now gradually being replaced by high-resolution monochromatic methods based on the image plate, the CCD camera or other electronic area detectors. The first part of the paper is a review of high-pressure x-ray diffraction (HPXRD), covering roughly the last three decades. Physical parameters, such as the bulk modulus, the compressibility and the equation of state, are defined. The diamond-anvil cell, the multianvil press and other high-pressure devices are described, as well as synchrotron radiation sources and recording techniques. Examples are drawn from current experimental and theoretical research on crystal structures of the spinel type. Accurate structural parameters have been determined at ambient conditions and at low temperatures using single-crystal diffraction and four-circle diffractometers. The uniform high-pressure behavior of the oxide spinels has been investigated in detail and compared with the corresponding behavior of selenium-based spinels. The synthesis of advanced novel materials is exemplified in the case of the cubic spinel Si 3 N 4 . This and other nitrogen spinels, which have a bulk modulus of about 300 GPa modulated by the actual cation, are opening a road towards superhard materials. The paper finishes off with an outlook into the future, where new

  16. 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.

    2010-05-01

    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 TH (homogeneous ice nucleation temperature) and Tm (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 TH 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 Pc2=˜200 MPa and at Tc2pressure of SCP, Tc2: temperature of SCP). The presence of two TH peaks for DMSO solutions (R =15, 12, and 10) suggests that phase separation occurs in aqueous DMSO solution (R ≤15) at high pressures and low temperatures (pressure dependence of the two TH curves for DMSO solutions of R =10 and 12 indicates that the two phase-separated components in the DMSO solution of R =10 have 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.

  17. Simulation of a high-pressure water jet structure as an innovative tool for pulverizing copper ore in KGHM Polska Miedź S.A.

    Directory of Open Access Journals (Sweden)

    Przemysław Józef Borkowski

    2016-01-01

    Full Text Available Effective comminution of copper ore for further processing during flotation is still a challenge, both as a technological problem as well as for the high energy costs of such processing.A high-pressure water jet is one alternative method of preparing copper ore for final flotation, causing distinct enlargement of the surface of micronized particles, which could be profitable for copper production.As a consequence of such innovative processing, particles of copper ore become micronized, ensuring grain fractions directly useful for flotation at the exit of the pulverizing apparatus (the hydro-jetting mill.The paper presents some results of simulation as well as describing an analysis of the phenomena occurring inside the high-pressure water and abrasive-water jets of specific structures, elaborated in the aspect of developing hybrid jets of maximum erosive efficiency, potentially useful for effective pulverization.

  18. 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

  19. Effect of the Thermomechanical Treatment on Structural and Phase Transformations in Cu-14Al-3Ni Shape Memory Alloy Subjected to High-Pressure Torsion

    Science.gov (United States)

    Lukyanov, A. V.; Pushin, V. G.; Kuranova, N. N.; Svirid, A. E.; Uksusnikov, A. N.; Ustyugov, Yu. M.; Gunderov, D. V.

    2018-04-01

    The possibilities of controlling the structure and properties of a Cu-Al-Ni shape memory alloy due to the use of different schemes of the thermomechanical treatment, including forging, homogenizing in the austenitic state and subsequent quenching, and high-pressure torsion have been found. For the first time, an ultrafine-grain structure has been produced in this alloy via severe plastic deformation using high-pressure torsion. It has been detected that high-pressure torsion using ten revolutions of the anvils leads to the formation of a nanocrystalline structure with a grain size of less than 100 nm. The subsequent short-term heating of the alloy to 800°C (10 s) in the temperature region of the existence of the homogeneous β phase made it possible to form an ultrafine-grain structure with predominant sizes of recrystallized grains of 1 and 8 μm. The quenching after heating prevented the decomposition of the solid solution. The refinement of the grain structure changed the deformation behavior of the alloy, having provided the possibility of the significant plastic deformation upon mechanical tensile tests. The coarse-grained hot-forged quenched alloy was brittle, and fracture occurred along the boundaries of former austenite grains and martensite packets. The highstrength ultrafine-grained alloy also experienced mainly the intercrystalline fracture along the high-angle boundaries of elements of the structure, the grain size of which was less by two orders than that in the initial alloy. This determined an increase in its relative elongation upon mechanical tests.

  20. High-pressure portable pneumatic drive unit.

    Science.gov (United States)

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

    1989-12-01

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

  1. Evaluation of interlocking bond strength between structured 1.0338 steel sheets and high pressure die cast AlMg5Si2

    Science.gov (United States)

    Senge, S.; Brachmann, J.; Hirt, G.; Bührig-Polaczek, A.

    2018-05-01

    Multi-material components open up new possibilities for functional design. Such components combine beneficial physical properties of different materials in a single component as for instance chemical resistance, high strength or low density. The challenge is a reliable bond between both materials to enable a long term usage. This paper deals with a form closure connection to ensure a solid connection between steel strips and high pressure die cast aluminium. Two different sizes of channel structures with width ratios of 1.0 and 1.35 are produced on a steel sheet. An ensuing flat rolling pass is performed to create undercuts with a width of up to 50 µm, enabling an interlocking of the molten aluminium in the concluding casting process. For both rolling processes the resulting geometry is analysed depending on the thickness reduction. In a subsequent high pressure die casting process, aluminium is applied resulting in a complete form filling for the coarser structure. Comparing structures with and without undercuts, only structures suited with undercuts remain gap-free after solidification contraction. The finer structure could not be filled completely; nevertheless these structures result in shear strength of up to 45 MPa transversal to the channel-direction.

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

    Science.gov (United States)

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

    2014-06-28

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

  3. Fascination at high pressures

    International Nuclear Information System (INIS)

    Chidambaram, R.

    1992-01-01

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

  4. High Pressure Biomass Gasification

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-07-29

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

  5. A structural study of the pseudo-binary mercury chalcogenide alloy HgSe sub 0 sub . sub 7 S sub 0 sub . sub 3 at high pressure

    CERN Document Server

    Kozlenko, D P; Hull, S; Knorr, K; Savenko, B N; Shchennikov, V V; Voronin, V I

    2002-01-01

    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 means of X-ray and neutron powder diffraction at pressure 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. The obtained structural parameters were used for the analysis of the geometrical relationship between the zinc blende and the cinnabar phases. The zinc blende-cinnabar phase transition is discussed in the framework of the Landau theory of phase transitions. It was found that the possible order parameter for the structural transformation is the spontaneous strain e sub 4. This assignment agrees with previously observed high pressure behaviour of the elastic constants of other mercury chalcogenides

  6. A Structural Study of the Pseudo-Binary Mercury Chalcogenide Alloy HgSe_{0.7}S_{0.3} at High Pressure

    CERN Document Server

    Kozlenko, D P; Ehm, L; Knorr, K; Hull, S; Shchennikov, V V; Voronin, V I

    2002-01-01

    The structure of the pseudo-binary mercury chalcogenide alloy HgSe_{0.7}S_{0.3} has been studied by means of X-ray and neutron powder diffraction at pressure up to 8.5 GPa. A phase transition from the cubic zinc blende structure to the hexagonal cinnabar structure was observed at P{\\sim}1 GPa. The obtained structural parameters were used for the analysis of the geometrical relationship between the zinc blende and the cinnabar phases. The zinc blende-cinnabar phase transition is discussed in the framework of Landau theory of the phase transitions. It was found that the possible order parameter for the structural transformation is the spontaneous strain e_{4}. This assignment agrees with previously observed high pressure behaviour of the elastic constants of other mercury chalcogenides.

  7. A structural study of the pseudo-binary mercury chalcogenide alloy HgSe0.7S0.3 at high pressure

    International Nuclear Information System (INIS)

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

    2002-01-01

    The structure of the pseudo-binary mercury chalcogenide alloy HgSe 0.7 S 0.3 has been studied by means of X-ray and neutron powder diffraction at pressure up to 8.5 GPa. A phase transition from the cubic zinc blende structure to the hexagonal cinnabar structure was observed at P∼1 GPa. The obtained structural parameters were used for the analysis of the geometrical relationship between the zinc blende and the cinnabar phases. The zinc blende-cinnabar phase transition is discussed in the framework of the Landau theory of phase transitions. It was found that the possible order parameter for the structural transformation is the spontaneous strain e 4 . This assignment agrees with previously observed high pressure behaviour of the elastic constants of other mercury chalcogenides

  8. Computer simulation at high pressure

    International Nuclear Information System (INIS)

    Alder, B.J.

    1977-11-01

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

  9. Magnetic properties of the filled skutterudite-type structure compounds GdRu4P12 and TbRu4P12 synthesized under high pressure

    OpenAIRE

    Sekine, C; Uchiumi, T; Shirotani, I; Matsuhira, kazuyuki; Sakakibara, T; Goto, T; Yagi, T

    2000-01-01

    We have succeeded in synthesizing filled skutterudite-type structure compounds GdRu4P12 and TbRu4P12 under high pressure. The magnetic properties of GdRu4P12 and TbRu4P12 have been studied by means of electrical resistivity, magnetic susceptibility, and magnetization measurements. Magnetic experiments suggest that the Gd and Tb ions in the compounds have trivalent state. The compound GdRu4P12 displays features that suggest the occurrence of antiferromagnetic ordering below TN=22 K. In TbRu4P1...

  10. Stabilization and operation of porous silicon photonic structures from near-ultraviolet to near-infrared using high-pressure water vapor annealing

    International Nuclear Information System (INIS)

    Gelloz, Bernard; Koshida, Nobuyoshi

    2010-01-01

    The effects of high-pressure water vapor annealing (HWA), electrochemical oxidation, and substrate resistivity on the properties of porous silicon Bragg mirrors and photoluminescent cavities have been investigated. The photonic structures treated by HWA show very good stability upon ageing in air whereas as-formed structures exhibit significant drifts in their optical properties. Using HWA with lightly doped porous silicon, the structure transparency is enhanced sufficiently to enable the possible photonic operation in the near-ultraviolet. However, the index contrast achievable with these structures is very low in the visible and near-infrared. Useful index contrasts in this range can be achieved with either lightly doped porous silicon treated by electrochemical oxidation and HWA or heavily doped porous silicon treated by HWA.

  11. High pressure study of nanostructured Cu2Sb by X-ray Diffraction, Extended X-ray Absorption fine structure and Raman measurements

    International Nuclear Information System (INIS)

    Souza, Sergio Michielon de; Triches, Daniela Menegon; Lima, Joao Cardoso de; Polian, Alain

    2016-01-01

    Full text: Nanostructured tetragonal Cu 2 Sb was prepared by mechanical alloying and its stability was studied as a function of pressure using synchrotron X-ray diffraction (XRD) Extended X-Ray Absorption Fine Structure (EXAFS) and Raman spectroscopy. The high pressure XRD data were collected at 0.6, 1.1, 2.2, 3.4, 5.0, 7.1, 8.0, 9.9, 14.8, 18.7, 23.2, 29.3 and 40.6 GPa in the ELETTRA synchrotron (Italy) with λ = 0.68881 Å. The high pressure EXAFS measurements were carried out in the Soleil synchrotron (France) in 0.6, 1.8, 3.0, 4.5, 6.1, 8.0, 10.3, 12.7, 15.5, 18.0, 19.0, 20.0, 22.1, 23.9, 26.3 and 29.4 GPa and the high pressure Raman spectroscopy in the Institut de Mineralogie et de Physique des Milieux Condenses (France) collected at 0.1, 1.6, 3.7, 6.7, 11.2, 15.1, 19.4, 24.5, 30.8, 36.3, 41.3 and 44.5 GPa. The results show high structural and optical phase stability. The moduli bulk and its derivatives were obtained by using the Birch-Murnaghan equation of states to the XRD and EXAFS results. The evolution of the Raman modes and the bulk moduli were used to obtain the Grueneisen parameters. (author)

  12. Deuterium high pressure target

    International Nuclear Information System (INIS)

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

    2001-01-01

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

  13. Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg{sub 2}SiO{sub 4} forsterite

    Energy Technology Data Exchange (ETDEWEB)

    Erba, A., E-mail: alessandro.erba@unito.it; Dovesi, R. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy); Maul, J. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy); Laboratório de Combustíveis e Materiais, INCTMN-UFPB, Universidade Federal da Paraíba, CEP 58051-900 João Pessoa, PB (Brazil); De La Pierre, M. [Nanochemistry Research Institute, Curtin Institute for Computation, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia)

    2015-05-28

    We report accurate ab initio theoretical predictions of the elastic, seismic, and structural anisotropy of the orthorhombic Mg{sub 2}SiO{sub 4} forsterite crystal at high pressures (up to 20 GPa) and temperatures (up to its melting point, 2163 K), which constitute earth’s upper mantle conditions. Single-crystal elastic stiffness constants are evaluated up to 20 GPa and their first- and second-order pressure derivatives reported. Christoffel’s equation is solved at several pressures: directional seismic wave velocities and related properties (azimuthal and polarization seismic anisotropies) discussed. Thermal structural and average elastic properties, as computed within the quasi-harmonic approximation of the lattice potential, are predicted at high pressures and temperatures: directional thermal expansion coefficients, first- and second-order pressure derivatives of the isothermal bulk modulus, and P-V-T equation-of-state. The effect on computed properties of five different functionals, belonging to three different classes of approximations, of the density functional theory is explicitly investigated.

  14. Competition between intermolecular interaction and configuration entropy as the structure-determining factor for inclusion compounds

    Energy Technology Data Exchange (ETDEWEB)

    Subbotin, O.; Belosludov, V.; Adamova, T. [Russian Academy of Science, Novosibirsk (Russian Federation). Nikolaev Inst. of Inorganic Chemistry; Belosludov, R.; Kawazoe, Y. [Tohoku Univ., Aoba-ku, Sendai (Japan). Inst. for Materials Research; Kudoh, J.I. [Tohoku Univ., Aoba-ku, Sendai (Japan). Center for Northeast Asia Studies

    2008-07-01

    This paper presented a newly developed method to accurately predict the thermodynamic properties of clathrate hydrates, particularly their structural phase transitions under pressure. The method is based on the theory of Van-der-Waals and Platteeuw with some modifications that include the influence of guest molecules on the host lattice. The model was used to explain the exception from the established rule that small guest molecules form structure s1 and large molecules form structure s2 hydrates. In this study, the thermodynamic properties of argon (Ar) hydrate and methane hydrate, each in both cubic structure s1 and s2 were modelled. The model showed that two competing factors play a role in the formation of inclusions, notably the intermolecular interaction of guest molecules with water molecules, and the configuration entropy. Competition of these 2 factors determines the structure of hydrate formed at different pressures. The model provides an accurate description of the thermodynamic properties of gas hydrates and how they behave under pressure. For the argon hydrates, the structural phase transition from structure s2 to s1 at high pressure was predicted, while methane hydrates were predicted to be metastable in the s2 structure. The model can be used for other inclusion compounds with the same type of composition such as clathrate silicon, zeolites, and inclusion compounds of semiconductor elements. 17 refs., 5 figs.

  15. A new high-pressure phase of Fe2SiO4 and the relationship between spin and structural transitions

    Science.gov (United States)

    Yamanaka, T.; Kyono, A.; Nakamoto, Y.; Kharlamova, S. A.; Struzhkin, V. V.; Gramsch, S.; Mao, H.; Hemley, R. J.

    2013-12-01

    Structure transformation of Fe2SiO4 Angle-dispersive powder x-ray diffraction was carried out at beam line 16-BMD APS. Structure of a new high-pressure phase of I-Fe2SiO4 spinel was determined by Rietveld profile fitting of x-ray diffraction data up to 64GPa at ambient temperature. A structural transition from the cubic spinel to the new structure was observed at 34GPa. Diffraction patterns taken at 44.6GPa and 54.6GPa indicate a two-phase mixture of spinel and new high-pressure phase. Reversible transition from I-Fe2SiO4 to spinel was confirmed. Laser heating experiment at 1500K proved the decomposition of Fe2SiO4 spinel to two oxides of FeO and SiO2. Spin transition X-ray emission measurements of Fe2SiO4 were carried out up to 65GPa at ambient temperature at beam line 16-IDD APS. The spin transition exerts an influence to Fe2SiO4 spinel structure and triggers two distinct curves of the lattice constant in the spinel phase. Although the compression curve of the spinel is discontinuous at approximately 20 GPa, Fe Kβ emission measurements show that the transition from a high spin (HS) to an intermediate spin (IS) state begins at 17GPa in the spinel phase. The IS electronic state is gradually enhanced with pressure, which results in an isostructural phase transition. HS-to-LS transition of iron bearing spinels starts from 15.6GPa in Fe3O4 and 19.6GPa in Fe2TiO4. The transition is more capable due to Fe2+ in the octahedral site. The extremely shortened octahedral bonds result in a distortion of 6-fold cation site. New structure of Fe2SiO4 Monte Carlo method was applied to find candidates for the high-pressure phase using the diffraction intensities with fixed lattice constants determined by DICVOL. Rietveld profile fitting was then performed using the initial model. The new structure is a body centered orthorhombic phase (I-Fe2SiO4) with space group Imma and Z=4, with two crystallographically distinct FeO6 octahedra. Silicon exists in six-fold coordination in I-Fe2Si

  16. Changes in structure and preferential cage occupancy of ethane hydrate and ethane-methane mixed gas hydrate under high pressure

    International Nuclear Information System (INIS)

    Hirai, H; Takahara, N; Kawamura, T; Yamamoto, Y; Yagi, T

    2010-01-01

    Structural changes and preferential cage occupancies were examined for ethane hydrate and ethane-methane mixed gas hydrates with five compositions in a pressure range of 0.2 to 2.8 GPa at room temperature. X-ray diffractometry and Raman spectroscopy showed the following structural changes. The initial structure, structure I (sI), of ethane hydrate was retained up to 2.1 GPa without any structural change. For the mixed hydrates, sI was widely distributed throughout the region examined except for the methane-rich and lower pressure regions, where sII and sH appeared. Above 2.1 GPa ethane hydrate and all of the mixed hydrates decomposed into ice VI and ethane fluid or methane-ethane fluid, respectively. The Raman study revealed that occupation of the small cages by ethane molecules occurred above 0.1 GPa in ethane hydrate and continued up to decomposition at 2.1 GPa, although it was thought that ethane molecules were contained only in the large cage.

  17. Medial/skeletal linking structures for multi-region configurations

    CERN Document Server

    Damon, James

    2018-01-01

    The authors consider a generic configuration of regions, consisting of a collection of distinct compact regions \\{ \\Omega_i\\} in \\mathbb{R}^{n+1} which may be either regions with smooth boundaries disjoint from the others or regions which meet on their piecewise smooth boundaries \\mathcal{B}_i in a generic way. They introduce a skeletal linking structure for the collection of regions which simultaneously captures the regions' individual shapes and geometric properties as well as the "positional geometry" of the collection. The linking structure extends in a minimal way the individual "skeletal structures" on each of the regions. This allows the authors to significantly extend the mathematical methods introduced for single regions to the configuration of regions.

  18. Structural transformations in Ge{sub 2}Sb{sub 2}Te{sub 5} under high pressure and temperature

    Energy Technology Data Exchange (ETDEWEB)

    Mio, A. M.; Privitera, S., E-mail: stefania.privitera@imm.cnr.it; D' Arrigo, G.; Rimini, E. [IMM-CNR, Istituto per la Microelettronica e Microsistemi, Consiglio Nazionale delle Ricerche, Strada VIII 5, Zona Industriale, I-95121 Catania (Italy); Ceppatelli, M. [ICCOM-CNR, Istituto di Chimica dei Composti OrganoMetallici, Via Madonna del Piano 10, I-50019 Sesto Fiorentino (Italy); LENS, European Laboratory for Non-Linear Spectroscopy, Via Nello Carrara 1, I-50019 Sesto Fiorentino (Italy); Gorelli, F.; Santoro, M. [LENS, European Laboratory for Non-Linear Spectroscopy, Via Nello Carrara 1, I-50019 Sesto Fiorentino (Italy); INO-CNR, Istituto Nazionale di Ottica, Via Nello Carrara 1, I-50019 Sesto Fiorentino (Italy); Miritello, M. [MATIS-IMM-CNR, via S. Sofia 64, I-95123 Catania (Italy); Bini, R. [LENS, European Laboratory for Non-Linear Spectroscopy, Via Nello Carrara 1, I-50019 Sesto Fiorentino (Italy); Università degli Studi di Firenze, Via della Lastruccia 3, I-50019 Sesto Fiorentino (Italy)

    2015-08-14

    The structural transformations occurring in Ge{sub 2}Sb{sub 2}Te{sub 5} films heated at temperature up to 400 °C, and under hydrostatic pressure up to 12 GPa, have been investigated through in-situ X ray diffraction measurements. The adopted experimental conditions are close to those experienced by the phase change material during the SET (crystallization)/RESET (amorphization) processes in a nonvolatile memory device. The compression enhances the thermal stability of the amorphous phase, which remains stable up to 180 °C at 8 GPa and to 230 °C at 12 GPa. The structure of the crystalline phases is also modified, with the formation of a CsCl-type structure instead of rock-salt and of a GeS-type structure at the temperature at which usually the trigonal stable phase is formed. Overall, the stability of the stable phase appears to be more affected by the compression. We argue that the presence of weak bonds associated to the van der Waals gaps is a determining factor for the observed reduced stability.

  19. IrSr2TbCu2O8, a high-pressure metamagnetic cuprate: Structure, microstructure and properties

    International Nuclear Information System (INIS)

    Dos Santos-Garcia, A.J.; Duijn, J. van; Saez-Puche, R.; Heymann, G.; Huppertz, H.; Alario-Franco, M.A.

    2008-01-01

    The synthesis, structure and microstructure of the IrSr 2 TbCu 2 O 8 cuprate showing metamagnetic properties are described. The sample was prepared at high temperatures and pressures up to 9.2 GPa. The structure is tetragonal, showing a 1212 type structure, that derives from the classical YBaCuO superconductor structure, replacing the tetracoordinated square planar copper [Cu-O 4 ] in the 'chains' by octahedral [Ir-O 6 ] groups that form a perovskite-like layer in the basal plane of the unit cell. A 'simple' cell, ∼a p xa p x3a p , where a p is the basic perovskite unit cell parameter (a p ∼3.8 A), is supported by X-ray powder diffraction (XRD) and a so-called 'diagonal' one, ∼√2a p x√2a p x3a p , by SAED; a microdomain texture of latter cell and a series of very interesting extended defects have been observed by HREM. Magnetic susceptibility measurements show a magnetic transition, T N ∼6 K, with negative Weiss temperature, that indicates antiferromagnetic interactions among the Tb moments. The magnetic structure has been determined by neutron diffraction. A detailed magnetic study has revealed a metamagnetic behavior, something not previously observed in this type of cuprates. Specific heat and resistivity measurements have also been performed to characterize the transition. - Graphical abstract: Reconstructed image from the SAED of the long c tetragonal axis (3a p ) of a IrSr 2 TbCu 2 O 8 crystal. A unit cell picture is included for comparison. Display Omitted

  20. Thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure at high pressures and temperatures

    International Nuclear Information System (INIS)

    Sun Xiaowei; Liu Zijiang; Chen Qifeng; Chu Yandong; Wang Chengwei

    2006-01-01

    The thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure were estimated by using the constant temperature and pressure molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction at high pressures and temperatures. It is shown that the calculated thermodynamic parameters including linear thermal expansion coefficient, isothermal bulk modulus and its pressure derivative are in good agreement with the available experimental data and the latest theoretical results. At an extended pressure and temperature ranges, linear thermal expansion coefficient and isothermal bulk modus have also been predicted. The thermodynamic properties of ZnO with NaCl-type cubic structure are summarized in the pressure 0-150 GPa ranges and the temperature up to 3000 K

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

    Science.gov (United States)

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

    2017-08-01

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

  2. High-pressure polymorphism as a step towards high density structures of LiAlH{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Xiaoli; Duan, Defang; Li, Xin; Li, Fangfei; Huang, Yanping; Wu, Gang; Liu, Yunxian; Zhou, Qiang; Liu, Bingbing; Cui, Tian, E-mail: cuitian@jlu.edu.cn [State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012 (China)

    2015-07-27

    Two high density structures β- and γ-LiAlH{sub 4} are detected in LiAlH{sub 4}, a promising hydrogen storage compound, upon compression in diamond anvil cells, investigated with synchrotron X-ray diffraction and first-principle calculations. The joint of the experimental and theoretical results has confirmed the sequence of the pressure-induced structural phase transitions from α-LiAlH{sub 4} (space group P2{sub 1}/c) to β-LiAlH{sub 4} (P2{sub 1}/c-6C symmetry), and then to γ-LiAlH{sub 4} (space group Pnc2), which are not reported in previous literatures. At the α to β transition point for LiAlH{sub 4}, the estimated difference in cell volume is about 20%, while the transformation from β to γ phase is with a volume drop smaller than 1%. The α to β phase transition is accompanied by the local structure change from a AlH{sub 4} tetrahedron into a AlH{sub 6} octahedron, which contributes to a large volume collapse.

  3. Neutron diffraction study of structural changes in ammonium halides ND4Br and ND4Cl under high pressure

    International Nuclear Information System (INIS)

    Balagurov, A.M.; Kozlenko, D.P.; Savenko, B.N.; Glazkov, V.P.; Somenkov, V.A.

    1997-01-01

    Structural changes in ammonium halides ND 4 Br and ND 4 Cl at pressures up to 45 kbar and up to 35 kbar, respectively, have been studied with the DN-12 diffractometer at the IBR-2 pulsed reactor. For both systems, the equation of state and the position parameter of deuterium atoms as functions of pressure were obtained. The obtained equations of state are nearly the same as the ones for the nondeuterated systems NH 4 Br and NH 4 Cl obtained by the piston displacement technique. It was found that the order - disorder phase transition from the phase in which the ammonium tetrahedra are randomly oriented (CsCl-type cubic structure, space group Pm3m) into the phase in which the ammonium tetrahedra are oriented in parallel (CsCl-type cubic structure, space group P4 bar 3m), occurs at equal critical value of the position parameter u=0.153 ± 0.002 in both systems. It appears to be valid for all of the ammonium halides, and, possibly, for other similar compounds. (author)

  4. Structure and microstructure of the high pressure synthesised misfit layer compound [Sr2O2][CrO2]1.85

    International Nuclear Information System (INIS)

    Castillo-Martinez, E.; Schoenleber, A.; Smaalen, S. van; Arevalo-Lopez, A.M.; Alario-Franco, M.A.

    2008-01-01

    The strontium chromium oxide [Sr 2 O 2 ][CrO 2 ] 1.85 misfit layer compound has been synthesised at high-pressure and high-temperature conditions. Electron diffraction patterns and high-resolution transmission electron microscopy images along [001] show the misfit character of the different layers composing the structure with a supercell along the incommensurate parameter b∼7b 1 ∼13b 2 . The modulated crystal structure has been refined within the superspace formalism against single-crystal X-ray diffraction data, employing the (3+1)-dimensional superspace group C'nmb(0σ 2 0)0 0 s. The compound has a composite structure with lattice parameters a 1 =5.182(1) A, b 1 =5.411(1) A, c 1 =18.194(3) A for the first, SrO, subsystem and the same a and c, but with b 2 =2.925(1) A for the second, CrO 2 , subsystem. The layer stacking is similar to that of orthorhombic PbS(TiS 2 ) 1.18 , but with a much stronger intersubsytem bonding in the case of the oxide. The intersubsystem lattice mismatch is mainly handled by displacement modulations of the Sr atoms, correlated with modulations of the valence, the coordination and the anisotropic displacement parameters. - Graphical abstract: A strontium chromium oxide, [Sr 2 O 2 ][CrO 2 ] 1.85 , with an orthorhombic misfit layer structure has been synthesised under high pressure. Mainly modulations on the Sr position, ADPs and coordination save the subsystems lattice mismatch

  5. Amorphous and liquid samples structure and density measurements at high pressure - high temperature using diffraction and imaging techniques

    Science.gov (United States)

    Guignot, N.; King, A.; Clark, A. N.; Perrillat, J. P.; Boulard, E.; Morard, G.; Deslandes, J. P.; Itié, J. P.; Ritter, X.; Sanchez-Valle, C.

    2016-12-01

    Determination of the density and structure of liquids such as iron alloys, silicates and carbonates is a key to understand deep Earth structure and dynamics. X-ray diffraction provided by large synchrotron facilities gives excellent results as long as the signal scattered from the sample can be isolated from its environment. Different techniques already exist; we present here the implementation and the first results given by the combined angle- and energy-dispersive structural analysis and refinement (CAESAR) technique introduced by Wang et al. in 2004, that has never been used in this context. It has several advantages in the study of liquids: 1/ the standard energy-dispersive technique (EDX), fast and compatible with large multi-anvil presses frames, is used for fast analysis free of signal pollution from the sample environment 2/ some limitations of the EDX technique (homogeneity of the sample, low resolution) are irrelevant in the case of liquid signals, others (wrong intensities, escape peaks artifacts, background subtraction) are solved by the CAESAR technique 3/ high Q data (up to 15 A-1 and more) can be obtained in a few hours (usually less than 2). We present here the facilities available on the PSICHE beamline (SOLEIL synchrotron, France) and a few results obtained using a Paris-Edinburgh (PE) press and a 1200 tons load capacity multi-anvil press with a (100) DIA compression module. X-ray microtomography, used in conjunction with a PE press featuring rotating anvils (RotoPEc, Philippe et al., 2013) is also very effective, by simply measuring the 3D volume of glass or liquid spheres at HPHT, thus providing density. This can be done in conjunction with the CAESAR technique and we illustrate this point. Finally, absorption profiles can be obtained via imaging techniques, providing another independent way to measure the density of these materials. References Y. Wang et al., A new technique for angle-dispersive powder diffraction using an energy

  6. 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.

  7. Effects of annealing temperature on the structural, mechanical and electrical properties of flexible bismuth telluride thin films prepared by high-pressure RF magnetron sputtering

    Science.gov (United States)

    Singkaselit, Kamolmad; Sakulkalavek, Aparporn; Sakdanuphab, Rachsak

    2017-09-01

    In this work Bi x Te y thin films were deposited on polyimide substrate by a high-pressure RF magnetron sputtering technique. The deposited condition was maintained using a high pressure of 1.3  ×  10-2 mbar. The as-deposited films show Bi2Te3 structure with Te excess phase (Te-rich Bi2Te3). After that, as-deposited films were annealed in the vacuum chamber under the N2 flow at temperatures from 250 to 400 °C for one hour. The microstructure, cross-section, [Bi]:[Te] content, and the mechanical, electrical and thermoelectric properties of as-deposited and different annealed films were investigated. It was found that the annealing temperature enhanced the crystallinity and film density for the temperature range 250-300 °C. However, the crystal structure of Bi2Te3 almost changed to the BiTe structure after annealing the films above 350 °C, due to the re-evaporation of Te. Nano-indentation results and cross-section images indicated that the hardness of the films related to the film density. The maximum hardness of 2.30 GPa was observed by annealing the films at 300 °C. As a result of an improvement in crystallinity and phase changes, the highest power factor of 11.45  ×  10-4 W m-1K-2 at 300 °C with the carrier concentration and mobility of 6.15  ×  1020 cm-3 and 34.03 cm2 V-1 s-1, respectively, was achieved for the films annealed at 400 °C. Contribution at the 4th Southeast Asia Conference on Thermoelectrics 2016 (SACT 2016), 15-18 December 2016, Da Nang City, Vietnam.

  8. First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure

    Directory of Open Access Journals (Sweden)

    W. Leini

    2018-03-01

    Full Text Available We have investigated the phonon, elastic and thermodynamic properties of L1_2 phase Al_3Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1_2 phase Al_3Ta possesses dynamical stability in the pressure range from 0 to 80 GPa due to the absence of imaginary frequencies. The pressure dependences of the elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus Y, B/G and Poisson's ratio ν have been analysed. The elastic constants are satisfied with mechanical stability criteria up to the external pressure of 80 GPa. The results of the elastic properties studies show that Al_3Ta compound possesses a higher hardness, improved ductility and plasticity under higher pressures. Further, we systematically investigate the thermodynamic properties, such as the Debye temperature Θ, heat capacity C_p, and thermal expansion coefficient α, and provide the relationships between thermal parameters and pressure.

  9. The influence of channel anion identity on the high-pressure crystal structure, compressibility, and stability of apatite

    Science.gov (United States)

    Skelton, Richard; Walker, Andrew M.

    2018-03-01

    The material properties of the common phosphate mineral apatite are influenced by the identity of the channel anion, which is usually F-, Cl-, or (OH)-. Density functional theory calculations have been used to determine the effect of channel anion identity on the compressibility and structure of apatite. Hydroxyapatite and fluorapatite are found to have similar zero pressure bulk moduli, of 79.2 and 82.1 GPa, respectively, while chlorapatite is considerably more compressible, with K 0 = 55.0 GPa. While the space groups of hydroxyapatite and fluorapatite do not change between 0 and 25 GPa, symmetrization of the Cl- site in chlorapatite at 7.5 GPa causes the space group to change from P2 1 /b to P6 3 /m. Examination of the valence electron density distribution in chlorapatite reveals that this symmetry change is associated with a change in the coordination of the Cl- anion from threefold to sixfold coordinated by Ca. We also calculate the pressure at which apatite decomposes to form tuite, a calcium orthophosphate mineral, and find that the transition pressure is sensitive to the identity of the channel anion, being lowest for fluorapatite (13.8 GPa) and highest for chlorapatite (26.9 GPa). Calculations are also performed within the DFT-D2 framework to investigate the influence of dispersion forces on the compressibility of apatite minerals.

  10. Structure and combustion characteristics of turbulent, pre-mixed high-pressure flames; Projekt 'Struktur und Brenneigenschaften von turbulenten, vorgemischten Hochdruckflammen'

    Energy Technology Data Exchange (ETDEWEB)

    Griebel, P.; Boschek, E.; Erne, D.; Siewert, P.

    2005-12-15

    This illustrated annual report for 2005 for the Swiss Federal Office of Energy (SFOE) reports on the work done in 2005 at the Paul Scherrer Institute (PSI) on the structure and combustion characteristics of turbulent, pre-mixed high-pressure flames. The aims of the project are described in detail, which include, among other things, the completion of previous work, the validation of simulations and the influence of turbulence on the flame front. Work done on the project in 2005 is described and commented on. Experimental installations are described and the results obtained are presented. Also, the influence of adding hydrogen to the methane fuel is commented on. National and international co-operation is reviewed and future work to be carried out is noted.

  11. High-pressure synthesis and crystal structure of α-Y{sub 2}B{sub 4}O{sub 9}

    Energy Technology Data Exchange (ETDEWEB)

    Schmitt, Martin K.; Huppertz, Hubert [Innsbruck Univ. (Austria). Inst. fuer Allgemeine, Anorganische und Theoretische Chemie

    2017-07-01

    α-Y{sub 2}B{sub 4}O{sub 9} was synthesized in a high-pressure/high-temperature experiment at 12.3 GPa/1020 C. The crystal structure has been determined via single-crystal X-ray diffraction. α-Y{sub 2}B{sub 4}O{sub 9} is isotypic to the lanthanide borates α-Ln{sub 2}B{sub 4}O{sub 9} (Ln = Sm-Ho) and crystallizes in the monoclinic space group C2/c (no. 15) with the following lattice parameters: a = 25.084(2), b = 4.3913(2), c = 24.726(2) Aa, and β = 99.97(1) . The compound was further characterized via X-ray powder diffraction as well as IR and Raman spectroscopy.

  12. Structure, Mobility, and Composition of Transition Metal Catalyst Surfaces. High-Pressure Scanning Tunneling Microscopy and Ambient-Pressure X-ray Photoelectron Spectroscopy Studies

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Zhongwei [Univ. of California, Berkeley, CA (United States)

    2013-12-06

    Surface structure, mobility, and composition of transition metal catalysts were studied by high-pressure scanning tunneling microscopy (HP-STM) and ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) at high gas pressures. HP-STM makes it possible to determine the atomic or molecular rearrangement at catalyst surfaces, particularly at the low-coordinated active surface sites. AP-XPS monitors changes in elemental composition and chemical states of catalysts in response to variations in gas environments. Stepped Pt and Cu single crystals, the hexagonally reconstructed Pt(100) single crystal, and Pt-based bimetallic nanoparticles with controlled size, shape and composition, were employed as the model catalysts for experiments in this thesis.

  13. First-principles study on the electronic structure, phonons and optical properties of LaB_6 under high-pressure

    International Nuclear Information System (INIS)

    Chao, Luomeng; Bao, Lihong; Wei, Wei; O, Tegus; Zhang, Zhidong

    2016-01-01

    The electronic structure, phonons and optical properties of LaB_6 compound under different pressure have been studied by first-principles calculation. The electronic structure calculation shows that the d band along the M-Γ direction of the Brillouin zone moves up with increasing pressure and the band minimum is above the Fermi level at 45 GPa. The pressure-induced charge transfer from La to B atoms is reflected in the upshift of d band along the M-Γ direction with pressure. The calculated phonon dispersion curve at zero pressure is in good agreement with the experimental results. However, the phonon dispersion under high pressure does not show any information about the phase transition at 10 GPa, which was reported previously. The acoustic and optical phonon modes harden all the way with increasing pressure. In addition, the dielectric function is in accordance with the Drude model in the pressure range of 0 GPa–35 GPa and follows the Lorentz model at 45 GPa. The LaB_6 compound exhibits better visible light transmittance performance with the increasing pressure in the range of 0 GPa–35 GPa and visible light transmittance peak would be shifted towards ultraviolet region. - Highlights: • Physical properties of LaB_6 under high pressure have been theoretically studied. • Predict an electronic topological transition occurs at 45 GPa for LaB_6. • Predict a pressure-induced charge transfer from La to B atoms. • The phonon modes at Γ point show an increasing trend with increasing pressure. • The LaB_6 exhibits better heat-shielding performance with the increasing pressure.

  14. High pressure mechanical seal

    Science.gov (United States)

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

    1996-01-01

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

  15. High-pressure modifications of CaZn2, SrZn2, SrAl2, and BaAl2: Implications for Laves phase structural trends

    International Nuclear Information System (INIS)

    Kal, Subhadeep; Stoyanov, Emil; Belieres, Jean-Philippe; Groy, Thomas L.; Norrestam, Rolf; Haeussermann, Ulrich

    2008-01-01

    High-pressure forms of intermetallic compounds with the composition CaZn 2 , SrZn 2 , SrAl 2 , and BaAl 2 were synthesized from CeCu 2 -type precursors (CaZn 2 , SrZn 2 , SrAl 2 ) and Ba 21 Al 40 by multi-anvil techniques and investigated by X-ray powder diffraction (SrAl 2 and BaAl 2 ), X-ray single-crystal diffraction (CaZn 2 ), and electron microscopy (SrZn 2 ). Their structures correspond to that of Laves phases. Whereas the dialuminides crystallize in the cubic MgCu 2 (C15) structure, the dizincides adopt the hexagonal MgZn 2 (C14) structure. This trend is in agreement with the structural relationship displayed by sp bonded Laves phase systems at ambient conditions. - Graphical abstract: CeCu 2 -type polar intermetallics can be transformed to Laves phases upon simultaneous application of pressure and temperature. The observed structures are controlled by the valence electron concentration

  16. Configuration management and load monitoring procedures for nuclear plant structures

    International Nuclear Information System (INIS)

    Chu, S.L.; Skaczylo, A.T.

    1990-01-01

    This paper describes a computer-aided engineering tool called the Load Monitoring System (LMS) that was proven effective for monitoring floor framing, loads, and structural integrity. The system links structural analysis, design investigation, and reporting and automated drafting programs with a Data Base Management System (DBMS). It provides design engineers with a powerful tool for quickly incorporating, tracking, and assessing load revisions and determining effects on steel floor framing members and connections, thereby helping to reduce design man-hours, minimize the impact of structural modifications, and maintain and document the design baseline. The major benefit to utilities are the reduction in engineering costs, assistance with plant configuration management, and assurance of structural safety throughout the operating life of a nuclear plant and at evaluation for license renewal. (orig./HP)

  17. High-pressure synthesis and crystal structures of the strontium oxogallates Sr2Ga2O5 and Sr5Ga6O14

    International Nuclear Information System (INIS)

    Kahlenberg, Volker; Goettgens, Valerie; Mair, Philipp; Schmidmair, Daniela

    2015-01-01

    High-pressure synthesis experiments in a piston–cylinder apparatus at 1.5 GPa/3.0 GPa and 1000 °C resulted in the formation of single-crystals of Sr 2 Ga 2 O 5 and Sr 5 Ga 6 O 14 , respectively. The structures of both compounds have been solved from single-crystal diffraction data sets using direct methods. The first compound is orthorhombic with space group type Pbca (a=10.0021(4) Å, b=9.601(4) Å, c=10.6700(4) Å, V=1024.6(4) Å 3 , M r =394.68 u, Z=8, D x =5.12 g/cm 3 ) and belongs to the group of single layer gallates. Individual sheets are parallel to (0 0 1) and can be built from the condensation of unbranched vierer single chains running along [0 1 0]. The layers are characterized by the presence of four- and strongly elliptical eight-membered rings of corner connected tetrahedra in UUDD and UUUUDDDD conformation. Strontium atoms are sandwiched between the tetrahedral layers for charge compensation and are coordinated by six and seven oxygen ligands, respectively. Sr 2 Ga 2 O 5 is isotypic with several other double sulfides and selenides. To the best of our knowledge, it is the first example of an oxide with this structure type. From a structural point of view, Sr 5 Ga 6 O 14 is a phyllogallate as well. The crystal structure adopts the monoclinic space group P2 1 /c (a=8.1426(3) Å, b=8.1803(3) Å, c=10.8755(4) Å, β=91.970(4)° V=723.98(5) Å 3 , M r =1080.42 u, Z=2, D x =4.96 g/cm 3 ). Individual sheets extend along (0 0 1). Basic building units are unbranched dreier single chains parallel to [1 0 0]. The layers contain tertiary (Q 3 ) und quaternary (Q 4 ) connected [GaO 4 ]-tetrahedra in the ratio 2:1 resulting in a Ga:O ratio of 3:7 and the formation of exclusively five-membered rings. Linkage between adjacent tetrahedral sheets is provided by three symmetrically independent strontium ions which are surrounded by six to eight oxygen atoms. The layers in Sr 5 Ga 6 O 14 are similar to those observed in the melilite structure-type. Crystallochemical

  18. Analysis of Porous Structure Parameters of Biomass Chars Versus Bituminous Coal and Lignite Carbonized at High Pressure and Temperature—A Chemometric Study

    Directory of Open Access Journals (Sweden)

    Adam Smoliński

    2017-09-01

    Full Text Available The characteristics of the porous structure of carbonized materials affect their physical properties, such as density or strength, their sorption capacity, and their reactivity in thermochemical processing, determining both their applicability as fuels or sorbents and their efficiency in various processes. The porous structure of chars is shaped by the combined effects of physical and chemical properties of a carbonaceous material and the operating parameters applied in the carbonization process. In the study presented, the experimental dataset covering parameters of various fuels, ranging from biomass through lignite to bituminous coal, and chars produced at 1273 K and under the pressure of 1, 2, 3, and 4 MPa was analyzed with the application of the advanced method of data exploration. The principal component analysis showed that the sample of the highest coal rank was characterized by lower values of parameters reflecting the development of the porous structure of chars. A negative correlation was also observed between the carbon content in a fuel and the evolution of the porous structure of chars at high pressure. The highest total pore volume of chars produced under 1 and 3 MPa and the highest micropore surface area under 3 MPa were reported for a carbonized fuel sample of the highest moisture content.

  19. Anisotropic magnetic structures of the Mn R MnSbO6 high-pressure doubly ordered perovskites (R =La , Pr, and Nd)

    Science.gov (United States)

    Solana-Madruga, Elena; Arévalo-López, Ángel M.; Dos santos-García, Antonio J.; Ritter, Clemens; Cascales, Concepción; Sáez-Puche, Regino; Attfield, J. Paul

    2018-04-01

    A new type of doubly ordered perovskite (also reported as double double perovskite, DDPv) structure combining columnar and rock-salt orders of the cations at the A and B sites, respectively, was recently found at high pressure for Mn R MnSb O6 (R =La -Sm ). Here we report further magnetic structures of these compounds. M n2 + spins align into antiparallel ferromagnetic sublattices along the x axis for MnLaMnSb O6 , while the magnetic anisotropy of P r3 + magnetic moments induces their preferential order along the z direction for MnPrMnSb O6 . The magnetic structure of MnNdMnSb O6 was reported to show a spin-reorientation transition of M n2 + spins from the z axis towards the x axis driven by the ordering of N d3 + magnetic moments. The crystal-field parameters for P r3 + and N d3 + at the 4 e C2 site of their DDPv structure have been semiempirically estimated and used to derive their energy levels and associated wave functions. The results demonstrate that the spin-reorientation transition in MnNdMnSb O6 arises as a consequence of the crystal-field-induced magnetic anisotropy of N d3 + .

  20. CaCO3-III and CaCO3-VI, high-pressure polymorphs of calcite: Possible host structures for carbon in the Earth's mantle

    Science.gov (United States)

    Merlini, M.; Hanfland, M.; Crichton, W. A.

    2012-06-01

    Calcite, CaCO3, undergoes several high pressure phase transitions. We report here the crystal structure determination of the CaCO3-III and CaCO3-VI high-pressure polymorphs obtained by single-crystal synchrotron X-ray diffraction. This new technical development at synchrotron beamlines currently affords the possibility of collecting single-crystal data suitable for structure determination in-situ at non-ambient conditions, even after multiphase transitions. CaCO3-III, observed in the pressure range 2.5-15 GPa, is triclinic, and it presents two closely related structural modifications, one, CaCO3-III, with 50 atoms in the unit cell [a=6.281(1) Å, b=7.507(2) Å, c=12.516(3) Å, α=93.76(2)°, β=98.95(2)°, γ=106.49(2)°, V=555.26(20) Å3 at 2.8 GPa], the second, CaCO3-IIIb, with 20 atoms [a=6.144(3) Å, b=6.3715(14) Å, c=6.3759(15) Å, α= 93.84(2)°, β=107.34(3)°, γ=107.16(3)°, V=224.33(13) Å3 at 3.1 GPa]. Different pressure-time experimental paths can stabilise one or the other polymorph. Both structures are characterised by the presence of non-coplanar CO3 groups. The densities of CaCO3-III (2.99 g/cm3 at 2.8 GPa) and CaCO3-IIIb (2.96 g/cm3 at 3.1 GPa) are lower than aragonite, in agreement with the currently accepted view of aragonite as the thermodynamically stable Ca-carbonate phase at these pressures. The presence of different cation sites, with variable volume and coordination number (7-9), suggests however that these structures have the potential to accommodate cations with different sizes without introducing major structural strain. Indeed, this structure can be adopted by natural Ca-rich carbonates, which often exhibit compositions deviating from pure calcite. Mg-calcites are found both in nature (Frezzotti et al., 2011) and in experimental syntheses at conditions corresponding to deep subduction environments (Poli et al., 2009). At these conditions, the low pressure rhombohedral calcite structure is most unlikely to be stable, and, at the same

  1. Morphology and nano-structure analysis of soot particles sampled from high pressure diesel jet flames under diesel-like conditions

    Science.gov (United States)

    Jiang, Hao; Li, Tie; Wang, Yifeng; He, Pengfei

    2018-04-01

    Soot particles emitted from diesel engines have a significant impact on the atmospheric environment. Detailed understanding of soot formation and oxidation processes is helpful for reducing the pollution of soot particles, which requires information such as the size and nano-structure parameters of the soot primary particles sampled in a high-temperature and high-pressure diesel jet flame. Based on the thermophoretic principle, a novel sampling probe minimally disturbing the diesel jet flame in a constant volume combustion vessel is developed for analysing soot particles. The injected quantity of diesel fuel is less than 10 mg, and the soot particles sampled by carriers with a transmission electron microscope (TEM) grid and lacey TEM grid can be used to analyse the morphologies of soot aggregates and the nano-structure of the soot primary particles, respectively. When the quantity of diesel fuel is more than 10 mg, in order to avoid burning-off of the carriers in higher temperature and pressure conditions, single-crystal silicon chips are employed. Ultrasonic oscillations and alcohol extraction are then implemented to obtain high quality soot samples for observation using a high-resolution transmission electron microscope. An in-house Matlab-based code is developed to extract the nano-structure parameters of the soot particles. A complete sampling and analysis procedure of the soot particles is provided to study the formation and oxidation mechanism of soot.

  2. Quantitative structure factor and density measurements of high-pressure fluids in diamond anvil cells by x-ray diffraction: Argon and water

    International Nuclear Information System (INIS)

    Eggert, Jon H.; Weck, Gunnar; Loubeyre, Paul; Mezouar, Mohamed

    2002-01-01

    We report quantitatively accurate high-pressure, structure-factor measurements of fluids in diamond anvil cells (DAC's) using x-ray diffraction. In the analysis of our diffraction data, we found it possible (and necessary) to determine the density directly. Thus, we also present a diffraction-based determination of the equation of state for fluid water. The analysis of these measurements is difficult since the diamond anvils are many times as thick as the sample and excessive care must be taken in the background subtraction. Due to the novel nature of the experiment and the complexity of the analysis, this paper is concerned primarily with a careful exposition of our analytical methods. Our analysis is applicable to both atomic and molecular fluids and glasses, and we present results for the structure factor and density of two relatively low-Z liquids: argon and water. In order to validate our methods we present an extensive comparison of our measurements on water at P≅0 in a DAC to recent state-of-the-art x-ray and neutron diffraction experiments and to first-principles simulations at ambient conditions

  3. Effects of sub-lethal high-pressure homogenization treatment on the outermost cellular structures and the volatile-molecule profiles of two strains of probiotic lactobacilli.

    Science.gov (United States)

    Tabanelli, Giulia; Vernocchi, Pamela; Patrignani, Francesca; Del Chierico, Federica; Putignani, Lorenza; Vinderola, Gabriel; Reinheimer, Jorge A; Gardini, Fausto; Lanciotti, Rosalba

    2015-01-01

    Applying sub-lethal levels of high-pressure homogenization (HPH) to lactic acid bacteria has been proposed as a method of enhancing some of their functional properties. Because the principal targets of HPH are the cell-surface structures, the aim of this study was to examine the effect of sub-lethal HPH treatment on the outermost cellular structures and the proteomic profiles of two known probiotic bacterial strains. Moreover, the effect of HPH treatment on the metabolism of probiotic cells within a dairy product during its refrigerated storage was investigated using SPME-GC-MS. Transmission electron microscopy was used to examine the microstructural changes in the outermost cellular structures due to HPH treatment. These alterations may be involved in the changes in some of the technological and functional properties of the strains that were observed after pressure treatment. Moreover, the proteomic profiles of the probiotic strains treated with HPH and incubated at 37°C for various periods showed different peptide patterns compared with those of the untreated cells. In addition, there were differences in the peaks that were observed in the low-mass spectral region (2000-3000 Da) of the spectral profiles of the control and treated samples. Due to pressure treatment, the volatile-molecule profiles of buttermilk inoculated with treated or control cells and stored at 4°C for 30 days exhibited overall changes in the aroma profile and in the production of molecules that improved its sensory profile, although the two different species imparted specific fingerprints to the product. The results of this study will contribute to understanding the changes that occur in the outermost cellular structures and the metabolism of LAB in response to HPH treatment. The findings of this investigation may contribute to elucidating the relationships between these changes and the alterations of the technological and functional properties of LAB induced by pressure treatment.

  4. High pressure shaft seal

    International Nuclear Information System (INIS)

    Martinson, A.R.; Rogers, V.D.

    1980-01-01

    In relation to reactor primary coolant pumps, mechanical seal assembly for a pump shaft is disclosed which features a rotating seal ring mounting system which utilizes a rigid support ring loaded through narrow annular projections in combination with centering non-sealing O-rings which effectively isolate the rotating seal ring from temperature and pressure transients while securely positioning the ring to adjacent parts. A stationary seal ring mounting configuration allows the stationary seal ring freedom of motion to follow shaft axial movement up to 3/4 of an inch and shaft tilt about the pump axis without any change in the hydraulic or pressure loading on the stationary seal ring or its carrier. (author)

  5. 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.

  6. Phase relationships of the system Fe-Ni-S and structure of the high-pressure phase of (Fe1-xNix)3S2

    Science.gov (United States)

    Urakawa, Satoru; Kamuro, Ryota; Suzuki, Akio; Kikegawa, Takumi

    2018-04-01

    The phase relationships of the Fe-Ni-S system at 15 GPa were studied by high pressure quench experiments. The stability fields of (Fe,Ni)3S and (Fe,Ni)3S2 and the melting relationships of the Fe-Ni-S system were determined as a function of Ni content. The (Fe,Ni)3S solid solution is stable in the composition of Ni/(Fe + Ni) > 0.7 and melts incongruently into an Fe-Ni alloy + liquid. The (Fe,Ni)3S2 makes a complete solid solution and melts incongruently into (Fe,Ni)S + liquid, whose structure was determined to show Cmcm-orthorhombic symmetry by in situ synchrotron X-ray diffraction experiments. The eutectic contains about 30 at.% of S, and its temperature decreases with increasing Ni content with a rate of ∼5 K/at.% from 1175 K. The density of the Fe-FeS eutectic composition (Fe70S30) liquid is evaluated to be 6.93 ± 0.08 g/cm3 at 15 GPa and 1200 K based on the Clausius-Clapeyron relations and densities of subsolidus phases. The Fe-Ni-S liquids are a primary sulfur-bearing phase in the deep mantle with a reducing condition (250-660 km depth), and they would play a significant role in the carbon cycle as a carbon host as well as in the generation of diamond.

  7. High-pressure stability relations, crystal structures, and physical properties of perovskite and post-perovskite of NaNiF3

    International Nuclear Information System (INIS)

    Shirako, Y.; Shi, Y.G.; Aimi, A.; Mori, D.; Kojitani, H.; Yamaura, K.; Inaguma, Y.; Akaogi, M.

    2012-01-01

    NaNiF 3 perovskite was found to transform to post-perovskite at 16–18 GPa and 1273–1473 K. The equilibrium transition boundary is expressed as P (GPa)=−2.0+0.014×T (K). Structure refinements indicated that NaNiF 3 perovskite and post-perovskite have almost regular NiF 6 octahedra consistent with absence of the first-order Jahn–Teller active ions. Both NaNiF 3 perovskite and post-perovskite are insulators. The perovskite underwent a canted antiferromagnetic transition at 156 K, and the post-perovskite antiferromagnetic transition at 22 K. Magnetic exchange interaction of NaNiF 3 post-perovskite is smaller than that of perovskite, reflecting larger distortion of Ni–F–Ni network and lower dimension of octahedral arrangement in post-perovskite than those in perovskite. - Graphical abstract: Perovskite–post-perovskite transition in NaNiF 3 at high pressure Highlights: ► NaNiF 3 perovskite (Pv) transforms to post-perovskite (pPv) at 16 GPa and 1300 K. ► The equilibrium transition boundary is expressed as P (GPa)=−2.0+0.014 T (K). ► Antiferromagnetic transition occurs at 156 K in Pv and 22 K in pPv.

  8. Configuration development and structural assessment of the FEDC ignitor concept

    International Nuclear Information System (INIS)

    Brown, T.G.; Lee, V.D.; Mayhall, J.A.

    1986-01-01

    The Fusion Engineering Design Center (FEDC) performed a design study for a compact ignition tokamak. The ignitor concept has two unique features. First, the throat of the copper plate toroidal field (TF) coils is preloaded in the vertical direction to minimize the stress levels in the copper. Second, the net inward radial TF coil forces are balanced by a combination of wedging on the adjacent faces of the TF coils and by bucking against the ohmic heating solenoid coils in the bore of the tokamak. Later ignitor concepts eliminated the wedging reactions. Both of these features inherently reduce the radial build of the tokamak device. The FEDC version of ignitor incorporates both of these unique features packaged in a different configurational arrangement. The FEDC ignitor features a totally external preload system. The preload is applied directly to the inner leg of the TF coils in the vertical direction only. Horizontal rings are utilized only to react inplane TF coil forces and are not part of the preload system. Modular quadrants of TF coil encasements are utilized to vastly simplify device assembly methods. This paper presents the configuration and a structural assessment of the FEDC ignitor concept

  9. Analysis of the structural stability of the smectite submitted to high pressures and temperatures; Analise da estabilidade estrutural da esmectita sob altas pressoes e altas temperaturas

    Energy Technology Data Exchange (ETDEWEB)

    Alabarse, Frederico Gil

    2009-10-15

    The thermal stability of bentonite is of particular interest for containment barrier in nuclear waste disposal facilities. However, very little is known about the stability of smectite (principal component of bentonite) under high-pressure and high-temperature conditions (HPHT). The objective of this work was to investigate the stability of the smectite structure under HP-HT conditions. The HP-HT experiments were performed on toroidal chambers (TC) with pressure up 7.7 GPa and temperatures of 1000 deg C. The samples were characterized by X-ray diffraction after the HP-HT processing. Furthermore, one sample from the original material was analyzed using Fourier transformed infra-red (FTIR) in situ measurements on a diamond anvil cell (DAC) in experiments up to 12 GPa. The original sample of bentonite, calcium dioctahedral montmorillonite with small fraction of quartz, was characterized by FTIR, XRD, X-ray fluorescence (XRF), scanning electron microscopy (SEM), surface area, thermogravimetric analysis (TGA) and differential thermal analysis (DTA). In the experiment performed using the DAC up to 12 GPa, the FTIR in situ measurements analysis showed that the smectite structure is stable with a reversible deformation in the Si-O bond and that the smectite did not loose water. Experiments performed in TC at 7.7 GPa of pressure and 250 deg C of temperature, during 3.5 h showed, after analysis by XRD and FTIR, that the smectite structure is stable and did not loose water. Experiments performed in TC at 7.7 GPa of pressure and 1000 deg C of temperature, during 3.5 h showed, after analysis by XRD and SEM, the transformation of bentonite to the mineral assemblage: Coesite, Quartz, Kyanite and Pyrope. (author)

  10. High-pressure crystal structure of elastically isotropic CaTiO3 perovskite under hydrostatic and non-hydrostatic conditions.

    Science.gov (United States)

    Zhao, Jing; Ross, Nancy L; Wang, Di; Angel, Ross J

    2011-11-16

    The structural evolution of orthorhombic CaTiO3 perovskite has been studied using high-pressure single-crystal x-ray diffraction under hydrostatic conditions up to 8.1 GPa and under a non-hydrostatic stress field formed in a diamond anvil cell (DAC) up to 4.7 GPa. Under hydrostatic conditions, the TiO6 octahedra become more tilted and distorted with increasing pressure, similar to other 2:4 perovskites. Under non-hydrostatic conditions, the experiments do not show any apparent difference in the internal structural variation from hydrostatic conditions and no additional tilts and distortions in the TiO6 octahedra are observed, even though the lattice itself becomes distorted due to the non-hydrostatic stress. The similarity between the hydrostatic and non-hydrostatic cases can be ascribed to the fact that CaTiO3 perovskite is nearly elastically isotropic and, as a consequence, its deviatoric unit-cell volume strain produced by the non-hydrostatic stress is very small; in other words, the additional octahedral tilts relevant to the extra unit-cell volume associated with the deviatoric unit-cell volume strain may be totally neglected. This study further addresses the role that three factors--the elastic properties, the crystal orientation and the pressure medium--have on the structural evolution of an orthorhombic perovskite loaded in a DAC under non-hydrostatic conditions. The influence of these factors can be clearly visualized by plotting the three-dimensional distribution of the deviatoric unit-cell volume strain in relation to the cylindrical axis of the DAC and indicates that, if the elasticity of a perovskite is nearly isotropic as it is for CaTiO3, the other two factors become relatively insignificant.

  11. High-pressure crystal structure of elastically isotropic CaTiO3 perovskite under hydrostatic and non-hydrostatic conditions

    International Nuclear Information System (INIS)

    Zhao Jing; Ross, Nancy L; Wang, Di; Angel, Ross J

    2011-01-01

    The structural evolution of orthorhombic CaTiO 3 perovskite has been studied using high-pressure single-crystal x-ray diffraction under hydrostatic conditions up to 8.1 GPa and under a non-hydrostatic stress field formed in a diamond anvil cell (DAC) up to 4.7 GPa. Under hydrostatic conditions, the TiO 6 octahedra become more tilted and distorted with increasing pressure, similar to other 2:4 perovskites. Under non-hydrostatic conditions, the experiments do not show any apparent difference in the internal structural variation from hydrostatic conditions and no additional tilts and distortions in the TiO 6 octahedra are observed, even though the lattice itself becomes distorted due to the non-hydrostatic stress. The similarity between the hydrostatic and non-hydrostatic cases can be ascribed to the fact that CaTiO 3 perovskite is nearly elastically isotropic and, as a consequence, its deviatoric unit-cell volume strain produced by the non-hydrostatic stress is very small; in other words, the additional octahedral tilts relevant to the extra unit-cell volume associated with the deviatoric unit-cell volume strain may be totally neglected. This study further addresses the role that three factors-the elastic properties, the crystal orientation and the pressure medium-have on the structural evolution of an orthorhombic perovskite loaded in a DAC under non-hydrostatic conditions. The influence of these factors can be clearly visualized by plotting the three-dimensional distribution of the deviatoric unit-cell volume strain in relation to the cylindrical axis of the DAC and indicates that, if the elasticity of a perovskite is nearly isotropic as it is for CaTiO 3 , the other two factors become relatively insignificant. (paper)

  12. High-pressure boron hydride phases

    International Nuclear Information System (INIS)

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

    1997-01-01

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

  13. The high-pressure electronic structure of magnesiowustite (Mg, Fe)O: applications to the physics and chemistry of the lower mantle

    Science.gov (United States)

    Sherman, David M.

    1991-01-01

    The electronic structure of magnesiowustite is investigated using self-consistent field X?? scattered wave (SCF-X??-SW) molecular orbital calculations on (FeO6)10- and (FeMg12O14)2- clusters. Calculated one-electron transition energies are used to interpret the optical spectrum of (Mg, Fe)O. The results are applied to the electrical and thermal conductivity of the lower mantle. This is especially true if Fe2+ adopts the low-spin configuration. The geophysically significant properties of (Fe, Mg)O probably result from defect Fe3+. -from Author

  14. High pressure X-ray studies

    International Nuclear Information System (INIS)

    Sikka, S.K.

    1981-01-01

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

  15. High-pressure phase transitions of strontianite

    Science.gov (United States)

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

    2015-12-01

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

  16. High-pressure synthesis and crystal structures of the strontium oxogallates Sr2Ga2O5 and Sr5Ga6O14

    Science.gov (United States)

    Kahlenberg, Volker; Goettgens, Valerie; Mair, Philipp; Schmidmair, Daniela

    2015-08-01

    High-pressure synthesis experiments in a piston-cylinder apparatus at 1.5 GPa/3.0 GPa and 1000 °C resulted in the formation of single-crystals of Sr2Ga2O5 and Sr5Ga6O14, respectively. The structures of both compounds have been solved from single-crystal diffraction data sets using direct methods. The first compound is orthorhombic with space group type Pbca (a=10.0021(4) Å, b=9.601(4) Å, c=10.6700(4) Å, V=1024.6(4) Å3, Mr=394.68 u, Z=8, Dx=5.12 g/cm3) and belongs to the group of single layer gallates. Individual sheets are parallel to (0 0 1) and can be built from the condensation of unbranched vierer single chains running along [0 1 0]. The layers are characterized by the presence of four- and strongly elliptical eight-membered rings of corner connected tetrahedra in UUDD and UUUUDDDD conformation. Strontium atoms are sandwiched between the tetrahedral layers for charge compensation and are coordinated by six and seven oxygen ligands, respectively. Sr2Ga2O5 is isotypic with several other double sulfides and selenides. To the best of our knowledge, it is the first example of an oxide with this structure type. From a structural point of view, Sr5Ga6O14 is a phyllogallate as well. The crystal structure adopts the monoclinic space group P21/c (a=8.1426(3) Å, b=8.1803(3) Å, c=10.8755(4) Å, β=91.970(4)° V=723.98(5) Å3, Mr=1080.42 u, Z=2, Dx=4.96 g/cm3). Individual sheets extend along (0 0 1). Basic building units are unbranched dreier single chains parallel to [1 0 0]. The layers contain tertiary (Q3) und quaternary (Q4) connected [GaO4]-tetrahedra in the ratio 2:1 resulting in a Ga:O ratio of 3:7 and the formation of exclusively five-membered rings. Linkage between adjacent tetrahedral sheets is provided by three symmetrically independent strontium ions which are surrounded by six to eight oxygen atoms. The layers in Sr5Ga6O14 are similar to those observed in the melilite structure-type. Crystallochemical relationships between the present phases and other

  17. High pressure synthesis of bismuth disulfide

    DEFF Research Database (Denmark)

    Søndergaard-Pedersen, Simone; Nielsen, Morten Bormann; Bremholm, Martin

    In this research the BiS2 compound was synthesized by a high pressure and high temperature method using a multi-anvil large volume press and the structure was solved by single crystal diffraction. The structure contains Bi atoms in distorted square-based pyramidal coordination to five surrounding...

  18. Fundamentals of high pressure adsorption

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-12-15

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

  19. A new configurational bias scheme for sampling supramolecular structures

    Energy Technology Data Exchange (ETDEWEB)

    De Gernier, Robin; Mognetti, Bortolo M., E-mail: bmognett@ulb.ac.be [Center for Nonlinear Phenomena and Complex Systems, Université Libre de Bruxelles, Code Postal 231, Campus Plaine, B-1050 Brussels (Belgium); Curk, Tine [Department of Chemistry, University of Cambridge, Cambridge CB2 1EW (United Kingdom); Dubacheva, Galina V. [Biosurfaces Unit, CIC biomaGUNE, Paseo Miramon 182, 20009 Donostia - San Sebastian (Spain); Richter, Ralf P. [Biosurfaces Unit, CIC biomaGUNE, Paseo Miramon 182, 20009 Donostia - San Sebastian (Spain); Université Grenoble Alpes, DCM, 38000 Grenoble (France); CNRS, DCM, 38000 Grenoble (France); Max Planck Institute for Intelligent Systems, 70569 Stuttgart (Germany)

    2014-12-28

    We present a new simulation scheme which allows an efficient sampling of reconfigurable supramolecular structures made of polymeric constructs functionalized by reactive binding sites. The algorithm is based on the configurational bias scheme of Siepmann and Frenkel and is powered by the possibility of changing the topology of the supramolecular network by a non-local Monte Carlo algorithm. Such a plan is accomplished by a multi-scale modelling that merges coarse-grained simulations, describing the typical polymer conformations, with experimental results accounting for free energy terms involved in the reactions of the active sites. We test the new algorithm for a system of DNA coated colloids for which we compute the hybridisation free energy cost associated to the binding of tethered single stranded DNAs terminated by short sequences of complementary nucleotides. In order to demonstrate the versatility of our method, we also consider polymers functionalized by receptors that bind a surface decorated by ligands. In particular, we compute the density of states of adsorbed polymers as a function of the number of ligand–receptor complexes formed. Such a quantity can be used to study the conformational properties of adsorbed polymers useful when engineering adsorption with tailored properties. We successfully compare the results with the predictions of a mean field theory. We believe that the proposed method will be a useful tool to investigate supramolecular structures resulting from direct interactions between functionalized polymers for which efficient numerical methodologies of investigation are still lacking.

  20. High-pressure synthesis and structural, physical properties of CaIr1-xPtxO3 and CaIr1-xRhxO3

    Science.gov (United States)

    Hirai, S.; Bromiley, G. D.; Klemme, S.; Irifune, T.; Ohfuji, H.; Attfield, P.; Nishiyama, N.

    2010-12-01

    Since the discovery of the perovskite to post-perovskite transition in MgSiO3 in a laser-heated DAC, wide attention has been focussed on the post-perovskite phase of MgSiO3. This is because the post-perovskite phase is likely to play a key role in Earth’s lowermost mantle, and because the perovskite to post-perovskite transition can explain many features of the D” seismic discontinuity. While it is meaningful to conduct further studies of MgSiO3, the post-perovskite phase of MgSiO3 cannot be quenched to ambient pressure/temperature conditions. Thus, further studies must be conducted using analogue compounds of MgSiO3 post-perovskite, which are quenchable to ambient pressure/temperature conditions. The post-perovskite phase of MgSiO3 crystallizes in a layered structure with CaIrO3-structure. Therefore, it is useful to investigate compounds with CaIrO3-structure. There are only four quenchable oxides with CaIrO3-structure reported to date: CaIrO3, CaPtO3, CaRhO3 and CaRuO3. CaIrO3 can be synthesized at ambient pressure, whilst the other three oxides can only be obtained at high pressure/temperature conditions using a multi-anvil apparatus. Further studies on these materials have revealed structural phase transitions at high P-T and a metal-insulator transition by hole doping. In the case of CaIrO3, The post-perovskite phase of CaIrO3 synthesized at 2GPa, 1373K transforms into a perovskite phase at 2GPa, 1673K. In other words, the perovskite phase can be synthesized at temperatures higher than those needed for synthesizing the post-perovskite phase. This is also the case for CaRhO3 (6GPa, 1873K) and CaRuO3 (23GPa, 1343K), while CaPtO3 remained post-perovskite at higher temperatures. We have succeeded in synthesizing solid solutions between CaIrO3, CaPtO3 and CaRhO3. We have found the systematic change in structural and physical properties of post-perovskite oxides, with composition and P-T, which broadens the future opportunity for studying post-perovskite systems

  1. New high-pressure polymorph of In{sub 2}S{sub 3} with defect Th{sub 3}P{sub 4}-type structure

    Energy Technology Data Exchange (ETDEWEB)

    Lai, Xiaojing; Zhu, Feng; Wu, Ye; Huang, Rong [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University, Beijing 100871 (China); School of Earth and Space Sciences, Peking University, Beijing 100871 (China); Wu, Xiang, E-mail: xiang.wu@pku.edu.cn [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University, Beijing 100871 (China); School of Earth and Space Sciences, Peking University, Beijing 100871 (China); Zhang, Qian [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University, Beijing 100871 (China); School of Earth and Space Sciences, Peking University, Beijing 100871 (China); Yang, Ke [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China); Qin, Shan, E-mail: sqin@pku.edu.cn [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University, Beijing 100871 (China); School of Earth and Space Sciences, Peking University, Beijing 100871 (China)

    2014-02-15

    The high pressure behavior of β-In{sub 2}S{sub 3} (I4{sub 1}/amd and Z=16) has been studied by in situ synchrotron radiation X-ray diffraction combined with diamond anvil cell up to 71.7 GPa. Three pressure-induced phase transitions are evidenced at ∼6.6 GPa, ∼11.1 GPa at room temperature and 35.6 GPa after the high-temperature annealing using a portable laser heating system. The new polymorph of In{sub 2}S{sub 3} at 35.6 GPa is assigned to the denser cubic defect Th{sub 3}P{sub 4} structure (I4¯3d and Z=5.333), whose unit-cell parameters are a=7.557(1) Å and V=431.6(2) Å{sup 3}. The Th{sub 3}P{sub 4}-type phase can be stable at least up to 71.7 GPa and cannot be preserved at ambient pressure. The pressure–volume relationship is well described by the second-order Birch–Murnaghan Equation of State, which yields B{sub 0}=63(3) GPa and B{sub 0}′=4 (fixed) for the β-In{sub 2}S{sub 3} phase and B{sub 0}=87(3) GPa and B{sub 0}′=4 (fixed) for the defect Th{sub 3}P{sub 4}-type phase respectively. - Graphical abstract: The structure and Rietveld refinement of new polymorph the defect Th{sub 3}P{sub 4}-type In{sub 2}S{sub 3}. This structure was observed at 35.6 GPa after laser heating by X-ray diffraction. Display Omitted - Highlights: Three pressure-induced phase transitions of β-In{sub 2}S{sub 3} were observed. β-In{sub 2}S{sub 3} was stable up to 6.6 GPa. The defect Th{sub 3}P{sub 4}-type In{sub 2}S{sub 3} was identified at 35.6 GPa after laser heating and was stable up to 71.7 GPa. Elastic properties of β-In{sub 2}S{sub 3} and Th{sub 3}P{sub 4}-type In{sub 2}S{sub 3} are well presented by Birch–Murnaghan EoS.

  2. The influence of boron on the crystal structure and properties of mullite. Investigations at ambient, high-pressure, and high-temperature conditions

    Energy Technology Data Exchange (ETDEWEB)

    Luehrs, Hanna

    2013-11-21

    Mullite is one of the most important synthetic compounds for advanced structural and functional ceramic materials. The crystal structure of mullite with the composition Al{sub 2}[Al{sub 2+2x}Si{sub 2-2x}]O{sub 10-x} can incorporate a large variety of foreign cations, including (amongst others) significant amounts of boron. However, no chemical or crystal structure analyses of boron-mullites (B-mullites) were available prior to this work, thus representing the key aspects of this thesis. Furthermore, the influence of boron on selected properties of mullite under ambient, high-temperature, and high-pressure conditions are addressed. Starting from a 3:2 mullite composition (Al{sub 4.5}Si{sub 1.5}O{sub 9.75}), the initial hypothesis for this study was a 1:1 isomorphous replacement of silicon by boron according to the coupled substitution mechanism: 2 Si{sup 4+} + O{sup 2-} → 2 B{sup 3+} + □. Based on a series of compounds synthesized from sol-gel derived precursors at ambient pressure and 1200 C, the formation conditions and physical properties of B-mullites were investigated. The formation temperature for B-mullites decreases with increasing boron-content, as revealed by thermal analyses. An anisotropic development of lattice parameters is observed: Whereas lattice parameters a and b only exhibit minor changes, a linear relationship between lattice parameter c and the amount of boron in the crystal structure was established, on the basis of prompt gamma activation analyses (PGAA) and Rietveld refinements. According to this relationship about 15% of the silicon in mullite can be replaced by boron yielding single-phase B-mullite. B-mullites with significantly higher (∝ factor 3) boron-contents in the mullite structure were also observed but the respective samples contain alumina impurities. Fundamental new details regarding the response of B-mullite to high-temperature and highpressure are presented in this thesis. On the one hand, long-term thermal stability at

  3. Extraordinary magnetic and structural properties of the off-stoichiometric and the Co-doped Ni.sub.2./sub.MnGa Heusler alloys under high pressure

    Czech Academy of Sciences Publication Activity Database

    Kamarád, Jiří; Albertini, F.; Arnold, Zdeněk; Fabbrici, S.; Kaštil, Jiří

    2014-01-01

    Roč. 77, Sep (2014), s. 60-67 ISSN 1359-6454 R&D Projects: GA ČR GAP204/12/0692 Institutional support: RVO:68378271 Keywords : Heusler alloys * martensitic transformation * magnetic properties * high pressure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.465, year: 2014

  4. Structural and electronic response of U.sub.3./sub.Fe.sub.4./sub.Ge.sub.4./sub. to high pressure

    Czech Academy of Sciences Publication Activity Database

    Henriques, Margarida Isabel Sousa; Gorbunov, Denis; Andreev, Alexander V.; Prchal, J.; Raison, P.; Heathman, S.; Arnold, Zdeněk; Griveau, J.C.; Colineau, E.; Havela, L.; Gonçalves, A.P.

    2015-01-01

    Roč. 117, č. 11 (2015), "113901-1"-"113901-8" ISSN 0021-8979 R&D Projects: GA ČR GAP204/12/0150 Institutional support: RVO:68378271 Keywords : uranium intermetallics * ferromagnetism * antiferromagnetism * high pressure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.101, year: 2015

  5. High pressure synthesis of zeolite/polymer nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Haines, Julien; Thibaud, Jean-Marc; Rouquette, Jerome; Cambon, Olivier; Di Renzo, Francesco, E-mail: julien.haines@univ-montp2.fr [Institut Charles Gerhardt Montpellier (France); Lee, Arie van der [Institut Europeen des Membranes, Montpellier (France); Scelta, Demetrio; Ceppatelli, Matteo; Dziubek, Kamil; Gorelli, Federico; Bini, Roberto; Santoro, Mario [European Laboratory for Non Linear Spectroscopy, Firenze (Italy)

    2016-07-01

    Full text: Polymerization of simple organic molecules under high pressure in the subnanometric pores of pure SiO{sub 2} zeolites can be used to produce novel nanocomposite materials, which can be recovered at ambient P and have remarkable mechanical, electrical or optical properties. Polymerization of ethylene in silicalite was studied in situ at high pressure by IR and results in a nanocomposite with isolated chains of non-conducting polyethylene strongly confined in the pores based on single crystal x-ray diffraction data. The nanocomposite is much less compressible than silicalite and has a positive rather than a negative thermal expansion coefficient. In order to target novel electrical and optical properties, isolated chains of conducting polymers can also be prepared in the pores of zeolite hosts at high pressure, such as polyacetylene, which was polymerized under pressure in the pores of the 1-D zeolite TON. The structure of this nanocomposite was determined by synchrotron x-ray powder diffraction data with complete pore filling corresponding to one planar polymer chain confined in each pore with a zig-zag configuration in the yz plane. This very strong confinement can be expected to strongly modify the electrical properties of polyacetylene. In this nanocomposite, our theoretical calculations indicate that the electronic density of states of polyacetylene exhibit van Hove singularities related to quantum 1D confinement, which could lead to future technological applications. This new material is susceptible to have applications in nanoelectronics, nanophotonics and energy and light harvesting. Completely novel nanocomposites were prepared by the polymerization of carbon monoxide CO in silicalite and TON. In these materials, isolated, ideal polycarbonyl chains are obtained in contrast to the non-stoichiometric, branched bulk polymers obtained by high pressure polymerization of this simple system. These poly CO/zeolite composites could be interesting energetic

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

    Science.gov (United States)

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

    2016-08-10

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

  7. High Pressure Industrial Water Facility

    Science.gov (United States)

    1992-01-01

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

  8. High Pressure Research on Materials

    Indian Academy of Sciences (India)

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

  9. The effect of high pressures on actinide metals

    International Nuclear Information System (INIS)

    Benedict, U.

    1987-01-01

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

  10. 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.

  11. High pressure and synchrotron radiation satellite workshop

    International Nuclear Information System (INIS)

    Bass, J.; Guignot, N.; Morard, G.; Mezouar, M.; Andrault, D.; Bolfan-Casanova, N.; Sturhahn, W.; Daniel, I.; Reynard, B.; Simionovici, A.; Sanchez Valle, C.; Martinez, I.; Kantor, I.; Dubrovinsky, I.; Mccammon, C.; Dubrovinskaia, N.; Kurnosiv, A.; Kuznetsov, A.; Goncharenko, I.; Loubeyre, P.; Desgreniers, S.; Weck, G.; Yoo, C.S.; Iota, V.; Park, J.; Cynn, H.; Gorelli, F.; Toulemonde, P.; Machon, D.; Merlen, A.; San Miguel, A.; Amboage, M.; Aquilanti, G.; Mathon, O.; Pascarelli, S.; Itie, J.P.; Mcmillan, P.F.; Trapananti, A.; Di Cicco, A.; Panfilis, S. de; Filipponi, A.; Kreisel, J.; Bouvier, P.; Dkhil, B.; Chaabane, B.; Rosner, H.; Koudela, D.; Schwarz, U.; Handestein, A.; Hanfland, M.; Opahle, I.; Koepernik, K.; Kuzmin, M.; Mueller, K.H.; Mydosh, J.; Richter, M.; Hejny, C.; Falconi, S.; Lundegaard, L.F.; Mcmahon, M.I; Loa, I.; Syassen, K.; Wang, X.; Roth, H.; Lorenz, T.; Farber Daniel, I.; Antonangeli Daniele, I.; Krisch, M.; Badro, J.; Fiquet, G.; Occelli, F.; Mao, W.L.; Mao, H.K.; Eng, P.; Kao, C.C.; Shu, J.F.; Hemley, R.J.; Tse, J.S.; Yao, Y.; Deen, P.P.; Paolasini, I.; Braithwaite, D.; Kernavanois, N.; Lapertot, G.; Rupprecht, K.; Leupold, O.; Ponkratz, U.; Wortmann, G.; Beraud, A.; Krisch, M.; Farber, D.; Antonangeli, D.; Aracne, C.; Zarestky, J.L.; Mcqueeney, R.; Mathon, O.; Baudelet, F.; Decremps, F.; Itie, J.P.; Nataf, I.; Pascarelli, S.; Polian, A.

    2006-01-01

    The workshop is dedicated to recent advances on science at high pressure at third generation synchrotron sources. A variety of experiments using synchrotron radiation techniques including X-ray diffraction, EXAFS (extended X-ray absorption fine structure), inelastic X-ray scattering, Compton scattering and Moessbauer spectroscopy of crystalline, liquid or amorphous samples, are reported. This document gathers the abstracts of the presentations

  12. High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects

    Science.gov (United States)

    Bianco, Raffaello; Errea, Ion; Calandra, Matteo; Mauri, Francesco

    2018-06-01

    We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure I m 3 ¯m and R 3 m phases by first-principles density-functional-theory calculations. On lowering pressure, the rhombohedral transition I m 3 ¯m →R 3 m is expected, with hydrogen-bond desymmetrization and occurrence of trigonal lattice distortion. With both Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) exchange-correlation functional, in hydrostatic conditions we find that, contrary to what is suggested in some recent experiments, if the rhombohedral distortion exists it affects mainly the hydrogen bonds, whereas the resulting cell distortion is minimal. We estimate that the occurrence of a stress anisotropy of approximately 10 % could explain this discrepancy. Assuming hydrostatic conditions, we calculate the critical pressure at which the rhombohedral transition occurs. Quantum and anharmonic effects, which are relevant in this system, are included at nonperturbative level with the stochastic self-consistent harmonic approximation. Within this approach, we determine the transition pressure by calculating the free-energy Hessian, a method that allows to estimate the critical pressure with much higher precision (and much lower computational cost) compared with the free-energy "finite-difference" approach previously used. Using PBE and BLYP, we find that quantum anharmonic effects are responsible for a strong reduction of the critical pressure with respect to the one obtained with the classical harmonic approach. Interestingly, for the two functionals, even if the transition pressures at classical harmonic level differ by 83 GPa, the transition pressures including quantum anharmonic effects differ only by 23 GPa. Moreover, we observe a prominent isotope effect, as we estimate higher transition pressure for D3S than for H3S . Finally, within the stochastic self-consistent harmonic approximation, with PBE

  13. Theoretical study of the elastic and thermodynamic properties of Pt_{3}Al with the L1_{2} structure under high pressure

    Directory of Open Access Journals (Sweden)

    N. Wei

    2015-12-01

    Full Text Available In this work, the elastic and thermodynamic properties of Pt_{3}Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at zero pressure are in good agreement with the available theoretical and experimental values. Under high pressure, all the elastic constants meet the corresponding mechanical stability criteria, meaning that Pt_{3}Al possesses mechanical stability. In addition, the elastic constants and elastic modulus increase linearly with the applied pressure. According to the Poisson's ratio ν and elastic modulus ratio (B/G, Pt_{3}Al alloy is found to be ductile, and higher pressure can significantly enhance the ductility. Those indicate that the elastic properties of Pt_{3}Al will be improved under high pressure. Through the quasi-harmonic Debye model, we first successfully report the variations of the Debye temperature Θ_{D}, specific heats C_{P}, thermal expansion coefficient α, and Grüneisen parameter γ under pressure range from 0 to 100 GPa and temperature range from 0 to 1000 K.

  14. Product configuration of infra structure systems for data centres

    DEFF Research Database (Denmark)

    Hvam, Lars; Christensen, Tim Teglgaard; Jensen, Søren Brogaard

    2007-01-01

    centres, and components and systems for these systems. At the heart of its mass customisation strategy are a module-based product range and the use of product configuration systems for sales and order processing. In addition, the company has implemented a manufacturing concept, which involves the mass...

  15. Structural relaxation and thermal conductivity of high-pressure formed, high-density di-n-butyl phthalate glass and pressure induced departures from equilibrium state.

    Science.gov (United States)

    Johari, G P; Andersson, Ove

    2017-06-21

    We report a study of structural relaxation of high-density glasses of di-n-butyl phthalate (DBP) by measuring thermal conductivity, κ, under conditions of pressure and temperature (p,T) designed to modify both the vibrational and configurational states of a glass. Various high-density glassy states of DBP were formed by (i) cooling the liquid under a fixed high p and partially depressurizing the glass, (ii) isothermal annealing of the depressurized glass, and (iii) pressurizing the glass formed by cooling the liquid under low p. At a given low p, κ of the glass formed by cooling under high p is higher than that of the glass formed by cooling under low p, and the difference increases as glass formation p is increased. κ of the glass formed under 1 GPa is ∼20% higher at ambient p than κ of the glass formed at ambient p. On heating at low p, κ decreases until the glass to liquid transition range is reached. This is the opposite of the increase in κ observed when a glass formed under a certain p is heated under the same p. At a given high p, κ of the low-density glass formed by cooling at low p is lower than that of the high-density glass formed by cooling at that high p. On heating at high p, κ increases until the glass to liquid transition range is reached. The effects observed are due to a thermally assisted approach toward equilibrium at p different from the glass formation p. In all cases, the density, enthalpy, and entropy would change until the glasses become metastable liquids at a fixed p, thus qualitatively relating κ to variation in these properties.

  16. Structure of the magnetic field line diversion in Helias configurations

    International Nuclear Information System (INIS)

    Strumberger, E.

    1991-01-01

    The vacuum magnetic field outside the last closed magnetic surface of Helias configurations is investigated with respect to its field line diversion properties. In a Helias configuration with N periods N half-helix like edges run on the toroidally outward side of the plasma boundary and yield the possibility of separatrix formation due to the coincidence of helical edge and x-points between islands. With the choice N=5, and ι=1 at the plasma boundary, there are five magnetic islands outside the last closed magnetic surface. In the case considered, islands are lying in front of the helical edge at the beginning, in the middle and at the end of this edge, while in positions in between x-points are in front of the helical edge. (author) 3 refs., 5 figs

  17. High-pressure sodium lamp

    NARCIS (Netherlands)

    1996-01-01

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

  18. High-pressure water facility

    Science.gov (United States)

    2006-01-01

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

  19. Ferromagnetic domain structures and spin configurations measured in doped manganite

    DEFF Research Database (Denmark)

    He, J.Q.; Volkov, V.V.; Beleggia, Marco

    2010-01-01

    We report on measurements of the spin configuration across ferromagnetic domains in La0.325Pr0.3Ca0.375MnO3 films obtained by means of low-temperature Lorentz electron microscopy with in situ magnetizing capabilities. Due to the particular crystal symmetry of the material, we observe two sets of ...... and the crystal symmetry might affect the magnetoresistivity under an applied magnetic field in a strongly correlated electron system....

  20. High-Pressure Polymorphism in Orthoamphiboles

    Science.gov (United States)

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

    2017-12-01

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

  1. High pressure phase transformations revisited.

    Science.gov (United States)

    Levitas, Valery I

    2018-04-25

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

  2. High pressure phase transformations revisited

    Science.gov (United States)

    Levitas, Valery I.

    2018-04-01

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

  3. 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.

  4. High pressure neutron powder diffraction at LANSCE

    International Nuclear Information System (INIS)

    Von Dreele, R.B.

    1994-01-01

    By making use of the recently developed ''Paris-Edinburgh'' high pressure cell, the author has successfully performed neutron powder experiments to 10GPa at ambient temperature. Results for the structural compression of the high Tc 1223-Hg superconductor to 9.2 GPa, the compression and possible hydrogen bond formation in brucite, Mg(OD) 2 , to 9.3 GPa, and the molecular reorientation in nitromethane to 5.5 GPa will be presented

  5. 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

  6. Terbium oxide at high pressures

    International Nuclear Information System (INIS)

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

    2011-01-01

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

  7. Brillouin scattering at high pressures

    International Nuclear Information System (INIS)

    Grimsditch, M.; Polian, A.

    1988-02-01

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

  8. Accelerating Full Configuration Interaction Calculations for Nuclear Structure

    International Nuclear Information System (INIS)

    Yang, Chao; Sternberg, Philip; Maris, Pieter; Ng, Esmond; Sosonkina, Masha; Le, Hung Viet; Vary, James; Yang, Chao

    2008-01-01

    One of the emerging computational approaches in nuclear physics is the full configuration interaction (FCI) method for solving the many-body nuclear Hamiltonian in a sufficiently large single-particle basis space to obtain exact answers - either directly or by extrapolation. The lowest eigenvalues and corresponding eigenvectors for very large, sparse and unstructured nuclear Hamiltonian matrices are obtained and used to evaluate additional experimental quantities. These matrices pose a significant challenge to the design and implementation of efficient and scalable algorithms for obtaining solutions on massively parallel computer systems. In this paper, we describe the computational strategies employed in a state-of-the-art FCI code MFDn (Many Fermion Dynamics - nuclear) as well as techniques we recently developed to enhance the computational efficiency of MFDn. We will demonstrate the current capability of MFDn and report the latest performance improvement we have achieved. We will also outline our future research directions

  9. Raman study of opal at high pressure

    Science.gov (United States)

    Farfan, G.; Wang, S.; Mao, W. L.

    2011-12-01

    More commonly known for their beauty and lore as gemstones, opals are also intriguing geological materials which may have potential for materials science applications. Opal lacks a definite crystalline structure, and is composed of an amorphous packing of hydrated silica (SiO2) spheroids, which provides us with a unique nano-scaled mineraloid with properties unlike those of other amorphous materials like glass. Opals from different localities were studied at high pressure using a diamond anvil cell to apply pressure and Raman spectroscopy to look at changes in bonding as pressure was increased. We first tested different samples from Virgin Valley, NV, Spencer, ID, Juniper Ridge, OR, and Australia, which contain varying amounts of water at ambient conditions, using Raman spectroscopy to determine if they were opal-CT (semicrystalline cristobalite-trydimite volcanic origin) or opal-A (amorphous sedimentary origin). We then used x-ray diffraction and Raman spectroscopy in a diamond anvil cell to see how their bonding and structure changed under compression and to determine what effect water content had on their high pressure behavior. Comparison of our results on opal to other high pressure studies of amorphous materials like glass has implications from a geological and materials science standpoint.

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

    DEFF Research Database (Denmark)

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

    1999-01-01

    to normal pressure. The c/a ratio reduces from 1.62 to 1.10 above P-c and remains nearly pressure independent in the high-pressure phase. The transition is attributed to the changes in electron configuration of the Mn3+ ions. According to the crystal field theory, the e(g) electron of octahedrally......-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...... coordinated Mn3+ is either in the d(z)(2) orbital or in the d(x2-y2). In the first configuration the MnO6 octahedron will be elongated and this is the case at normal pressure, while the second configuration gives the flattened octahedron. In the high-pressure phase some proportion of the e(g) electrons...

  11. High pressure photoinduced ring opening of benzene

    International Nuclear Information System (INIS)

    Ciabini, Lucia; Santoro, Mario; Bini, Roberto; Schettino, Vincenzo

    2002-01-01

    The chemical transformation of crystalline benzene into an amorphous solid (a-C:H) was induced at high pressure by employing laser light of suitable wavelengths. The reaction was forced to occur at 16 GPa, well below the pressure value (23 GPa) where the reaction normally occurs. Different laser sources were used to tune the pumping wavelength into the red wing of the first excited singlet state S 1 ( 1 B 2u ) absorption edge. Here the benzene ring is distorted, presenting a greater flexibility which makes the molecule unstable at high pressure. The selective pumping of the S 1 level, in addition to structural considerations, was of paramount importance to clarify the mechanism of the reaction

  12. High-pressure torsion of hafnium

    International Nuclear Information System (INIS)

    Edalati, Kaveh; Horita, Zenji; Mine, Yoji

    2010-01-01

    Pure Hf (99.99%) is processed by high-pressure torsion (HPT) under pressures of 4 and 30 GPa to form an ultrafine-grained structure with a gain size of ∼180 nm. X-ray diffraction analysis shows that, unlike Ti and Zr, no ω phase formation is detected after HPT processing even under a pressure of 30 GPa. A hydride formation is detected after straining at the pressure of 4 GPa. The hydride phase decomposes either by application of a higher pressure as 30 GPa or by unloading for prolong time after HPT processing. Microhardness, tensile and bending tests show that a high hardness (360 Hv) and an appreciable ductility (8%) as well as high tensile and bending strength (1.15 and 2.75 GPa, respectively) are achieved following the high-pressure torsion.

  13. Chemical Kinetic Influences of Alkyl Chain Structure on the High Pressure and Temperature Oxidation of a Representative Unsaturated Biodiesel: Methyl Nonenoate.

    Science.gov (United States)

    Fridlyand, Aleksandr; Goldsborough, S Scott; Brezinsky, Kenneth

    2015-07-16

    The high pressure and temperature oxidation of methyl trans-2-nonenoate, methyl trans-3-nonenoate, 1-octene, and trans-2-octene are investigated experimentally to probe the influence of the double bond position on the chemical kinetics of long esters and alkenes. Single pulse shock tube experiments are performed in the ranges p = 3.8-6.2 MPa and T = 850-1500 K, with an average reaction time of 2 ms. Gas chromatographic measurements indicate increased reactivity for trans-2-octene compared to 1-octene, whereas both methyl nonenoate isomers have reactivities similar to that of 1-octene. A difference in the yield of stable intermediates is observed for the octenes when compared to the methyl nonenoates. Chemical kinetic models are developed with the aid of the Reaction Mechanism Generator to interpret the experimental results. The models are created using two different base chemistry submodels to investigate the influence of the foundational chemistry (i.e., C0-C4), whereas Monte Carlo simulations are performed to examine the quality of agreement with the experimental results. Significant uncertainties are found in the chemistry of unsaturated esters with the double bonds located close to the ester groups. This work highlights the importance of the foundational chemistry in predictive chemical kinetics of biodiesel combustion at engine relevant conditions.

  14. High pressure experimental water loop

    International Nuclear Information System (INIS)

    Grenon, M.

    1958-01-01

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

  15. Effect of domains configuration on crystal structure in ferroelectric ...

    Indian Academy of Sciences (India)

    2017-09-09

    Sep 9, 2017 ... It is well known that domains and crystal structure control the physical properties of ferroelectrics. ... The as-prepared ceramics were crushed to fine pow- ders. ..... [1] Gao J, Xue D, Wang Y, Wang D, Zhang L, Wu H et al 2011.

  16. Active cells for redundant and configurable articulated structures

    International Nuclear Information System (INIS)

    Swensen, John P; Nawroj, Ahsan I; Pounds, Paul E I; Dollar, Aaron M

    2014-01-01

    The proposed research effort explores the development of active cells—simple contractile electro-mechanical units that can be used as the material basis for larger articulable structures. Each cell, which might be considered a ‘muscle unit,’ consists of a contractile Nitinol Shape Memory Alloy (SMA) core with conductive terminals. Large numbers of these cells might be combined and externally powered to change phase, contracting to either articulate with a large strain or increase the stiffness of the ensemble, depending on the cell design. Unlike traditional work in modular robotics, the approach presented here focuses on cells that have a simplistic design and function, are inexpensive to fabricate, and are eventually scalable to sub-millimeter sizes, working toward our vision of articulated and robotic structures that can be custom-fabricated from large numbers of general cell units, similar to biological structures. In this paper, we present the design of the active cells and demonstrate their usage with three articulated structures built with them. (paper)

  17. Nucleation of colloidal crystals on configurable seed structures

    NARCIS (Netherlands)

    Hermes, M; Vermolen, E.C.M.; Leunissen, M.E.; Vossen, D.L.J.; van Oostrum, P.D.J.; Dijkstra, M.; van Blaaderen, A.

    2011-01-01

    Nucleation is an important stage in the growth of crystals. During this stage, the structure and orientation of a crystal are determined. However, short time- and length-scales make nucleation poorly understood. Micrometer-sized colloidal particles form an ideal model system to study nucleation due

  18. The SQL++ Query Language: Configurable, Unifying and Semi-structured

    OpenAIRE

    Ong, Kian Win; Papakonstantinou, Yannis; Vernoux, Romain

    2014-01-01

    NoSQL databases support semi-structured data, typically modeled as JSON. They also provide limited (but expanding) query languages. Their idiomatic, non-SQL language constructs, the many variations, and the lack of formal semantics inhibit deep understanding of the query languages, and also impede progress towards clean, powerful, declarative query languages. This paper specifies the syntax and semantics of SQL++, which is applicable to both JSON native stores and SQL databases. The SQL++ sem...

  19. Preliminary verification of structure design for CN HCCB TBM with 1 × 4 configuration

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Zhou, E-mail: zhaozhou@swip.ac.cn; Zhou, Bing; Wang, Qijie; Cao, Qixiang; Feng, Kaiming; Wang, Xiaoyu; Zhang, Guoshu

    2016-02-15

    Highlights: • A new and simplification structural design scheme with 1 × 4 configuration is proposed for CN HCCB TBM. • The detail conceptual structural design for 1 × 4 TBM is completed. • The preliminary hydraulic analysis, thermo-hydraulic analysis and structural analysis for 1 × 4 TBM had been carried out. - Abstract: Based on the conceptual design of CN HCCB TBM with 1 × 4 configuration, the preliminary hydraulic analysis, thermo-hydraulic analysis and structural analysis had been carried out for it. Hydraulic and thermo-hydraulic analyses show that the coolant manifold system could meet the fluid design requirement preliminarily and the temperature of RAFMs structural parts, Be and Li{sub 4}SiO{sub 4} pebble beds are within the allowable range, and no zone shows a stress higher than the allowable limit in the preliminary structural analysis. These results indicate the design for CN HCCB TBM with 1 × 4 configuration is preliminary reasonable.

  20. Preliminary verification of structure design for CN HCCB TBM with 1 × 4 configuration

    International Nuclear Information System (INIS)

    Zhao, Zhou; Zhou, Bing; Wang, Qijie; Cao, Qixiang; Feng, Kaiming; Wang, Xiaoyu; Zhang, Guoshu

    2016-01-01

    Highlights: • A new and simplification structural design scheme with 1 × 4 configuration is proposed for CN HCCB TBM. • The detail conceptual structural design for 1 × 4 TBM is completed. • The preliminary hydraulic analysis, thermo-hydraulic analysis and structural analysis for 1 × 4 TBM had been carried out. - Abstract: Based on the conceptual design of CN HCCB TBM with 1 × 4 configuration, the preliminary hydraulic analysis, thermo-hydraulic analysis and structural analysis had been carried out for it. Hydraulic and thermo-hydraulic analyses show that the coolant manifold system could meet the fluid design requirement preliminarily and the temperature of RAFMs structural parts, Be and Li_4SiO_4 pebble beds are within the allowable range, and no zone shows a stress higher than the allowable limit in the preliminary structural analysis. These results indicate the design for CN HCCB TBM with 1 × 4 configuration is preliminary reasonable.

  1. Structural study of U(Pd sub 1 sub - sub x Fe sub x) sub 2 Ge sub 2 at high pressure

    CERN Document Server

    Sikolenko, V V; Pomjakushina, E V; Pomjakushin, V Y; Balagurov, A M; Keller, L; Glazkov, V P; Gribanov, A V; Goncharenko, I N; Savenko, B N

    2003-01-01

    The crystal structure of the U(Pd sub 1 sub - sub x Fe sub x) sub 2 Ge sub 2 compounds with Fe content x = 0- 0.03 and the crystal and magnetic structure of U(Pd sub 0 sub . sub 9 sub 8 Fe sub 0 sub . sub 0 sub 2) sub 2 Ge sub 2 at high external pressures up to 4.5 GPa were studied by means of powder neutron diffraction in the temperature range 1.5-300 K. With increasing Fe content the values of the lattice parameters and interatomic distances change only slightly, but it is known from previous experiments that the magnetic structure changes drastically for x >= 0.015. In contrast to this, high external pressure modifies the crystal structure more significantly while the magnetic structure remains unchanged. The results obtained allow one to infer that drastic changes in the magnetic structure of the U(Pd sub 1 sub - sub x Fe sub x) sub 2 Ge sub 2 compounds with increasing Fe content are a consequence of modification of the RKKY-type (RKKY standing for Ruderman, Kittel, Kasuya and Yosida) indirect exchange in...

  2. Finding the Atomic Configuration with a Required Physical Property in Multi-Atom Structures

    International Nuclear Information System (INIS)

    d'Avezac, M.; Zunger, A.

    2007-01-01

    In many problems in molecular and solid state structures one seeks to determine the energy-minimizing decoration of sites with different atom types. In other problems, one is interested in finding a decoration with a target physical property (e.g. alloy band gap) within a certain range. In both cases, the sheer size of the configurational space can be horrendous. We present two approaches which identify either the minimum-energy configuration or configurations with a target property for a fixed underlying Bravais lattice. We compare their efficiency at locating the deepest minimum energy configuration of face centered cubic Au-Pd alloy. We show that a global-search genetic-algorithm approach with diversity-enhancing constraints and reciprocal-space mating can efficiently find the global optimum, whereas the local-search virtual-atom approach presented here is more efficient at finding structures with a target property

  3. The configuration of residential area in urban structure of the palace in Siak Sri Indrapura - Riau

    Science.gov (United States)

    Rijal, Muhammad

    2018-05-01

    This article is part of major research in describing the configuration of waterfront residential area in urban space structure of the palace and related to the Malay Kingdom in the waterside of the Strait of Malacca. This research aimed to identify the configuration of riverfront residential area in Siak Sri Indrapura City based on physical and non-physical aspects. The method used in this research was qualitative rationalistic referring to the components of urban design theory. The results of the research showed that the spatial configuration in Siak Sri Indrapura City is linear and related to the past events and socio-cultural and socio-economic interaction of the society.

  4. Phase transition of LaX (X = P, As, Sb and Bi) at high pressure: Theoretical investigation of the structural and electronic properties

    Czech Academy of Sciences Publication Activity Database

    Charifi, Z.; Reshak, Ali H; Baaziz, H.

    2008-01-01

    Roč. 148, 3-4 (2008), s. 139-144 ISSN 0038-1098 Institutional research plan: CEZ:AV0Z60870520 Keywords : Metals * Electronic band structure * Density functional theory (DFT) Subject RIV: BO - Biophysics Impact factor: 1.557, year: 2008

  5. High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4

    International Nuclear Information System (INIS)

    Gomis, O; Lavina, B; Rodríguez-Hernández, P; Muñoz, A; Errandonea, R; Errandonea, D; Bettinelli, M

    2017-01-01

    Zircon-type holmium phosphate (HoPO 4 ) and thulium phosphate (TmPO 4 ) have been studied by single-crystal x-ray diffraction and ab initio calculations. We report on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The equation of state for both compounds is accurately determined. We have also obtained information on the polyhedral compressibility which is used to explain the anisotropic axial compressibility and the bulk compressibility. Both compounds are ductile and more resistive to volume compression than to shear deformation at all pressures. Furthermore, the elastic anisotropy is enhanced upon compression. Finally, the calculations indicate that the possible causes that make the zircon structure unstable are mechanical instabilities and the softening of a silent B 1u mode. (paper)

  6. A modeling of the structure and favorable H-docking sites and defects for the high-pressure silica polymorph stishovite

    Science.gov (United States)

    Gibbs, G. V.; Cox, D. F.; Ross, N. L.

    Employing first-principles methods, the docking sites for H were determined and H, Al, and vacancy defects were modeled with an infinite periodic array of super unit cells each consisting of 27 contiguous symmetry nonequivalent unit cells of the crystal structure of stishovite. A geometry optimization of the super-cell structure reproduces the observed bulk structure within the experimental error when P1 translational symmetry was assumed and an array of infinite extent was generated. A mapping of the valence electrons for the structure displays mushroom-shaped isosurfaces on the O atom, one on each side of the plane of the OSi3 triangle in the nonbonded region. An H atom, placed in a cell near the center of the super cell, was found to dock upon geometry optimization at a distance of 1.69 Å from the O atom with the OH vector oriented nearly perpendicular to the plane of the triangle such that the OH vector makes a angle of 91° with respect to [001]. However, an optimization of a super cell with an Al atom replacing Si and an H atom placed nearby in a centrally located cell resulted in an OH distance of 1.02 Å with the OH vector oriented perpendicular to [001] as observed in infrared studies. The geometry-optimized position of the H atom was found to be in close agreement with that (0.44, 0.12, 0.0) determined in an earlier study of the theoretical electron density distribution. The docking of the H atom at this site was found to be 330 kJ mol-1 more stable than a docking of the atom just off the shared OO edge of the octahedra as determined for rutile. A geometry optimization of a super cell with a missing Si generated a vacant octahedra that is 20% larger than that of the SiO6 octahedra. The valence electron density distribution displayed by the two-coordinate O atoms that coordinate the vacant octahedral site is very similar to those displayed by the bent SiOSi angles in coesite. The internal distortions induced by the defect were found to diminish rather

  7. High pressure research at CHESS

    International Nuclear Information System (INIS)

    Brister, K.

    1992-01-01

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

  8. High Pressure Electrolyzer System Evaluation

    Science.gov (United States)

    Prokopius, Kevin; Coloza, Anthony

    2010-01-01

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

  9. Practical conditions in the neutron diffraction under high pressure

    International Nuclear Information System (INIS)

    Kamigaki, Kazuo; Ohashi, Masayoshi

    1993-01-01

    Practical analysis is made on some conditions in utilizing neutrons for the study of atomistic structure of materials under high pressure. Investigation is made on the geometrical conditions; size of the specimen, width of slits, and the rate of extra-scattering. Experiments are performed on the effects of absorption by high pressure cell and the disturbance due to an overlapping of diffraction peaks. An observation is presented on the pressure-induced transformation in RbBr. (author)

  10. Experimental and theoretical study of the hyperfine structure in the lower configurations in 45Sc II

    International Nuclear Information System (INIS)

    Villemoes, P.; van Leeuwen, R.; Arnesen, A.; Heijkenskjoeld, F.; Kastberg, A.; Larsson, M.O.; Kotochigova, S.A.

    1992-01-01

    We have measured the hyperfine structure (hfs) of 12 levels in the configurations 3d4s, 3d 2 , and 3d4p in singly ionized scandium by collinear fast-ion-beam--laser spectroscopy. The hfs of the four levels in the configuration 3d4s has to our knowledge not been measured before. From these levels the ions were excited to levels in the 3d4p configuration by the frequency-doubled output of a ring dye laser with an intracavity mounted LiIO 3 crystal. Levels in the 3d 2 configuration were excited to levels in the 3d4p configuration with visible laser light. The resulting magnetic dipole (A) and electric quadrupole (B) hfs constants are analyzed in Sandars-Beck effective-operator formalism. The multiconfiguration Dirac-Fock method has been used to calculate the hfs constants for levels in the configurations 3d4s, 3d5s, 3d6s, 3d 2 , and 3d4p. Within the framework of the configuration-interaction method, an approach is presented for the calculation of the core polarization, which uses a virtual basis set localized inside the core. For all levels, this approach gives better results compared to previously published calculations

  11. Organizational models as configurations of structure, culture, leadership, control, and change strategy

    Directory of Open Access Journals (Sweden)

    Janićijević Nebojša

    2017-01-01

    Full Text Available Starting from the axioms of consistency, stability, contingency, and configuration, research on organizational structure, culture, control, leadership, and change management strategy has shown that their typical configurations, or models, can be differentiated according to the same two criteria: distribution of power and dominant organizational dimension. On the one hand there are models of structure, culture, control, leadership, and change management strategy that are based on an unequal, or authoritarian, distribution of power within organizations, while on the other hand there are models that are based on democratic, or equal, distribution of power. Also, on the one hand there are models of structure, culture, control, leadership, and change strategy that are based on work structure and tasks, while on the other hand there are models of these organizational components that are based on social structure, people, and their relationships. Harmonization of typical configurations of organizational structure, culture, control, leadership, and change strategy occurs due to the harmonization of the differentiation criteria. Based on this harmonization, four organizational models have been identified as typical configurations of structure, culture, control, leadership, and change strategy: the autocratic, bureaucratic, innovative, and task models. Each of these models is effective in a different environmental contingency.

  12. Phase transitions in solids under high pressure

    CERN Document Server

    Blank, Vladimir Davydovich

    2013-01-01

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

  13. When high pressure, system constraints, and a social justice mission collide: A socio-structural analysis of emergency department social work services.

    Science.gov (United States)

    Moore, Megan; Cristofalo, Margaret; Dotolo, Danae; Torres, Nicole; Lahdya, Alexandra; Ho, Leyna; Vogel, Mia; Forrester, Mollie; Conley, Bonnie; Fouts, Susan

    2017-04-01

    The emergency department (ED) can be a critical intervention point for many patients with multifaceted needs. Social workers have long been part of interdisciplinary ED teams. This study aimed to contribute to the limited understanding of social worker-patient interactions and factors influencing social work services in this setting. This paper reports a qualitative content analysis of social work medical record notes (N = 1509) of services provided to trauma patients in an urban, public, level 1 trauma center and an in-depth analysis of semi-structured interviews with ED social workers (N = 10). Eight major social work roles were identified: investigator, gatekeeper, resource broker, care coordinator, problem solver, crisis manager, advocate, discharge planner. Analyses revealed a complex interplay between ED social work services and multi-layered contexts. Using a social-ecological framework, we identified the interactions between micro or individual level factors, mezzo or local system level factors and macro environmental and systemic factors that play a role in ED interactions and patient services. Macro-level contextual influences were socio-structural forces including socioeconomic barriers to health, social hierarchies that reflected power differentials between providers and patients, and distrust or bias. Mezzo-level forces were limited resources, lack of healthcare system coordination, a challenging hierarchy within the medical model and the pressure to discharge patients quickly. Micro-level factors included characteristics of patients and social workers, complexity of patient stressors, empathic strain, lack of closure and compassion. All of these forces were at play in patient-social worker interactions and impacted service provision. Social workers were at times able to successfully navigate these forces, yet at other times these challenges were insurmountable. A conceptual model of ED social work and the influences on the patient-social worker

  14. Fine- and hyperfine structure investigations of the even-parity configuration system of the atomic holmium

    Science.gov (United States)

    Stefanska, D.; Ruczkowski, J.; Elantkowska, M.; Furmann, B.

    2018-04-01

    In this work new experimental results concerning the hyperfine structure (hfs) for the even-parity level system of the holmium atom (Ho I) were obtained; additionally, hfs data obtained recently as a by-product in investigations of the odd-parity level system were summarized. In the present work the values of the magnetic dipole and the electric quadrupole hfs constants A and B were determined for 24 even-parity levels, for 14 of them for the first time. On the basis of these results, as well as on available literature data, a parametric study of the fine structure and the hyperfine structure for the even-parity configurations of atomic holmium was performed. A multi-configuration fit of 7 configurations was carried out, taking into account second-order of the perturbation theory. For unknown electronic levels predicted values of the level energies and hfs constants are given, which can facilitate further experimental investigations.

  15. Computer simulations of high pressure systems

    International Nuclear Information System (INIS)

    Wilkins, M.L.

    1977-01-01

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

  16. High Pressure and Temperature Effects in Polymers

    Science.gov (United States)

    Bucknall, David; Arrighi, Valeria; Johnston, Kim; Condie, Iain

    Elastomers are widely exploited as the basis for seals in gas and fluid pipelines. The underlying behaviour of these elastomer at the high pressure, elevated temperatures they experience in operation is poorly understood. Consequently, the duty cycle of these materials is often deliberately limited to a few hours, and in order to prevent failure, production is stopped in order to change the seals in critical joints. The result is significant time lost due to bringing down production to change the seals as well as knock on financial costs. In order to address the fundamental nature of the elastomers at their intended operating conditions, we are studying the gas permeation behaviour of hydrogenated natural butyl rubber (HNBR) and fluorinated elastomers (FKM) at a high pressure and elevated temperature. We have developed a pressure system that permits gas permeation studies at gas pressures of up to 5000 psi and operating temperatures up to 150° C. In this paper, we will discuss the nature of the permeation behaviour at these extreme operating conditions, and how this relates to the changes in the polymer structure. We will also discuss the use of graphene-polymer thin layer coatings to modify the gas permeation behaviour of the elastomers.

  17. Density-driven structural transformations in network forming glasses: a high-pressure neutron diffraction study of GeO2 glass up to 17.5 GPa

    International Nuclear Information System (INIS)

    Salmon, Philip S; Drewitt, James W E; Whittaker, Dean A J; Zeidler, Anita; Wezka, Kamil; Bull, Craig L; Tucker, Matthew G; Wilding, Martin C; Guthrie, Malcolm; Marrocchelli, Dario

    2012-01-01

    The structure of GeO 2 glass was investigated at pressures up to 17.5(5) GPa using in situ time-of-flight neutron diffraction with a Paris-Edinburgh press employing sintered diamond anvils. A new methodology and data correction procedure were developed, enabling a reliable measurement of structure factors that are largely free from diamond Bragg peaks. Calibration curves, which are important for neutron diffraction work on disordered materials, were constructed for pressure as a function of applied load for both single and double toroid anvil geometries. The diffraction data are compared to new molecular-dynamics simulations made using transferrable interaction potentials that include dipole-polarization effects. The results, when taken together with those from other experimental methods, are consistent with four densification mechanisms. The first, at pressures up to ≃ 5 GPa, is associated with a reorganization of GeO 4 units. The second, extending over the range from ≃ 5 to 10 GPa, corresponds to a regime where GeO 4 units are replaced predominantly by GeO 5 units. In the third, as the pressure increases beyond ∼10 GPa, appreciable concentrations of GeO 6 units begin to form and there is a decrease in the rate of change of the intermediate-range order as measured by the pressure dependence of the position of the first sharp diffraction peak. In the fourth, at about 30 GPa, the transformation to a predominantly octahedral glass is achieved and further densification proceeds via compression of the Ge-O bonds. The observed changes in the measured diffraction patterns for GeO 2 occur at similar dimensionless number densities to those found for SiO 2 , indicating similar densification mechanisms for both glasses. This implies a regime from about 15 to 24 GPa where SiO 4 units are replaced predominantly by SiO 5 units, and a regime beyond ∼24 GPa where appreciable concentrations of SiO 6 units begin to form.

  18. Designing high pressure containers for research- principles and applications

    International Nuclear Information System (INIS)

    Anandkumar, V.

    1997-01-01

    The high pressure scientist looks for a well engineered pressure apparatus for high pressure experiments for 1 kbar (0.1 GPa) and above. Often, a variety of difficulties including the choice of materials, design configuration, optimum utilisation of the strength of materials used in the design, are encountered. This article is intended to help the high pressure scientist to select the design approach for pressure retaining container. The limitations imposed by the strength of available materials and engineering standards in building high pressure containers are discussed. Engineering solutions to overcome these limitations with optimal utilisation of the strength of the materials are also discussed. Novel methods to boost up the pressure retaining capacity like multilayered design and autofrettaging are compared along with their relative advantages and disadvantages. Special methods by which it is possible to attain pressures which are several times the yield strength of the materials of construction are presented. In this aspects such as the basis of the codes and their relevance in the design of high pressure equipment will also be described. Discussions are centered around the methods to tackle situations where experimental constraints dictate requirements of pressures higher than those permitted by design codes. Safety features are also discussed. (author)

  19. 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 ωJournal web page at http://dx.doi.org/10.1140/epjb/e2016-70218-0

  20. Impact of High-Temperature, High-Pressure Synthesis Conditions on the Formation of the Grain Structure and Strength Properties of Intermetallic Ni3Al

    Science.gov (United States)

    Ovcharenko, V. E.; Ivanov, K. V.; Boyangin, E. N.; Krylova, T. A.; Pshenichnikov, A. P.

    2018-01-01

    The impact of the preliminary load on 3Ni+Al powder mixture and the impact of the duration of the delay in application of compacting pressure to synthesis product under the conditions of continuous heating of the mixture up to its self-ignition on the grain size and strength properties of the synthesized Ni3Al intermetallide material have been studied. The grain structure of the intermetallide synthesized under pressure was studied by means of metallography, transmission electron microscopy and EBSD analysis, with the dependence of ultimate tensile strength on the grain size in the synthesized intermetallide having been investigated at room temperature and at temperatures up to 1000°C. It is shown that an increase in the pressure preliminarily applied to the initial mixture compact results in reduced grain size of the final intermetallide, whereas an increase in pre-compaction time makes the grain size increased. A decrease in the grain size increases the ultimate tensile strength of the intermetallide. The maximum value of the ultimate tensile strength in the observed anomalous temperature dependence of this strength exhibits a shift by 200°C toward higher temperatures, and the ultimate strength of the synthesized intermetallide at 1000°C increases roughly two-fold.

  1. Characterization of Structural and Configurational Properties of DNA by Atomic Force Microscopy.

    Science.gov (United States)

    Meroni, Alice; Lazzaro, Federico; Muzi-Falconi, Marco; Podestà, Alessandro

    2018-01-01

    We describe a method to extract quantitative information on DNA structural and configurational properties from high-resolution topographic maps recorded by atomic force microscopy (AFM). DNA molecules are deposited on mica surfaces from an aqueous solution, carefully dehydrated, and imaged in air in Tapping Mode. Upon extraction of the spatial coordinates of the DNA backbones from AFM images, several parameters characterizing DNA structure and configuration can be calculated. Here, we explain how to obtain the distribution of contour lengths, end-to-end distances, and gyration radii. This modular protocol can be also used to characterize other statistical parameters from AFM topographies.

  2. Structure and absolute configuration of Jurassic polyketide-derived spiroborate pigments obtained from microgram quantities.

    OpenAIRE

    Wolkenstein, K.; Sun , H.; Falk, H.; Griesinger, C.

    2015-01-01

    Complete structural elucidation of natural products is often challenging due to structural complexity and limited availability. This is true for present-day secondary metabolites, but even more for exceptionally preserved secondary metabolites of ancient organisms that potentially provide insights into the evolutionary history of natural products. Here, we report the full structure and absolute configuration of the borolithochromes, enigmatic boron-containing pigments from a Jurassic putative...

  3. On the equilibrium configuration of the Kittel type domain structure with Bloch walls, l80deg

    International Nuclear Information System (INIS)

    Gavrila, H.

    1975-01-01

    Using a phenomenologic method for appreciating different components of the free energy, the equilibrium configuration of the Kittel-type domain structure with Bloch walls is obtained. By improving the known methods, more accurate magnetostatic energy calculations are reported. In order to determine the equilibrium structure, the total free energy is minimized with respect to two system parameters: the Bloch wall width and the structure half-period. (author)

  4. High-pressure synthesis and single-crystal structure elucidation of the indium oxide-borate In{sub 4}O{sub 2}B{sub 2}O{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Ortner, Teresa S.; Vitzthum, Daniela; Heymann, Gunter; Huppertz, Hubert [Department of General, Inorganic and Theoretical Chemistry, Centre of Chemistry and Biomedicine (CCB), Leopold-Franzens-University Innsbruck (Austria)

    2017-12-29

    The indium oxide-borate In{sub 4}O{sub 2}B{sub 2}O{sub 7} was synthesized under high-pressure/high-temperature conditions at 12.5 GPa/1420 K using a Walker-type multianvil apparatus. Single-crystal X-ray structure elucidation showed edge-sharing OIn{sub 4} tetrahedra and B{sub 2}O{sub 7} units building up the oxide-borate. It crystallizes with Z = 8 in the monoclinic space group P2{sub 1}/n (no. 14) with a = 1016.54(3), b = 964.55(3), c = 1382.66(4) pm, and β = 109.7(1) . The compound was also characterized by powder X-ray diffraction and vibrational spectroscopy. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. High-pressure synthesis, crystal structure, and magnetic properties of KSbO3-type 5d oxides K0.84OsO3 and Bi2.93Os3O11

    Science.gov (United States)

    Yuan, Yahua; Feng, Hai L.; Shi, Youguo; Tsujimoto, Yoshihiro; Belik, Alexei A.; Matsushita, Yoshitaka; Arai, Masao; He, Jianfeng; Tanaka, Masahiko; Yamaura, Kazunari

    2014-12-01

    5d Solid-state oxides K0.84OsO3 (Os5.16+; 5d 2.84) and Bi2.93Os3O11 (Os4.40+; 5d 3.60) were synthesized under high-pressure and high-temperature conditions (6 GPa and 1500-1700 °C). Their crystal structures were determined by synchrotron x-ray diffraction and their 5d electronic properties and tunnel-like structure motifs were investigated. A KSbO3-type structure with a space group of Im-3 and Pn-3 was determined for K0.84OsO3 and Bi2.93Os3O11, respectively. The magnetic and electronic transport properties of the polycrystalline compounds were compared with those obtained theoretically. It was revealed that the 5d tunnel-like structures are paramagnetic with metallic charge conduction at temperatures above 2 K. This was similar to what was observed for structurally relevant 5d oxides, including Bi3Re3O11 (Re4.33+; 5d 2.66) and Ba2Ir3O9 (Ir4.66+; 5d 4.33). The absence of long-range magnetic order seems to be common among 5d KSbO3-like oxides, regardless of the number of 5d electrons (between 2.6 and 4.3 per 5d atom).

  6. High-pressure X-ray diffraction, Raman, and computational studies of MgCl2 up to 1 Mbar: Extensive pressure stability of the β-MgCl2 layered structure.

    Science.gov (United States)

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

    2016-08-12

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

  7. Effect of pressure on the short-range structure and speciation of carbon in alkali silicate and aluminosilicate glasses and melts at high pressure up to 8 GPa: 13C, 27Al, 17O and 29Si solid-state NMR study

    Science.gov (United States)

    Kim, Eun Jeong; Fei, Yingwei; Lee, Sung Keun

    2018-03-01

    Despite the pioneering efforts to explore the nature of carbon in carbon-bearing silicate melts under compression, experimental data for the speciation and the solubility of carbon in silicate melts above 4 GPa have not been reported. Here, we explore the speciation of carbon and pressure-induced changes in network structures of carbon-bearing silicate (Na2O-3SiO2, NS3) and sodium aluminosilicate (NaAlSi3O8, albite) glasses quenched from melts at high pressure up to 8 GPa using multi-nuclear solid-state NMR. The 27Al triple quantum (3Q) MAS NMR spectra for carbon-bearing albite melts revealed the pressure-induced increase in the topological disorder around 4 coordinated Al ([4]Al) without forming [5,6]Al. These structural changes are similar to those in volatile-free albite melts at high pressure, indicating that the addition of CO2 in silicate melts may not induce any additional increase in the topological disorder around Al at high pressure. 13C MAS NMR spectra for carbon-bearing albite melts show multiple carbonate species, including [4]Si(CO3)[4]Si, [4]Si(CO3)[4]Al, [4]Al(CO3)[4]Al, and free CO32-. The fraction of [4]Si(CO3)[4]Al increases with increasing pressure, while those of other bridging carbonate species decrease, indicating that the addition of CO2 may enhance mixing of Si and Al at high pressure. A noticeable change is not observed for 29Si NMR spectra for the carbon-bearing albite glasses with varying pressure at 1.5-6 GPa. These NMR results confirm that the densification mechanisms established for fluid-free, polymerized aluminosilicate melts can be applied to the carbon-bearing albite melts at high pressure. In contrast, the 29Si MAS NMR spectra for partially depolymerized, carbon-bearing NS3 glasses show that the fraction of [5,6]Si increases with increasing pressure at the expense of Q3 species ([4]Si species with one non-bridging oxygen as the nearest neighbor). The pressure-induced increase in topological disorder around Si is evident from an

  8. Blue emitting organic semiconductors under high pressure

    DEFF Research Database (Denmark)

    Knaapila, Matti; Guha, Suchismita

    2016-01-01

    This review describes essential optical and emerging structural experiments that use high GPa range hydrostatic pressure to probe physical phenomena in blue-emitting organic semiconductors including π-conjugated polyfluorene and related compounds. The work emphasizes molecular structure and inter......This review describes essential optical and emerging structural experiments that use high GPa range hydrostatic pressure to probe physical phenomena in blue-emitting organic semiconductors including π-conjugated polyfluorene and related compounds. The work emphasizes molecular structure...... and intermolecular self-organization that typically determine transport and optical emission in π-conjugated oligomers and polymers. In this context, hydrostatic pressure through diamond anvil cells has proven to be an elegant tool to control structure and interactions without chemical intervention. This has been...... and intermolecular interactions on optical excitations, electron–phonon interaction, and changes in backbone conformations. This picture is connected to the optical high pressure studies of other π-conjugated systems and emerging x-ray scattering experiments from polyfluorenes which provides a structure-property map...

  9. SrWO4 at high pressures

    International Nuclear Information System (INIS)

    Grzechnik, A.; Crichton, W.A.; Hanfland, M.

    2005-01-01

    Room-temperature high-pressure behaviour of SrWO 4 scheelite (I4 1 /a, Z=4) has been studied to 20.7 GPa in a diamond anvil cell using synchrotron angle-dispersive X-ray powder diffraction. Above 10 GPa, it transforms to the fergusonite structure (I2/a, Z=4). Both scheelite and fergusonite types are ordered superstructures of fluorite (Fm anti 3m, Z=4). There is no significant volume collapse at the scheelite-fergusonite phase transition. However, the compression data including both phases of strontium tungstate cannot be fitted by a common Birch-Murnaghan equation of state. An onset of decomposition into component oxides occurs at about 15 GPa. The pressure-induced transformations are irreversible. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  10. High-pressure synthesis and crystal structures of the strontium oxogallates Sr{sub 2}Ga{sub 2}O{sub 5} and Sr{sub 5}Ga{sub 6}O{sub 14}

    Energy Technology Data Exchange (ETDEWEB)

    Kahlenberg, Volker, E-mail: volker.kahlenberg@uibk.ac.at [Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck A-6020 (Austria); Goettgens, Valerie; Mair, Philipp; Schmidmair, Daniela [Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck A-6020 (Austria)

    2015-08-15

    High-pressure synthesis experiments in a piston–cylinder apparatus at 1.5 GPa/3.0 GPa and 1000 °C resulted in the formation of single-crystals of Sr{sub 2}Ga{sub 2}O{sub 5} and Sr{sub 5}Ga{sub 6}O{sub 14}, respectively. The structures of both compounds have been solved from single-crystal diffraction data sets using direct methods. The first compound is orthorhombic with space group type Pbca (a=10.0021(4) Å, b=9.601(4) Å, c=10.6700(4) Å, V=1024.6(4) Å{sup 3}, M{sub r}=394.68 u, Z=8, D{sub x}=5.12 g/cm{sup 3}) and belongs to the group of single layer gallates. Individual sheets are parallel to (0 0 1) and can be built from the condensation of unbranched vierer single chains running along [0 1 0]. The layers are characterized by the presence of four- and strongly elliptical eight-membered rings of corner connected tetrahedra in UUDD and UUUUDDDD conformation. Strontium atoms are sandwiched between the tetrahedral layers for charge compensation and are coordinated by six and seven oxygen ligands, respectively. Sr{sub 2}Ga{sub 2}O{sub 5} is isotypic with several other double sulfides and selenides. To the best of our knowledge, it is the first example of an oxide with this structure type. From a structural point of view, Sr{sub 5}Ga{sub 6}O{sub 14} is a phyllogallate as well. The crystal structure adopts the monoclinic space group P2{sub 1}/c (a=8.1426(3) Å, b=8.1803(3) Å, c=10.8755(4) Å, β=91.970(4)° V=723.98(5) Å{sup 3}, M{sub r}=1080.42 u, Z=2, D{sub x}=4.96 g/cm{sup 3}). Individual sheets extend along (0 0 1). Basic building units are unbranched dreier single chains parallel to [1 0 0]. The layers contain tertiary (Q{sup 3}) und quaternary (Q{sup 4}) connected [GaO{sub 4}]-tetrahedra in the ratio 2:1 resulting in a Ga:O ratio of 3:7 and the formation of exclusively five-membered rings. Linkage between adjacent tetrahedral sheets is provided by three symmetrically independent strontium ions which are surrounded by six to eight oxygen atoms. The layers

  11. Lee-side flow structures of very low aspect ratio cruciform wing–body configurations

    CSIR Research Space (South Africa)

    Tuling, S

    2013-12-01

    Full Text Available A numerical and experimental investigation was performed to study the dominant flow structures in the lee side of a cruciform wing–body configuration at supersonic speeds in the + orientation. The wings or strakes are of very low aspect ratio...

  12. Ignition during hydrogen release from high pressure into the atmosphere

    Science.gov (United States)

    Oleszczak, P.; Wolanski, P.

    2010-12-01

    The first investigations concerned with a problem of hydrogen jet ignition, during outflow from a high-pressure vessel were carried out nearly 40 years ago by Wolanski and Wojcicki. The research resulted from a dramatic accident in the Chorzow Chemical Plant Azoty, where the explosion of a synthesis gas made up of a mixture composed of three moles of hydrogen per mole of nitrogen, at 300°C and 30 MPa killed four people. Initial investigation had excluded potential external ignition sources and the main aim of the research was to determine the cause of ignition. Hydrogen is currently considered as a potential fuel for various vehicles such as cars, trucks, buses, etc. Crucial safety issues are of potential concern, associated with the storage of hydrogen at a very high pressure. Indeed, the evidence obtained nearly 40 years ago shows that sudden rupture of a high-pressure hydrogen storage tank or other component can result in ignition and potentially explosion. The aim of the present research is identification of the conditions under which hydrogen ignition occurs as a result of compression and heating of the air by the shock wave generated by discharge of high-pressure hydrogen. Experiments have been conducted using a facility constructed in the Combustion Laboratory of the Institute of Heat Engineering, Warsaw University of Technology. Tests under various configurations have been performed to determine critical conditions for occurrence of high-pressure hydrogen ignition. The results show that a critical pressure exists, leading to ignition, which depends mainly on the geometric configuration of the outflow system, such as tube diameter, and on the presence of obstacles.

  13. High pressure stability of the monosilicides of cobalt and the platinum group elements

    International Nuclear Information System (INIS)

    Hernandez, J.A.; Vočadlo, L.; Wood, I.G.

    2015-01-01

    Highlights: • We model the high-pressure phases of cobalt- and platinum-group-monosilicides. • CoSi, RuSi, OsSi transform with pressure from the ε-FeSi to the CsCl structure. • RhSi and IrSi transform with pressure from the MnP structure to the ε-FeSi structure. • PdSi and PtSi transform with pressure from the MnP structure to the CuTi structure. - Abstract: The high pressure stability of CoSi, RuSi, RhSi, PdSi, OsSi, IrSi and PtSi was investigated by static first-principles calculations up to 300 GPa at 0 K. As found experimentally, at atmospheric pressure, CoSi, RuSi and OsSi were found to adopt the cubic ε-FeSi structure (P2 1 3) whereas RhSi, PdSi, IrSi and PtSi were found to adopt the orthorhombic MnP (Pnma) structure. At high pressure, CoSi, RuSi and OsSi show a phase transition to the CsCl structure (Pm3 ¯ m) structure at 270 GPa, 7 GPa and 6 GPa respectively. RhSi and IrSi were found to transform to an ε-FeSi structure at 10 GPa and 25 GPa. For PdSi and PtSi, a transformation from the MnP structure to the tetragonal CuTi structure (P4/nmm) occurs at 13 GPa and 20 GPa. The pressure dependence of the electronic density of states reveals that RuSi and OsSi are semiconductors in the ε-FeSi structure and become metallic in the CsCl structure. RhSi and IrSi are metals in the MnP structure and become semimetals in their high pressure ε-FeSi form. CoSi in the ε-FeSi configuration is a semimetal. PdSi and PtSi remain metallic throughout up to 300 GPa

  14. Revisiting the configuration of small satellites structures in the framework of 3D Additive Manufacturing

    Science.gov (United States)

    Gaudenzi, P.; Atek, S.; Cardini, V.; Eugeni, M.; Graterol Nisi, G.; Lampani, L.; Pasquali, M.; Pollice, L.

    2018-05-01

    In this paper the AM-induced evolution of the design process for small satellites is investigated, leading to the identification of optimal design strategies and the definition of a new MAIT concept. A review of the open literature is presented and some introductory concepts are exposed to highlight the effect of the introduction of AM technologies in the development of new satellites systems. In particular, an innovative structural configuration for the CubeSat class of satellites is proposed, with the ultimate goal of minimizing system complexity via parts reduction and the integration of subsystems through an innovative assembly configuration, as an example to be considered for larger satellites.

  15. High pressure phase transitions in Europous oxide

    International Nuclear Information System (INIS)

    Kremser, D.T.

    1982-01-01

    The pressure-volume relationship for EuO was investigated to 630 kilobars at room temperature with a diamond-anvil, high-pressure cell. Volumes were determined by x-ray diffraction; pressures were determined by the ruby R 1 fluorescence method. The preferred interpretation involves normal compression behavior for EuO, initially in the B1 (NaCl-type) structure, to about 280 kilobars. Between approx. =280 and approx. =350 kilobars a region of anomalous compressibility in which the volume drops continuously by approximately 2% is observed. A second-order electronic transition is proposed with the 6s band overlapping with the 4f levels, thereby reducing the volume of EuO without changing the structure. This is not a semiconductor-to-metal transition. In reflected light, this transition is correlated with a subtle and continuous change in color from brown-black to a light brown. The collapsed B1 phase (postelectronic transition) is stable between approx. =350 and approx. =400 kilobars. At about 400 kilobars the collapsed B1 structure transforms to the B2 (CsCl-type) structure, with a zero pressure-volume change of approximately 12 +/- 1.5%

  16. Solids, liquids, and gases under high pressure

    Science.gov (United States)

    Mao, Ho-Kwang; Chen, Xiao-Jia; Ding, Yang; Li, Bing; Wang, Lin

    2018-01-01

    Pressure has long been recognized as a fundamental thermodynamic variable but its application was previously limited by the available pressure vessels and probes. The development of megabar diamond anvil cells and a battery of associated in-laboratory and synchrotron techniques at the turn of the century have opened a vast new window of opportunities. With the addition of the pressure dimension, we are facing a new world with an order of magnitude more materials to be discovered than all that have been explored at ambient pressure. Pressure drastically and categorically alters all elastic, electronic, magnetic, structural, and chemical properties, and pushes materials across conventional barriers between insulators and superconductors, amorphous and crystalline solids, ionic and covalent compounds, vigorously reactive and inert chemicals, etc. In the process, it reveals surprising high-pressure physics and chemistry and creates novel materials. This review describes the principles and methodology used to reach ultrahigh static pressure: the in situ probes, the physical phenomena to be investigated, the long-pursued goals, the surprising discoveries, and the vast potential opportunities. Exciting examples include the quest for metallic hydrogen, the record-breaking superconducting temperature of 203 K in HnS , the complication of "free-electron gas" alkali metals, the magnetic collapse in 3 d transition elements, the pressure-induced superconductivity from topological insulators, the novel stoichiometry in simple compounds, the interaction of nanoscience, the accomplishment of 750 GPa pressure, etc. These highlights are the integral results of technological achievements, specific measurements, and theoretical advancement; therefore, the same highlights will appear in different sections corresponding to these different aspects. Overall, this review demonstrates that high-pressure research is a new dimension in condensed-matter physics.

  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. Structural characterization of Mg{sub 3}MnH{sub {approx}}{sub 6}--a new high-pressure phase synthesized in a multi-anvil cell at 6 GPa

    Energy Technology Data Exchange (ETDEWEB)

    Blomqvist, Helen; Roennebro, Ewa; Kyoi, Daisuke; Sakai, Tetsuo; Noreus, Dag

    2003-08-25

    With modern X-ray diffraction refinement methods it was shown to be possible to identify a new Mg{sub 3}MnH{sub {approx}}{sub 6} phase from a minute sample volume in spite of poor crystallinity and coexisting impurity phases. The new hydride was synthesized at 6 GPa in a high-pressure multi-anvil cell at 873 K. A monoclinic unit cell was found with a=8.827(2), b=4.657(2), c=4.676(2) A and {beta}=105.74(2) deg., space group P2{sub 1}/m (no. 11), Z=2, V=184.99 A{sup 3}. Manganese is surrounded by a distorted cube of magnesium with average Mn-Mg distances of 2.78(2) A. The cubes share edges in the b and c directions of the unit cell but are separated by a distance of {approx}3.6 A along a, forming a layered structure. The hydrogen positions were not possible to determine, as only a small sample amount could be prepared. If the metal atom structure of the title compound is compared to the already known Mg{sub 3}MnH{sub 7} it can be concluded that Mg{sub 3}MnH{sub {approx}}{sub 6} also consists of manganese hydrido complexes counterbalanced by magnesium ions, but with a different alignment of the magnesium cubes.

  19. Diamonds: powerful tools for high-pressure physics

    International Nuclear Information System (INIS)

    Anon.

    1983-01-01

    Diamond-anvil high-pressure studies have progressed to the point where they complement shock-wave studies. Because they operate at static high pressure, they permit time-consuming procedures, such as x-ray diffraction measurements for determining crystal structure. The sample material is completely recoverable and the method is adaptable to minute advantage when dealing with rare or hazardous materials. One of our goals in investigating the high-pressure behavior of iridium was to test the theoretical prediction that iridium would exhibit a phase transformation from the face-centered cubic crystal structure at about 9 GPa. Our finding that no such transformation takes place even at pressures up to 30 GPa will need to be taken into account by physicsts working to improve solid-state theory

  20. High-pressure phase transition in Ho2O3

    International Nuclear Information System (INIS)

    Lonappan, Dayana; Shekar, N.V. Chandra; Ravindran, T.R.; Sahu, P. Ch.

    2010-01-01

    High-pressure X-ray diffraction and Raman studies on holmium sesquioxide (Ho 2 O 3 ) have been carried out up to a pressure of ∼17 GPa in a diamond-anvil cell at room temperature. Holmium oxide, which has a cubic or bixbyite structure under ambient conditions, undergoes an irreversible structural phase transition at around 9.5 GPa. The high-pressure phase has been identified to be low symmetry monoclinic type. The two phases coexist to up to about 16 GPa, above which the parent phase disappears. The high-pressure laser-Raman studies have revealed that the prominent Raman band ∼370 cm -1 disappears around the similar transition pressure. The bulk modulus of the parent phase is reported.

  1. Decomposition of silicon carbide at high pressures and temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Daviau, Kierstin; Lee, Kanani K. M.

    2017-11-01

    We measure the onset of decomposition of silicon carbide, SiC, to silicon and carbon (e.g., diamond) at high pressures and high temperatures in a laser-heated diamond-anvil cell. We identify decomposition through x-ray diffraction and multiwavelength imaging radiometry coupled with electron microscopy analyses on quenched samples. We find that B3 SiC (also known as 3C or zinc blende SiC) decomposes at high pressures and high temperatures, following a phase boundary with a negative slope. The high-pressure decomposition temperatures measured are considerably lower than those at ambient, with our measurements indicating that SiC begins to decompose at ~ 2000 K at 60 GPa as compared to ~ 2800 K at ambient pressure. Once B3 SiC transitions to the high-pressure B1 (rocksalt) structure, we no longer observe decomposition, despite heating to temperatures in excess of ~ 3200 K. The temperature of decomposition and the nature of the decomposition phase boundary appear to be strongly influenced by the pressure-induced phase transitions to higher-density structures in SiC, silicon, and carbon. The decomposition of SiC at high pressure and temperature has implications for the stability of naturally forming moissanite on Earth and in carbon-rich exoplanets.

  2. Chromophore Structure of Photochromic Fluorescent Protein Dronpa: Acid-Base Equilibrium of Two Cis Configurations.

    Science.gov (United States)

    Higashino, Asuka; Mizuno, Misao; Mizutani, Yasuhisa

    2016-04-07

    Dronpa is a novel photochromic fluorescent protein that exhibits fast response to light. The present article is the first report of the resonance and preresonance Raman spectra of Dronpa. We used the intensity and frequency of Raman bands to determine the structure of the Dronpa chromophore in two thermally stable photochromic states. The acid-base equilibrium in one photochromic state was observed by spectroscopic pH titration. The Raman spectra revealed that the chromophore in this state shows a protonation/deprotonation transition with a pKa of 5.2 ± 0.3 and maintains the cis configuration. The observed resonance Raman bands showed that the other photochromic state of the chromophore is in a trans configuration. The results demonstrate that Raman bands selectively enhanced for the chromophore yield valuable information on the molecular structure of the chromophore in photochromic fluorescent proteins after careful elimination of the fluorescence background.

  3. Subnanosecond breakdown in high-pressure gases

    Science.gov (United States)

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

    2018-01-01

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

  4. Optimal sensor configuration for flexible structures with multi-dimensional mode shapes

    International Nuclear Information System (INIS)

    Chang, Minwoo; Pakzad, Shamim N

    2015-01-01

    A framework for deciding the optimal sensor configuration is implemented for civil structures with multi-dimensional mode shapes, which enhances the applicability of structural health monitoring for existing structures. Optimal sensor placement (OSP) algorithms are used to determine the best sensor configuration for structures with a priori knowledge of modal information. The signal strength at each node is evaluated by effective independence and modified variance methods. Euclidean norm of signal strength indices associated with each node is used to expand OSP applicability into flexible structures. The number of sensors for each method is determined using the threshold for modal assurance criterion (MAC) between estimated (from a set of observations) and target mode shapes. Kriging is utilized to infer the modal estimates for unobserved locations with a weighted sum of known neighbors. A Kriging model can be expressed as a sum of linear regression and random error which is assumed as the realization of a stochastic process. This study presents the effects of Kriging parameters for the accurate estimation of mode shapes and the minimum number of sensors. The feasible ranges to satisfy MAC criteria are investigated and used to suggest the adequate searching bounds for associated parameters. The finite element model of a tall building is used to demonstrate the application of optimal sensor configuration. The dynamic modes of flexible structure at centroid are appropriately interpreted into the outermost sensor locations when OSP methods are implemented. Kriging is successfully used to interpolate the mode shapes from a set of sensors and to monitor structures associated with multi-dimensional mode shapes. (paper)

  5. Application of High Pressure in Food Processing

    Directory of Open Access Journals (Sweden)

    Herceg, Z.

    2011-01-01

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

  6. Term structure of 4d-electron configurations and calculated spectrum in Sn-isonuclear sequence

    International Nuclear Information System (INIS)

    Al-Rabban, Moza M.

    2006-01-01

    Theoretical calculations of term structure are carried out for the ground configurations 4d w , of atomic ions in the Sn isonuclear sequence. Atomic computations are performed to give a detailed account of the transitions in Sn +6 to Sn +13 ions. The spectrum is calculated for the most important excited configurations 4p 5 4d n+1 , 4d n-1 4f 1 , and 4d n-1 5p 1 with respect to the ground configuration 4d n , with n=8-1, respectively. The importance of 4p-4d, 4d-4f, and 4d-5p transitions is stressed, as well as the need for the configuration-interaction CI treatment of the Δn=0 transitions. In the region of importance for extreme ultraviolet (EUV) lithography around 13.4nm, the strongest lines were expected to be 4d n -4p 5 4d n+1 and 4d n -4d n-1 4f 1

  7. High-Pressure Synthesis, Structure, and Magnetic Properties of Ge-Substituted Filled Skutterudite Compounds; LnxCo4Sb12−yGey, Ln = La, Ce, Pr, and Nd

    Directory of Open Access Journals (Sweden)

    Hiroshi Fukuoka

    2017-12-01

    Full Text Available A series of new Ge-substituted skutterudite compounds with the general composition of LnxCo4Sb12−yGey, where Ln = La, Ce, Pr, and Nd, is prepared by high-pressure and high-temperature reactions at 7 GPa and 800 °C. They have a cubic unit cell and the lattice constant for each compound is 8.9504 (3, 8.94481 (6, 8.9458 (3, and 8.9509 (4 Å for the La, Ce, Pr, and Nd derivatives, respectively. Their chemical compositions, determined by electron prove microanalysis, are La0.57Co4Sb10.1Ge2.38, Ce0.99Co4Sb9.65Ge2.51, Pr0.97Co4Sb9.52Ge2.61, and Nd0.87Co4Sb9.94Ge2.28. Their structural parameters are refined by Rietveld analysis. The guest atom size does not affect the unit cell volume. The Co–Sb/Ge distance mainly determines the unit cell size as well as the size of guest atom site. The valence state of lanthanide ions is 3+.

  8. Study of advanced composite structural design concepts for an arrow wing supersonic cruise configuration, task 3

    Science.gov (United States)

    1978-01-01

    A structural design study was conducted to assess the relative merits of structural concepts using advanced composite materials for an advanced supersonic aircraft cruising at Mach 2.7. The configuration and structural arrangement developed during Task I and II of the study, was used as the baseline configuration. Allowable stresses and strains were established for boron and advanced graphite fibers based on projected fiber properties available in the next decade. Structural concepts were designed and analyzed using graphite polyimide and boron polyimide, applied to stiffened panels and conventional sandwich panels. The conventional sandwich panels were selected as the structural concept to be used on the wing structure. The upper and lower surface panels of the Task I arrow wing were redesigned using high-strength graphite polyimide sandwich panels over the titanium spars and ribs. The ATLAS computer system was used as the basis for stress analysis and resizing the surface panels using the loads from the Task II study, without adjustment for change in aeroelastic deformation. The flutter analysis indicated a decrease in the flutter speed compared to the baseline titanium wing design. The flutter analysis indicated a decrease in the flutter speed compared to the baseline titanium wing design. The flutter speed was increased to that of the titanium wing, with a weight penalty less than that of the metallic airplane.

  9. Modeling High Pressure Micro Hollow Cathode Discharges

    National Research Council Canada - National Science Library

    Boeuf, Jean-Pierre; Pitchford, Leanne

    2004-01-01

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

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

    Data.gov (United States)

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

  11. Modification of enzymes by use of high-pressure homogenization.

    Science.gov (United States)

    Dos Santos Aguilar, Jessika Gonçalves; Cristianini, Marcelo; Sato, Helia Harumi

    2018-07-01

    High-pressure is an emerging and relatively new technology that can modify various molecules. High-pressure homogenization (HPH) has been used in several studies on protein modification, especially in enzymes used or found in food, from animal, plant or microbial resources. According to the literature, the enzymatic activity can be modulated under pressure causing inactivation, stabilization or activation of the enzymes, which, depending on the point of view could be very useful. Homogenization can generate changes in the structure of the enzyme modifying various chemical bonds (mainly weak bonds) causing different denaturation levels and, consequently, affecting the catalytic activity. This review aims to describe the various alterations due to HPH treatment in enzymes, to show the influence of high-pressure on proteins and to report the HPH effects on the enzymatic activity of different enzymes employed in the food industry and research. Copyright © 2018 Elsevier Ltd. All rights reserved.

  12. Transformations in refractory compounds, caused by high pressures and temperatures

    International Nuclear Information System (INIS)

    Zajnulin, Yu.G.; Alyamovskij, S.I.; Shvejkin, G.P.

    1979-01-01

    Considered is the effect of high pressures and temperatures on structural features of refractory carbides, nitrides and monooxides of transition metals. The results are discussed on the basis of one component of the theory on daltonides and bertollides by N.S. Kurnakov - the theory of imaginary compounds, developed by G.B. Bokij. Several new ideas, resulting from this consideration, are formulated, It is shown that at high pressures and temperatures it is possible to obtain new electron modifications of compounds and to expand sufficiently the region of the existance of variable composition phases. The concept on imaginary compounds is shown to be true. A supposition is made on realization of numerous imaginary compounds at high pressures and temperatures. Other ways of production of imaginary compounds are recommended

  13. 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 (nanoparticles of different grain size.

  14. High-pressure physical properties of magnesium silicate post ...

    Indian Academy of Sciences (India)

    MgSiO3) post-perovskite at high pressure are investigated with quasi-harmonic Debye model and ab initio method based on the density functional theory (DFT). The calculated structural parameters of MgSiO3 post-perovskite are consistent with the ...

  15. 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 new...

  16. High pressure phases of terbium: Possibility of a thcp phase

    International Nuclear Information System (INIS)

    Staun Olsen, J.; Steenstrup, S.; Gerward, L.

    1985-01-01

    High pressure phases of trivalent Tb studied by energy dispersive X-ray diffraction with synchrotron radiation exhibits the closed packed sequence (hcp -> Sm -> dhcp -> fcc) typical of the trivalent rare earth metals. Furthermore, a phase consistent with a triple hexagonal closed packed (thcp) structure was observed in a narrow pressure range around 30 GPa. (orig.)

  17. High pressure effects on fruits and vegetables

    OpenAIRE

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

    2016-01-01

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

  18. Reliability Equivalence to Symmetrical UHVDC Transmission Systems Considering Redundant Structure Configuration

    Directory of Open Access Journals (Sweden)

    Xing Jiang

    2018-03-01

    Full Text Available In recent years, the ultra-high voltage direct current (UHVDC transmission system has been developed rapidly for its significant long-distance, high-capacity and low-loss properties. Equipment failures and overall outages of the UHVDC system have increasingly vital influence on the power supply of the receiving end grid. To improve the reliability level of UHVDC systems, a quantitative selection and configuration approach of redundant structures is proposed in this paper, which is based on multi-state reliability equivalence. Specifically, considering the symmetry characteristic of an UHVDC system, a state space model is established as a monopole rather than a bipole, which effectively reduces the state space dimensions to be considered by deducing the reliability merging operator of two poles. Considering the standby effect of AC filters and the recovery effect of converter units, the number of available converter units and corresponding probability are expressed with in universal generating function (UGF form. Then, a sensitivity analysis is performed to quantify the impact of component reliability parameters on system reliability and determine the most specific devices that should be configured in the redundant structure. Finally, a cost-benefit analysis is utilized to help determine the optimal scheme of redundant devices. Case studies are conducted to demonstrate the effectiveness and accuracy of the proposed method. Based on the numerical results, configuring a set of redundant transformers is indicated to be of the greatest significance to improve the reliability level of UHVDC transmission systems.

  19. Local density of states and order parameter configurations in layered ferromagnet-superconductor structures

    Energy Technology Data Exchange (ETDEWEB)

    Halterman, Klaus [Physics and Computational Sciences, Research and Engineering Sciences Department, Naval Air Warfare Center, China Lake, CA 93555 (United States)]. E-mail: klaus.halterman@navy.mil; Valls, Oriol T. [School of Physics and Astronomy and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455 (United States)]. E-mail: otvalls@umn.edu

    2005-04-01

    We analyze the local density of states (LDOS) of heterostructures consisting of alternating ferromagnet, F, and superconductor, S, layers. We consider structures of the SFS and SFSFSFS type, with thin nanometer scale F and S layers, within the ballistic regime. The spin-splitting effects of the ferromagnet and the mutual coupling between the S regions, yield several nontrivial stable and metastable pair amplitude configurations, and we find that the details of the spatial behavior of the pair amplitude govern the calculated electronic spectra. These are reflected in discernible signatures of the LDOS. The roles that the magnetic exchange energy, interface scattering strength, and the Fermi wavevector mismatch each have on the LDOS for the different allowed junction configurations, are systematically investigated.

  20. Local density of states and order parameter configurations in layered ferromagnet-superconductor structures

    International Nuclear Information System (INIS)

    Halterman, Klaus; Valls, Oriol T.

    2005-01-01

    We analyze the local density of states (LDOS) of heterostructures consisting of alternating ferromagnet, F, and superconductor, S, layers. We consider structures of the SFS and SFSFSFS type, with thin nanometer scale F and S layers, within the ballistic regime. The spin-splitting effects of the ferromagnet and the mutual coupling between the S regions, yield several nontrivial stable and metastable pair amplitude configurations, and we find that the details of the spatial behavior of the pair amplitude govern the calculated electronic spectra. These are reflected in discernible signatures of the LDOS. The roles that the magnetic exchange energy, interface scattering strength, and the Fermi wavevector mismatch each have on the LDOS for the different allowed junction configurations, are systematically investigated

  1. Optimal sensor configuration for complex systems with application to signal detection in structures

    DEFF Research Database (Denmark)

    Sadegh, Payman; Spall, J. C.

    2000-01-01

    sensor outputs. Secondly, we describe an efficient and practical algorithm to achieve the optimization goals, based on simultaneous perturbation stochastic approximation (SPSA). SPSA avoids the need for detailed modeling of the sensor response by simply relying on observed responses as obtained......The paper considers the problem of sensor configuration for complex systems. The contribution of the paper is twofold. Firstly, we define an appropriate criterion that is based on maximizing overall sensor responses while minimizing redundant information as measured by correlations between multiple...... by limited experimentation with test sensor configurations. We illustrate the application of the approach to optimal placement of acoustic sensors for signal detection in structures. This includes both a computer simulation study for an aluminum plate, and real experimentations on a steel I-beam....

  2. Vortex configuration and vortex-vortex interaction in nano-structured superconductors

    International Nuclear Information System (INIS)

    Kato, Masaru; Niwa, Yuhei; Suematsu, Hisataka; Ishida, Takekazu

    2012-01-01

    We study the vortex structures and quasi-particle structures in nano-structured superconductors. We used the Bogoliubov-de Gennes equation and the finite element method and obtained stable magnetic flux structures and the quasi-particle states. We found the vortex configurations are affected by the interference of the quasi-particle bound states around the vortices. In order to clarify the interference between the quasi-particle wave-functions around two vortices we have developed a numerical method using the elliptic coordinates and the Mathieu functions. We apply this method to two singly quantized vortex state in a conventional s-wave superconductor and a pair of half-quantum vortices in a chiral p-wave superconductor.

  3. Structure and Absolute Configuration of Ginkgolide B Characterized by IR- and VCD Spectroscopy

    DEFF Research Database (Denmark)

    Andersen, Niels Højmark; Christensen, N.J.; Lassen, Peter Rygaard

    2010-01-01

    Experimental and calculated (B3LYP/6-31G(d)) vibrational Circular dichroism (VCD) and IR spectra are compared, illustrating that the structure and absolute configuration of ginkgolide B (GB) may be characterized directly in solution. A conformational search for GB using MacroModel and subsequent...... DFT optimizations (B3LYP/6-31G(d)) provides a structure for the lowest energy conformer which agrees well with the structure determined by X-ray diffraction. In addition, a conformer at all energy of 7 kJ mol(-1) (B3LYP/6-311+G(2d,2p)) with respect to the lowest energy conformer is predicted...

  4. Structure and Absolute Configuration of Jurassic Polyketide-Derived Spiroborate Pigments Obtained from Microgram Quantities.

    Science.gov (United States)

    Wolkenstein, Klaus; Sun, Han; Falk, Heinz; Griesinger, Christian

    2015-10-28

    Complete structural elucidation of natural products is often challenging due to structural complexity and limited availability. This is true for present-day secondary metabolites, but even more for exceptionally preserved secondary metabolites of ancient organisms that potentially provide insights into the evolutionary history of natural products. Here, we report the full structure and absolute configuration of the borolithochromes, enigmatic boron-containing pigments from a Jurassic putative red alga, from samples of less than 50 μg using microcryoprobe NMR, circular dichroism spectroscopy, and density functional theory calculations and reveal their polyketide origin. The pigments are identified as spiroborates with two pentacyclic sec-butyl-trihydroxy-methyl-benzo[gh]tetraphen-one ligands and less-substituted derivatives. The configuration of the sec-butyl group is found to be (S). Because the exceptional benzo[gh]tetraphene scaffold is otherwise only observed in the recently discovered polyketide clostrubin from a present-day Clostridium bacterium, the Jurassic borolithochromes now can be unambiguously linked to the modern polyketide, providing evidence that the fossil pigments are almost originally preserved secondary metabolites and suggesting that the pigments in fact may have been produced by an ancient bacterium. The borolithochromes differ fundamentally from previously described boronated polyketides and represent the first boronated aromatic polyketides found so far. Our results demonstrate the potential of microcryoprobe NMR in the analysis of previously little-explored secondary metabolites from ancient organisms and reveal the evolutionary significance of clostrubin-type polyketides.

  5. Issues on the Development and Application of Computer Tools to Support Product Structuring and Configuring

    DEFF Research Database (Denmark)

    Hansen, Claus Thorp; Riitahuhta, A.

    2001-01-01

    The aim of this article is to make a balance on the results and challenges in the efforts to develop computer tools to support product structuring and configuring in product development projects. The balance will be made in two dimensions, a design science and an industrial dimension. The design ...... that there are large positive effects to be gained for industrial companies by conscious implementing computer tools based on the results of design science. The positive effects will be measured by e.g. predictable product quality, reduced lead time, and reuse of design solutions....

  6. The Structural Configurations of Alcohol in Denmark: Policy, Culture, and Industry

    DEFF Research Database (Denmark)

    Demant, Jakob; Krarup, Troels Magelund

    2013-01-01

    This article analyzes recent developments in Danish alcohol policy, culture, and industry. It reveals cross-sector dynamics and complexities often downplayed in existing literature. It traces how a stable “structural configuration” emerged in the 1960s-1980s between the three domains based...... on liberalization. However, in the 1990s, a particular adolescent alcohol culture of intoxication had emerged, raising public awareness and call for policy intervention. Contrary to what may have been expected, this rupture did not mean a break with the liberal alcohol configuration in policy, culture, and industry...

  7. The structural configurations of alcohol in Denmark: Policy, culture, and industry

    DEFF Research Database (Denmark)

    Demant, Jakob Johan; Krarup, Troels

    2013-01-01

    , based on liberalization. A particular adolescent alcohol culture of intoxication, however, emerged in the 1990s, raising public awareness and calls for policy intervention. Contrary to what may have been expected, this did not represent a break with the liberal alcohol configuration in policy, culture......This article analyzes recent developments in Danish alcohol policy, culture, and industry. It reveals cross-sector dynamics and complexities that are often downplayed in existing literature. It traces how a stable “structural configuration” emerged in the 1960s-1980s between the three domains...

  8. High pressure phase transition in Pr-monopnictides

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-06-24

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

  9. Phase transition of La- chalcogenides under high pressure

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-04-24

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

  10. On high-pressure melting of tantalum

    Science.gov (United States)

    Luo, Sheng-Nian; Swift, Damian C.

    2007-01-01

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

  11. Structural and magnetic phase transitions in Pr.sub.0.15./sub.Sr.sub.0.85./sub.MnO.sub.3./sub. at high pressure

    Czech Academy of Sciences Publication Activity Database

    Kozlenko, D. P.; Dang, N.T.; Jirák, Zdeněk; Kichanov, S.E.; Lukin, E.V.; Savenko, B. N.; Dubrovinsky, L.S.; Lathe, C.; Martin, C.

    2010-01-01

    Roč. 77, č. 3 (2010), s. 407-411 ISSN 1434-6028 Institutional research plan: CEZ:AV0Z10100521 Keywords : high pressure * magnetic phase transitions Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.575, year: 2010

  12. Study of magnetic, structural and magnetocaloric properties of La.sub.0.6./sub.Pr.sub.0.4./sub.Mn.sub.2./sub.Si.sub.2./sub. under high pressures and magnetic field

    Czech Academy of Sciences Publication Activity Database

    Kaštil, Jiří; Arnold, Zdeněk; Isnard, O.; Skourski, Y.; Kamarád, Jiří; Itié, J.P.

    2017-01-01

    Roč. 424, Feb (2017), s. 416-420 ISSN 0304-8853 R&D Projects: GA ČR GA15-03777S Institutional support: RVO:68378271 Keywords : magnetization * compressibility * magnetocaloric effect * high pressure Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 2.630, year: 2016

  13. 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.

  14. High pressure freon decontamination of remote equipment

    International Nuclear Information System (INIS)

    Wilson, C.E.

    1987-01-01

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

  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 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.

  17. High pressure water jet mining machine

    Science.gov (United States)

    Barker, Clark R.

    1981-05-05

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

  18. Influence of changes in the valence electronic configuration on the structure of L-X-ray spectra of molybdenum

    International Nuclear Information System (INIS)

    Polasik, M; Koziol, K; Slabkowska, K; Czarnota, M; Pajek, M

    2009-01-01

    Extensive multiconfiguration Dirac-Fock (MCDF) calculations with the inclusion of the transverse (Breit) interaction and QED corrections have been carried out on molybdenum to explain the dependence of the structure of Lα 1,2 and Lβ 1 lines on the changes in configurations of the valence electrons belonging to two different configuration types: three open-shell 4d 6-r 5s r (r = 2,1,0) configurations and one closed-shell 4d 4 3/2 5s 2 configuration. It has been found that the MCDF predictions for open-shell valence configurations (4d 4 5s 2 , 4d 5 5s 1 , 4d 6 5s 0 ) much better reproduce observed structure of Lα 1,2 lines in X-ray spectra of molybdenum than closed-shell 4d 4 3/2 5s 2 valence configuration. The influence of changes in the valence electronic configuration on the structure of L-X-ray spectra of molybdenum is noticeable. Moreover, the observation of the shapes of L-X-ray spectra seems to be very good method to investigate the changes of the valence electronic configuration caused by the chemical environment.

  19. Structural design of the toroidal configuration of the HTS SMES cooling system

    International Nuclear Information System (INIS)

    Yeom, H.K.; Koh, D.Y.; Ko, J.S.; Kim, H.B.; Hong, Y.J.; Kim, S.H.; Seong, K.C.

    2011-01-01

    The superconducting magnetic energy storage (SMES) system is working on around 30 K, because the magnet is made of high temperature superconductor. To maintain the cryogenic temperature, the superconducting coil is cooled by cryogen, helium gas or liquid neon. But there are some weak points in the cryogen cooling system. For example periodic charge of the cryogen and size is big and so on. So, we have designed the conduction cooling system for toroidal configuration HTS SMES. The toroidal type HTS SMES has some merits, so it is very small magnetic field leakage, and magnetic field applied perpendicular to the tape surface can be reduced. Our system has 28 numbers of HTS double pancake coils and they are arrayed toroidal configuration. The toroidal inner radius is 162 mm, and outer radius is 599 mm, and height is about 162 mm. In this study, we have designed the cooling structure and analyzed temperature distribution of cooling path, thermal stress and deformation of the cooling structure.

  20. Features of the Calculation Deployment Large Transformable Structures of Different Configurations

    Directory of Open Access Journals (Sweden)

    V. N. Zimin

    2014-01-01

    Full Text Available Despite the significant progress achieved in the design of space transformable structures to ensure a smooth and reliable deployment remains an important task. This type of construction can consist of dozens, hundreds or even thousands of interconnected elements. Deployment transformable space structures in orbit to test their performance in orbital conditions are associated with high material costs. Full deploy: experimental development process transformable structures involve a number of fundamental difficulties: It is impossible to eliminate the influence of gravity and resistance forces conditions. Thus, to calculate deploy of large transformable structures of various configurations is an important stage of their creation. Simulation provides an opportunity to analyze various schemes of deploy, to reveal their advantages and possible disadvantages. For numerical analysis of deploy of such structures is necessary to use modern software modeling of the dynamics of multi-component of mechanical systems such as EULER and Adams. Simulation of deployment space transformable structures was performed taking as example folding flat antenna contours diameter of 5 m and 20 m, foldable spatial calibration reflector diameter of 3 m, deployable antenna reflector truss-type aperture 3×6 m.The results of the calculations represent following characteristics: the time of adoption of the working position structures; form intermediate positions structures during deployment; dependence of opening angles and angular velocities of the design links on the time. The parameters of these calculations can be used as input in the development of structural elements providing deployment. They can also be used to prepare stands for experimental testing of disclosure designs in ground conditions. It should be noted that the theoretical models are the only way to analyze the deployment of such structures for possible emergency situations.

  1. Effect of Fuel Injection and Mixing Characteristics on Pulse-Combustor Performance at High-Pressure

    Science.gov (United States)

    Yungster, Shaye; Paxson, Daniel E.; Perkins, Hugh D.

    2014-01-01

    Recent calculations of pulse-combustors operating at high-pressure conditions produced pressure gains significantly lower than those observed experimentally and computationally at atmospheric conditions. The factors limiting the pressure-gain at high-pressure conditions are identified, and the effects of fuel injection and air mixing characteristics on performance are investigated. New pulse-combustor configurations were developed, and the results show that by suitable changes to the combustor geometry, fuel injection scheme and valve dynamics the performance of the pulse-combustor operating at high-pressure conditions can be increased to levels comparable to those observed at atmospheric conditions. In addition, the new configurations can significantly reduce the levels of NOx emissions. One particular configuration resulted in extremely low levels of NO, producing an emission index much less than one, although at a lower pressure-gain. Calculations at representative cruise conditions demonstrated that pulse-combustors can achieve a high level of performance at such conditions.

  2. High-Pressure Phase Relations and Crystal Structures of Postspinel Phases in MgV2O4, FeV2O4, and MnCr2O4: Crystal Chemistry of AB2O4 Postspinel Compounds.

    Science.gov (United States)

    Ishii, Takayuki; Sakai, Tsubasa; Kojitani, Hiroshi; Mori, Daisuke; Inaguma, Yoshiyuki; Matsushita, Yoshitaka; Yamaura, Kazunari; Akaogi, Masaki

    2018-06-04

    We have investigated high-pressure, high-temperature phase transitions of spinel (Sp)-type MgV 2 O 4 , FeV 2 O 4 , and MnCr 2 O 4 . At 1200-1800 °C, MgV 2 O 4 Sp decomposes at 4-7 GPa into a phase assemblage of MgO periclase + corundum (Cor)-type V 2 O 3 , and they react at 10-15 GPa to form a phase with a calcium titanite (CT)-type structure. FeV 2 O 4 Sp transforms to CT-type FeV 2 O 4 at 12 GPa via decomposition phases of FeO wüstite + Cor-type V 2 O 3 . MnCr 2 O 4 Sp directly transforms to the calcium ferrite (CF)-structured phase at 10 GPa and 1000-1400 °C. Rietveld refinements of CT-type MgV 2 O 4 and FeV 2 O 4 and CF-type MnCr 2 O 4 confirm that both the CT- and CF-type structures have frameworks formed by double chains of edge-shared B 3+ O 6 octahedra (B 3+ = V 3+ and Cr 3+ ) running parallel to one of orthorhombic cell axes. A relatively large A 2+ cation (A 2+ = Mg 2+ , Fe 2+ , and Mn 2+ ) occupies a tunnel-shaped space formed by corner-sharing of four double chains. Effective coordination numbers calculated from eight neighboring oxygen-A 2+ cation distances of CT-type MgV 2 O 4 and FeV 2 O 4 and CF-type MnCr 2 O 4 are 5.50, 5.16, and 7.52, respectively. This implies that the CT- and CF-type structures practically have trigonal prism (six-coordinated) and bicapped trigonal prism (eight-coordinated) sites for the A 2+ cations, respectively. A relationship between cation sizes of VIII A 2+ and VI B 3+ and crystal structures (CF- and CT-types) of A 2+ B 2 3+ O 4 is discussed using the above new data and available previous data of the postspinel phases. We found that CF-type A 2+ B 2 3+ O 4 crystallize in wide ionic radius ranges of 0.9-1.4 Å for VIII A 2+ and 0.55-1.1 Å for VI B 3+ , whereas CT-type phases crystallize in very narrow ionic radius ranges of ∼0.9 Å for VIII A 2+ and 0.6-0.65 Å for VI B 3+ . This would be attributed to the fact that the tunnel space of CT-type structure is geometrically less flexible due to the smaller coordination

  3. Vortex Structure Effects on Impingement, Effusion, and Cross Flow Cooling of a Double Wall Configuration

    Science.gov (United States)

    Ligrani, P. M.

    2018-03-01

    A variety of different types of vortices and vortex structures have important influences on thermal protection, heat transfer augmentation, and cooling performance of impingement cooling, effusion cooling, and cross flow cooling. Of particular interest are horseshoe vortices, which form around the upstream portions of effusion coolant concentrations just after they exit individual holes, hairpin vortices, which develop nearby and adjacent to effusion coolant trajectories, and Kelvin-Helmholtz vortices which form within the shear layers that form around each impingement cooling jet. The influences of these different vortex structures are described as they affect and alter the thermal performance of effusion cooling, impingement cooling, and cross flow cooling, as applied to a double wall configuration.

  4. 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...

  5. Nucleation at high pressure I: Theoretical considerations.

    NARCIS (Netherlands)

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

    1999-01-01

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

  6. High pressure metrology for industrial applications

    Science.gov (United States)

    Sabuga, Wladimir; Rabault, Thierry; Wüthrich, Christian; Pražák, Dominik; Chytil, Miroslav; Brouwer, Ludwig; Ahmed, Ahmed D. S.

    2017-12-01

    To meet the needs of industries using high pressure technologies, in traceable, reliable and accurate pressure measurements, a joint research project of the five national metrology institutes and the university was carried out within the European Metrology Research Programme. In particular, finite element methods were established for stress-strain analysis of elastic and nonlinear elastic-plastic deformation, as well as of contact processes in pressure-measuring piston-cylinder assemblies, and high-pressure components at pressures above 1 GPa. New pressure measuring multipliers were developed and characterised, which allow realisation of the pressure scale up to 1.6 GPa. This characterisation is based on research including measurements of material elastic constants by the resonant ultrasound spectroscopy, hardness of materials of high pressure components, density and viscosity of pressure transmitting liquids at pressures up to 1.4 GPa and dimensional measurements on piston-cylinders. A 1.6 GPa pressure system was created for operation of the 1.6 GPa multipliers and calibration of high pressure transducers. A transfer standard for 1.5 GPa pressure range, based on pressure transducers, was built and tested. Herewith, the project developed the capability of measuring pressures up to 1.6 GPa, from which industrial users can calibrate their pressure measurement devices for accurate measurements up to 1.5 GPa.

  7. High-pressure differential scanning microcalorimeter.

    Science.gov (United States)

    Senin, A A; Dzhavadov, L N; Potekhin, S A

    2016-03-01

    A differential scanning microcalorimeter for studying thermotropic conformational transitions of biopolymers at high pressure has been designed. The calorimeter allows taking measurements of partial heat capacity of biopolymer solutions vs. temperature at pressures up to 3000 atm. The principles of operation of the device, methods of its calibration, as well as possible applications are discussed.

  8. High-pressure oxidation of methane

    NARCIS (Netherlands)

    Hashemi, Hamid; Christensen, Jakob M.; Gersen, Sander; Levinsky, Howard; Klippenstein, Stephen J.; Glarborg, Peter

    2016-01-01

    Methane oxidation at high pressures and intermediate temperatures was investigated in a laminar flow reactor and in a rapid compression machine (RCM). The flow-reactor experiments were conducted at 700–900 K and 100 bar for fuel-air equivalence ratios (Φ) ranging from 0.06 to 19.7, all highly

  9. Study of ceramics sintering under high pressures

    International Nuclear Information System (INIS)

    Kunrath Neto, A.O.

    1990-01-01

    A systematic study was made on high pressure sintering of ceramics in order to obtain materials with controlled microstructure, which are not accessible by conventional methods. Some aspects with particular interest were: to achieve very low porosity, with fine grains; to produce dispersed metastable and denser phases which can act as toughening agents; the study of new possibilities for toughening enhancement. (author)

  10. High Pressure Physics at Brigham Young University

    Science.gov (United States)

    Decker, Daniel

    2000-09-01

    I will discuss the high pressure research of Drs. J. Dean Barnett, Daniel L. Decker and Howard B. Vanfleet of the department of Physics and Astronomy at Brigham Young University and their many graduate students. I will begin by giving a brief history of the beginning of high pressure research at Brigham Young University when H. Tracy Hall came to the University from General Elecrtric Labs. and then follow the work as it progressed from high pressure x-ray diffraction experiments, melting curve measurements under pressure to pressure effects on tracer diffusion and Mossbauer effect spectra. This will be followed by showing the development of pressure calibration techniques from the Decker equation of state of NaCl to the ruby fluorescence spectroscopy and a short discussion of using a liquid cell for hydrostatic measurements and temperature control for precision high pressure measurements. Then I will conclude with a description of thermoelectric measuremnts, critical phenomena at the magnetic Curie point, and the tricritical point of BaTiO_3.

  11. Analysis of high-pressure safety valves

    NARCIS (Netherlands)

    Beune, A.

    2009-01-01

    In presently used safety valve sizing standards the gas discharge capacity is based on a nozzle flow derived from ideal gas theory. At high pressures or low temperatures real gas effects can no longer be neglected, so the discharge coefficient corrected for flow losses cannot be assumed constant

  12. High pressure studies of planetary matter

    International Nuclear Information System (INIS)

    Ross, M.

    1989-06-01

    Those materials which are of greatest interest to the physics of the deep planetary interiors are Fe, H 2 , He and the Ices. These are sufficiently diverse and intensively studied to offer an overview of present day high pressure research. 13 refs., 1 fig

  13. Is high-pressure water the cradle of life?

    International Nuclear Information System (INIS)

    Bassez, Marie-Paule

    2003-01-01

    Several theories have been proposed for the synthesis of prebiotic molecules. This letter shows that the structure of supercritical water, or high-pressure water, could trigger prebiotic synthesis and the origin of life deep in the oceans, in hydrothermal vent systems. Dimer geometries of high-pressure water may have a point of symmetry and a zero dipole moment. Consequently, simple apolar molecules found in submarine hydrothermal vent systems will dissolve in the apolar environment provided by the apolar form of the water dimer. Apolar water could be the medium which helps precursor molecules to concentrate and react more efficiently. The formation of prebiotic molecules could thus be linked to the structure of the water inside chimney nanochannels and cavities where hydrothermal piezochemistry and shock wave chemistry could occur. (letter to the editor)

  14. Phosphorus Dimerization in Gallium Phosphide at High Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Lavina, Barbara [High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, United States; Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, United States; Kim, Eunja [Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, United States; Cynn, Hyunchae [Lawrence Livermore National Laboratory, Livermore, California 94550, United States; Weck, Philippe F. [Sandia National Laboratories, Albuquerque, New Mexico 87185, United States; Seaborg, Kelly [High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, United States; Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, United States; Siska, Emily [High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, United States; Meng, Yue [HPCAT, Carnegie Institution of Washington, Argonne, Illinois 60439, United States; Evans, William [Lawrence Livermore National Laboratory, Livermore, California 94550, United States

    2018-02-09

    Using combined experimental and computational approaches, we show that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate that this structure is more thermodynamically stable above ~20 GPa than previously proposed polymorphs. Here, in contrast to other polymorphs, the oS24 phase shows a strong bonding differentiation and distorted fivefold coordination geometries of both P atoms. The shortest bond of the phase is a single covalent P–P bond measuring 2.171(11) Å at synthesis pressure. Phosphorus dimerization in GaP sheds light on the nature of the super-Cmcm phase and provides critical new insights into the high-pressure polymorphism of octet semiconductors. Bond directionality and anisotropy explain the relatively low symmetry of this high-pressure phase.

  15. High-pressure behavior of methylammonium lead iodide (MAPbI_3) hybrid perovskite

    International Nuclear Information System (INIS)

    Capitani, Francesco; Marini, Carlo; Caramazza, Simone; Postorino, Paolo; Garbarino, Gaston; Hanfland, Michael; Pisanu, Ambra; Quadrelli, Paolo; Malavasi, Lorenzo

    2016-01-01

    In this paper we provide an accurate high-pressure structural and optical study of the MAPbI_3 hybrid perovskite. Structural data show the presence of a phase transition toward an orthorhombic structure around 0.3 GPa followed by full amorphization of the system above 3 GPa. After releasing the pressure, the system keeps the high-pressure orthorhombic phase. The occurrence of these structural transitions is further confirmed by pressure induced variations of the photoluminescence signal at high pressure. These variations clearly indicate that the bandgap value and the electronic structure of MAPI change across the phase transition.

  16. High-pressure behavior of methylammonium lead iodide (MAPbI3) hybrid perovskite

    Science.gov (United States)

    Capitani, Francesco; Marini, Carlo; Caramazza, Simone; Postorino, Paolo; Garbarino, Gaston; Hanfland, Michael; Pisanu, Ambra; Quadrelli, Paolo; Malavasi, Lorenzo

    2016-05-01

    In this paper we provide an accurate high-pressure structural and optical study of the MAPbI3 hybrid perovskite. Structural data show the presence of a phase transition toward an orthorhombic structure around 0.3 GPa followed by full amorphization of the system above 3 GPa. After releasing the pressure, the system keeps the high-pressure orthorhombic phase. The occurrence of these structural transitions is further confirmed by pressure induced variations of the photoluminescence signal at high pressure. These variations clearly indicate that the bandgap value and the electronic structure of MAPI change across the phase transition.

  17. Effects of high pressure on the structural, magnetic, and transport properties of the itinerant 5f ferromagnet U.sub.2./sub.Fe.sub.3./sub.Ge

    Czech Academy of Sciences Publication Activity Database

    Henriques, M.S.; Gorbunov, Denis; Andreev, Alexander V.; Arnold, Zdeněk; Surblé, S.; Heathman, S.; Griveau, J.C.; Lopes, E.B.; Prchal, J.; Havela, L.; Gonçalves, A.P.

    2014-01-01

    Roč. 89, č. 5 (2014), "054407-1"-"054407-9" ISSN 1098-0121 R&D Projects: GA ČR GAP204/12/0150; GA ČR(CZ) GAP204/10/0330 Grant - others:AVČR(CZ) M100101203 Institutional support: RVO:68378271 Keywords : actinide intermetallics * ferromagnetism * magnetoelasticity * high pressure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  18. Effects of interface edge configuration on residual stress in the bonded structures for a divertor application

    International Nuclear Information System (INIS)

    Kitamura, K.; Nagata, K.; Shibui, M.; Tachikawa, N.; Araki, M.

    1998-01-01

    Residual stresses in the interface region, that developed at the cool down during the brazing, were evaluated for several bonded structures to assess the mechanical strength of the bonded interface, using thermoelasto-plastic stress analysis. Normal stress components of the residual stresses around the interface edge of graphite-copper (C-Cu) bonded structures were compared for three types of bonded features such as flat-type, monoblock-type and saddle-type. The saddle-type structure was found to be favorable for its relatively low residual stress, easy fabrication accuracy on bonded interface and armor replacement. Residual stresses around the interface edge in three armor materials/copper bonded structures for a divertor plate were also examined for the C-Cu, tungsten-copper (W-Cu) and molybdenum alloy-copper (TZM-Cu), varying the interface wedge angle from 45 to 135 . An optimal bonded configuration for the least value of residual stress was found to have a wedge angle of 45 for the C-Cu, and 135 for both the W-Cu and TZM-Cu bonded ones. (orig.)

  19. Magnetic and Superconducting Materials at High Pressures

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-03-24

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

  20. Inspection technology for high pressure pipes

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jae H.; Lee, Jae C.; Eum, Heung S.; Choi, Yu R.; Moon, Soon S.; Jang, Jong H

    2000-02-01

    Various kinds of defects are likely to be occurred in the welds of high pressure pipes in nuclear power plants. Considering the recent accident of Zuruga nuclear power plant in Japan, reasonable policy is strongly requested for the high pressure pipe integrity. In this study, we developed the technologies to inspect pipe welds automatically. After development of scanning robot prototype in the first research year, we developed and implemented the algorithm of automatic tracking of the scanning robot along the weld line of the pipes. We use laser slit beam on weld area and capture the image using digital camera. Through processing of the captures image, we finally determine the weld line automatically. In addition, we investigated a new technology on micro systems for developing micro scanning robotic inspection of the pipe welds. The technology developed in this study is being transferred to the industry. (author)

  1. Radioresistance increase in polymers at high pressures

    International Nuclear Information System (INIS)

    Milinchuk, V.; Kirjukhin, V.; Klinshpont, E.

    1977-01-01

    The effect was studied of very high pressures ranging within 100 and 2,700 MPa on the radioresistance of polytetrafluoroethylene, polypropylene and polyethylene in gamma irradiation. For experiments industrial polymers in the shape of blocks, films and fibres were used. It is shown that in easily breakable polymers, such as polytetrafluoroethylene and polypropylene 1.3 to 2 times less free radicals are formed as a result of gamma irradiation and a pressure of 150 MPa than at normal pressure. The considerably reduced radiation-chemical formation of radicals and the destruction suppression by cross-linking in polymers is the evidence of the polymer radioresistance in irradiation at high pressures. (J.B.)

  2. High-pressure oxidation of methane

    DEFF Research Database (Denmark)

    Hashemi, Hamid; Christensen, Jakob Munkholt; Gersen, Sander

    2016-01-01

    Methane oxidation at high pressures and intermediate temperatures was investigated in a laminar flow reactor and in a rapid compression machine (RCM). The flow-reactor experiments were conducted at 700–900 K and 100 bar for fuel-air equivalence ratios (Φ) ranging from 0.06 to 19.7, all highly...... diluted in nitrogen. It was found that under the investigated conditions, the onset temperature for methane oxidation ranged from 723 K under reducing conditions to 750 K under stoichiometric and oxidizing conditions. The RCM experiments were carried out at pressures of 15–80 bar and temperatures of 800......–1250 K under stoichiometric and fuel-lean (Φ=0.5) conditions. Ignition delays, in the range of 1–100 ms, decreased monotonically with increasing pressure and temperature. A chemical kinetic model for high-pressure methane oxidation was established, with particular emphasis on the peroxide chemistry...

  3. Foaming Glass Using High Pressure Sintering

    DEFF Research Database (Denmark)

    Østergaard, Martin Bonderup; Petersen, Rasmus Rosenlund; König, Jakob

    Foam glass is a high added value product which contributes to waste recycling and energy efficiency through heat insulation. The foaming can be initiated by a chemical or physical process. Chemical foaming with aid of a foaming agent is the dominant industrial process. Physical foaming has two...... to expand. After heat-treatment foam glass can be obtained with porosities of 80–90 %. In this study we conduct physical foaming of cathode ray tube (CRT) panel glass by sintering under high pressure (5-25 MPa) using helium, nitrogen, or argon at 640 °C (~108 Pa s). Reheating a sample in a heating...... variations. One way is by saturation of glass melts with gas. The other involves sintering of powdered glass under a high gas pressure resulting in glass pellets with high pressure bubbles entrapped. Reheating the glass pellets above the glass transition temperature under ambient pressure allows the bubbles...

  4. High pressure injection injuries: an overview.

    Science.gov (United States)

    Fialkov, J A; Freiberg, A

    1991-01-01

    Injuries resulting from the use of high pressure injectors and spray guns are relatively rare; however, the potential tissue damage caused by the injury as well as the extent of the injury itself may go unrecognized by the primary physician. The purpose of this paper is to inform the emergency physician of the nature and standard management of this type of injury. A basic understanding of the pathophysiology of the high pressure injection injury (HPII) is essential in avoiding the mistakes in management that have been reported in the literature. The emergency management of the HPII includes: evaluation and immobilization, tetanus and antimicrobial prophylaxis, supportive and resuscitative measures, analgesia, and minimizing the time to definitive surgical treatment.

  5. Stress concentration effects in high pressure components

    International Nuclear Information System (INIS)

    Aller, J.E.

    1990-01-01

    This paper examines the stress concentration effects of sideholes in thick walled, high pressure cylinders. It has been shown that the theoretical stress concentration factor at the intersection of a small crossbore in a closed end, thick walled cylinder varies between 3.0 and 4.0. Tests have shown that this effect can be greatly reduced in practice by carefully radiusing the bore intersection and autofrettaging the cylinder. It has also been shown that the minimum stress concentration factor occurs when the main bore and sidehole or crossbore have the same diameter, and the radius of the intersection is approximately equal to the sidehole radius. When the bore and sidehole intersection angle decreases from 90 degrees, the stress concentration factor increases significantly. Knowledge of these fundamental relationships can be used in maintaining, as well ad designing, high pressure equipment

  6. Hydrogen - High pressure production and storage

    International Nuclear Information System (INIS)

    Lauretta, J.R

    2005-01-01

    The development of simple, safe and more and more efficient technologies for the production and the storage of hydrogen is necessary condition for the transition towards the economy of hydrogen.In this work the hydrogen production studies experimentally to high pressure by electrolysis of alkaline solutions without the intervention of compressing systems and its direct storage in safe containers.The made tests show that the process of electrolysis to high pressure is feasible and has better yield than to low pressure, and that is possible to solve the operation problems, with relatively simple technology.The preliminary studies and tests indicate that the system container that studied is immune to the outbreak and can have forms and very different sizes, nevertheless, to reach or to surpass the efficiency of storage of the conventional systems the investments necessary will be due to make to be able to produce aluminum alloy tubes of high resistance

  7. Average and local structure of α-CuI by configurational averaging

    International Nuclear Information System (INIS)

    Mohn, Chris E; Stoelen, Svein

    2007-01-01

    Configurational Boltzmann averaging together with density functional theory are used to study in detail the average and local structure of the superionic α-CuI. We find that the coppers are spread out with peaks in the atom-density at the tetrahedral sites of the fcc sublattice of iodines. We calculate Cu-Cu, Cu-I and I-I pair radial distribution functions, the distribution of coordination numbers and the distribution of Cu-I-Cu, I-Cu-I and Cu-Cu-Cu bond-angles. The partial pair distribution functions are in good agreement with experimental neutron diffraction-reverse Monte Carlo, extended x-ray absorption fine structure and ab initio molecular dynamics results. In particular, our results confirm the presence of a prominent peak at around 2.7 A in the Cu-Cu pair distribution function as well as a broader, less intense peak at roughly 4.3 A. We find highly flexible bonds and a range of coordination numbers for both iodines and coppers. This structural flexibility is of key importance in order to understand the exceptional conductivity of coppers in α-CuI; the iodines can easily respond to changes in the local environment as the coppers diffuse, and a myriad of different diffusion-pathways is expected due to the large variation in the local motifs

  8. High Pressure Multicomponent Adsorption in Porous Media

    DEFF Research Database (Denmark)

    Shapiro, Alexander; Stenby, Erling Halfdan

    1999-01-01

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

  9. High-pressure mechanical instability in rocks.

    Science.gov (United States)

    Byerlee, J D; Brace, W F

    1969-05-09

    At a confining pressure of a few kilobars, deformation of many sedimentary rocks, altered mafic rocks, porous volcanic rocks, and sand is ductile, in that instabilities leading to audible elastic shocks are absent. At pressures of 7 to 10 kilobars, however, unstable faulting and stick-slip in certain of these rocks was observed. This high pressure-low temperature instability might be responsible for earthquakes in deeply buried sedimentary or volcanic sequences.

  10. observed by high pressure NMR and NQR

    Indian Academy of Sciences (India)

    Akogun, Hyogo 678-1297, Japan. ∗. Email: kohara@sci.himeji tech.ac.jp. Abstract. NMR and NQR studies on two interesting systems (URu2Si2, CeTIn5) were performed under high pressure. (1) URu2Si2: In the pressure range 3.0 to 8.3 kbar, we have observed new 29Si. NMR signals arising from the antiferromagnetic ...

  11. Path Dependency of High Pressure Phase Transformations

    Science.gov (United States)

    Cerreta, Ellen

    2017-06-01

    At high pressures titanium and zirconium are known to undergo a phase transformation from the hexagonal close packed (HCP), alpha-phase to the simple-hexagonal, omega-phase. Under conditions of shock loading, the high-pressure omega-phase can be retained upon release. It has been shown that temperature, peak shock stress, and texture can influence the transformation. Moreover, under these same loading conditions, plastic processes of slip and twinning are also affected by similar differences in the loading path. To understand this path dependency, in-situ velocimetry measurements along with post-mortem metallographic and neutron diffraction characterization of soft recovered specimens have been utilized to qualitatively understand the kinetics of transformation, quantify volume fraction of retained omega-phase and characterize the shocked alpha and omega-phases. Together the work described here can be utilized to map the non-equilibrium phase diagram for these metals and lend insight into the partitioning of plastic processes between phases during high pressure transformation. In collaboration with: Frank Addesssio, Curt Bronkhorst, Donald Brown, David Jones, Turab Lookman, Benjamin Morrow, Carl Trujillo, Los Alamos National Lab.; Juan Pablo Escobedo-Diaz, University of New South Wales; Paulo Rigg, Washington State University.

  12. High pressure synthesis of amorphous TiO2 nanotubes

    Directory of Open Access Journals (Sweden)

    Quanjun Li

    2015-09-01

    Full Text Available Amorphous TiO2 nanotubes with diameters of 8-10 nm and length of several nanometers were synthesized by high pressure treatment of anatase TiO2 nanotubes. The structural phase transitions of anatase TiO2 nanotubes were investigated by using in-situ high-pressure synchrotron X-ray diffraction (XRD method. The starting anatase structure is stable up to ∼20GPa, and transforms into a high-density amorphous (HDA form at higher pressure. Pressure-modified high- to low-density transition was observed in the amorphous form upon decompression. The pressure-induced amorphization and polyamorphism are in good agreement with the previous results in ultrafine TiO2 nanoparticles and nanoribbons. The relationship between the LDA form and α-PbO2 phase was revealed by high-resolution transmission electron microscopy (HRTEM study. In addition, the bulk modulus (B0 = 158 GPa of the anatase TiO2 nanotubes is smaller than those of the corresponding bulks and nanoparticles (180-240 GPa. We suggest that the unique open-ended nanotube morphology and nanosize play important roles in the high pressure phase transition of TiO2 nanotubes.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-05-15

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

  14. Energy Systems High-Pressure Test Laboratory | Energy Systems Integration

    Science.gov (United States)

    Facility | NREL Energy Systems High-Pressure Test Laboratory Energy Systems High-Pressure Test Laboratory In the Energy Systems Integration Facility's High-Pressure Test Laboratory, researchers can safely test high-pressure hydrogen components. Photo of researchers running an experiment with a hydrogen fuel

  15. 7 CFR 58.219 - High pressure pumps and lines.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 3 2010-01-01 2010-01-01 false High pressure pumps and lines. 58.219 Section 58.219....219 High pressure pumps and lines. High pressure lines may be cleaned-in-place and shall be of such construction that dead ends, valves and the high pressure pumps can be disassembled for hand cleaning. The high...

  16. Effect of High-Pressure Treatment on Catalytic and Physicochemical Properties of Pepsin.

    Science.gov (United States)

    Wang, Jianan; Bai, Tenghui; Ma, Yaping; Ma, Hanjun

    2017-10-11

    For a long time, high-pressure treatment has been used to destroy the compact structures of natural proteins in order to promote subsequent enzymatic hydrolysis. However, there are few reports evaluating the feasibility of directly improving the catalytic capability of proteases by using high-pressure treatments. In this study, the effects of high-pressure treatment on the catalytic capacity and structure of pepsin were investigated, and the relationship between its catalytic properties and changes in its physicochemical properties was explored. It was found that high-pressure treatment could lead to changes of the sulfhydryl group/disulfide bond content, hydrophobicity, hydrodynamic radius, intrinsic viscosity, and subunit composition of pepsin, and the conformational change of pepsin resulted in improvement to its enzymatic activity and hydrolysis efficiency, which had an obvious relationship with the high-pressure treatment conditions.

  17. High pressure study of high-temperature superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Souliou, Sofia-Michaela

    2014-09-29

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

  18. High pressure study of high-temperature superconductors

    International Nuclear Information System (INIS)

    Souliou, Sofia-Michaela

    2014-01-01

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

  19. First-principles calculations of a high-pressure synthesized compound PtC

    International Nuclear Information System (INIS)

    Li Linyan; Yu Wen; Jin Changqing

    2005-01-01

    The first-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that platinum carbide has a zinc-blende ground-state phase at zero pressure and that the rock-salt structure is a high-pressure phase. The theoretical transition pressure from zinc-blende to rock-salt structure is determined to be 52 GPa. Furthermore, our calculation shows the possibility that the PtC experimentally synthesized under high pressure conditions might undergo a transition from rock-salt to zinc-blende structure after a pressure quench to ambient conditions

  20. Acceptance Test Report for the high pressure water jet system canister cleaning fixture

    Energy Technology Data Exchange (ETDEWEB)

    Burdin, J.R.

    1995-10-25

    This Acceptance Test confirmed the test results and recommendations, documented in WHC-SD-SNF-DTR-001, Rev. 0 Development Test Report for the High Pressure Water Jet System Nozzles, for decontaminating empty fuel canisters in KE-Basin. Optimum water pressure, water flow rate, nozzle size and overall configuration were tested

  1. Acceptance Test Report for the high pressure water jet system canister cleaning fixture

    International Nuclear Information System (INIS)

    Burdin, J.R.

    1995-01-01

    This Acceptance Test confirmed the test results and recommendations, documented in WHC-SD-SNF-DTR-001, Rev. 0 Development Test Report for the High Pressure Water Jet System Nozzles, for decontaminating empty fuel canisters in KE-Basin. Optimum water pressure, water flow rate, nozzle size and overall configuration were tested

  2. High pressure synthesis of BiS2

    DEFF Research Database (Denmark)

    Søndergaard-Pedersen, Simone; Nielsen, Morten Bormann; Bremholm, Martin

    crystal structures and electrical properties.1,2 Up until now, the most sulfur rich phase in the Bi-S phase diagram was Bi2S3.3 For BiS2 the Bi atoms have anisotropic charge distribution and more complex structures are expected when comparing the layered structures of transition metal dichalcogenides....... 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...

  3. Synthesis and stability of hydrogen selenide compounds at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Pace, Edward J.; Binns, Jack; Alvarez, Miriam Pena; Dalladay-Simpson, Philip; Gregoryanz, Eugene; Howie, Ross T. (Edinburgh); (CHPSTAR- China)

    2017-11-14

    The observation of high-temperature superconductivity in hydride sulfide (H2S) at high pressures has generated considerable interest in compressed hydrogen-rich compounds. High-pressure hydrogen selenide (H2Se) has also been predicted to be superconducting at high temperatures; however, its behaviour and stability upon compression remains unknown. In this study, we synthesize H2Se in situ from elemental Se and molecular H2 at pressures of 0.4 GPa and temperatures of 473 K. On compression at 300 K, we observe the high-pressure solid phase sequence (I-I'-IV) of H2Se through Raman spectroscopy and x-ray diffraction measurements, before dissociation into its constituent elements. Through the compression of H2Se in H2 media, we also observe the formation of a host-guest structure, (H2Se)2H2, which is stable at the same conditions as H2Se, with respect to decomposition. These measurements show that the behaviour of H2Se is remarkably similar to that of H2S and provides further understanding of the hydrogen chalcogenides under pressure.

  4. High-pressure behavior of CaMo O4

    Science.gov (United States)

    Panchal, V.; Garg, N.; Poswal, H. K.; Errandonea, D.; Rodríguez-Hernández, P.; Muñoz, A.; Cavalli, E.

    2017-09-01

    We report a high-pressure study of tetragonal scheelite-type CaMo O4 up to 29 GPa. In order to characterize its high-pressure behavior, we have combined Raman and optical-absorption measurements with density functional theory calculations. We have found evidence of a pressure-induced phase transition near 15 GPa. Experiments and calculations agree in assigning the high-pressure phase to a monoclinic fergusonite-type structure. The reported results are consistent with previous powder x-ray-diffraction experiments, but are in contradiction with the conclusions obtained from earlier Raman measurements, which support the existence of more than one phase transition in the pressure range covered by our studies. The observed scheelite-fergusonite transition induces significant changes in the electronic band gap and phonon spectrum of CaMo O4 . We have determined the pressure evolution of the band gap for the low- and high-pressure phases as well as the frequencies and pressure dependencies of the Raman-active and infrared-active modes. In addition, based on calculations of the phonon dispersion of the scheelite phase, carried out at a pressure higher than the transition pressure, we propose a possible mechanism for the reported phase transition. Furthermore, from the calculations we determined the pressure dependence of the unit-cell parameters and atomic positions of the different phases and their room-temperature equations of state. These results are compared with previous experiments showing a very good agreement. Finally, information on bond compressibility is reported and correlated with the macroscopic compressibility of CaMo O4 . The reported results are of interest for the many technological applications of this oxide.

  5. Effect of High Pressure and Heat on Bacterial Toxins

    Directory of Open Access Journals (Sweden)

    Dirk Margosch

    2005-01-01

    Full Text Available Even though the inactivation of microorganisms by high pressure treatment is a subject of intense investigations, the effect of high pressure on bacterial toxins has not been studied so far. In this study, the influence of combined pressure/temperature treatment (0.1 to 800 MPa and 5 to 121 °C on bacterial enterotoxins was determined. Therefore, heat-stable enterotoxin (STa of cholera toxin (CT from Vibrio cholerae, staphylococcal enterotoxins A-E, haemolysin BL (HBL from Bacillus cereus, and Escherichia coli (STa were subjected to different treatment schemes. Structural alterations were monitored in enzyme immunoassays (EIAs. Cytotoxicity of the pressure treated supernatant of toxigenic B. cereus DSM 4384 was investigated with Vero cells. High pressure of 200 to 800 MPa at 5 °C leads to a slight increase of the reactivity of the STa of E. coli. However, reactivity decreased at 800 MPa and 80 °C to (66±21 % after 30 min and to (44±0.3 % after 128 min. At ambient pressure no decrease in EIA reactivity could be observed after 128 min. Pressurization (0.1 to 800 MPa of heat stable monomeric staphylococcal toxins at 5 and 20 °C showed no effect. A combined heat (80 °C and pressure (0.1 to 800 MPa treatment lead to a decrease in the immuno-reactivity to 20 % of its maximum. For cholera toxin a significant loss in latex agglutination was observable only at 80 °C and 800 MPa for holding times higher than 20 min. Interestingly, the immuno-reactivity of B. cereus HBL toxin increased with the increase of pressure (182 % at 800 MPa, 30 °C, and high pressure showed only minor effects on cytotoxicity to Vero cells. Our results indicate that pressurization can increase inactivation observed by heat treatment, and combined treatments may be effective at lower temperatures and/or shorter incubation time.

  6. 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

  7. High-pressure oxidation of ethane

    DEFF Research Database (Denmark)

    Hashemi, Hamid; G. Jacobsen, Jon; Rasmussen, Christian T.

    2017-01-01

    Ethane oxidation at intermediate temperatures and high pressures has been investigated in both a laminar flow reactor and a rapid compression machine (RCM). The flow-reactor measurements at 600–900 K and 20–100 bar showed an onset temperature for oxidation of ethane between 700 and 825 K, depending...... on pressure, stoichiometry, and residence time. Measured ignition delay times in the RCM at pressures of 10–80 bar and temperatures of 900–1025 K decreased with increasing pressure and/or temperature. A detailed chemical kinetic model was developed with particular attention to the peroxide chemistry. Rate...

  8. High Pressure Water Stripping Using Multi-Orifice Nozzles

    Science.gov (United States)

    Hoppe, David

    1999-01-01

    The use of multi-orifice rotary nozzles greatly increases the speed and stripping effectiveness of high pressure water blasting systems, but also greatly increases the complexity of selecting and optimizing the operating parameters. The rotational speed of the nozzle must be coupled with its transverse velocity as it passes across the surface of the substrate being stripped. The radial and angular positions of each orifice must be included in the analysis of the nozzle configuration. Orifices at the outer edge of the nozzle head move at a faster rate than the orifices located near the center. The energy transmitted to the surface from the impact force of the water stream from an outer orifice is therefore spread over a larger area than energy from an inner orifice. Utilizing a larger diameter orifice in the outer radial positions increases the total energy transmitted from the outer orifice to compensate for the wider distribution of energy. The total flow rate from the combination of all orifices must be monitored and should be kept below the pump capacity while choosing orifice to insert in each position. The energy distribution from the orifice pattern is further complicated since the rotary path of all the orifices in the nozzle head pass through the center section. All orifices contribute to the stripping in the center of the path while only the outer most orifice contributes to the stripping at the edge of the nozzle. Additional orifices contribute to the stripping from the outer edge toward the center section. With all these parameters to configure and each parameter change affecting the others, a computer model was developed to track and coordinate these parameters. The computer simulation graphically indicates the cumulative affect from each parameter selected. The result from the proper choices in parameters is a well designed, highly efficient stripping system. A poorly chosen set of parameters will cause the nozzle to strip aggressively in some areas

  9. Scene text recognition in mobile applications by character descriptor and structure configuration.

    Science.gov (United States)

    Yi, Chucai; Tian, Yingli

    2014-07-01

    Text characters and strings in natural scene can provide valuable information for many applications. Extracting text directly from natural scene images or videos is a challenging task because of diverse text patterns and variant background interferences. This paper proposes a method of scene text recognition from detected text regions. In text detection, our previously proposed algorithms are applied to obtain text regions from scene image. First, we design a discriminative character descriptor by combining several state-of-the-art feature detectors and descriptors. Second, we model character structure at each character class by designing stroke configuration maps. Our algorithm design is compatible with the application of scene text extraction in smart mobile devices. An Android-based demo system is developed to show the effectiveness of our proposed method on scene text information extraction from nearby objects. The demo system also provides us some insight into algorithm design and performance improvement of scene text extraction. The evaluation results on benchmark data sets demonstrate that our proposed scheme of text recognition is comparable with the best existing methods.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-07-01

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

  11. 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.

  12. Sounding experiments of high pressure gas discharge

    International Nuclear Information System (INIS)

    Biele, Joachim K.

    1998-01-01

    A high pressure discharge experiment (200 MPa, 5·10 21 molecules/cm 3 , 3000 K) has been set up to study electrically induced shock waves. The apparatus consists of the combustion chamber (4.2 cm 3 ) to produce high pressure gas by burning solid propellant grains to fill the electrical pump chamber (2.5 cm 3 ) containing an insulated coaxial electrode. Electrical pump energy up to 7.8 kJ at 10 kV, which is roughly three times of the gas energy in the pump chamber, was delivered by a capacitor bank. From the current-voltage relationship the discharge develops at rapidly decreasing voltage. Pressure at the combustion chamber indicating significant underpressure as well as overpressure peaks is followed by an increase of static pressure level. These data are not yet completely understood. However, Lorentz forces are believed to generate pinching with subsequent pinch heating, resulting in fast pressure variations to be propagated as rarefaction and shock waves, respectively. Utilizing pure axisymmetric electrode initiation rather than often used exploding wire technology in the pump chamber, repeatable experiments were achieved

  13. Structure and Absolute Configuration of Nyasol and Hinokiresinol via Synthesis and Vibrational Circular Dichroism Spectroscopy

    DEFF Research Database (Denmark)

    Lassen, Peter Rygaard

    2005-01-01

    The absolute configuration of the norlignan (+)-nyasol was determined to be S by comparison of the experimental vibrational circular dichroism data with first-principle calculations taking into account the eight lowest energy conformations. The established absolute configuration of (+)-nyasol...... enables establishment of the absolute configuration of (-)-hinokiresinol, which is concluded to be S. A total synthesis and resolution of hinokiresinol has been performed to resolve the conflicting reports of the coupling constant of the vinylic protons of the disubstituted double bond in this molecule...

  14. The high-pressure structural configurations of Ca0.2Sr0.8Al2Si 2O8 feldspar

    DEFF Research Database (Denmark)

    Benna, Piera; Nestola, Fabrizio; Boffa Ballaran, Tiziana

    2007-01-01

    Single-crystal in situ high-P X-ray diffraction was performed at P = 0.0001, 3.2, 4.4, 6.2, and 7.4 GPa on synthetic Ca0.2Sr0.8Al2Si2O8 feldspar (An20SrF80). Data collections conÞ rmed the displacive Þ rst-order triclinic I1-monoclinic I2/c phase transition at P ~4.3 GPa found in a previous high-...

  15. Identifying Configurations of Perceived Teacher Autonomy Support and Structure: Associations with Self-Regulated Learning, Motivation and Problem Behavior

    Science.gov (United States)

    Vansteenkiste, Maarten; Sierens, Eline; Goossens, Luc; Soenens, Bart; Dochy, Filip; Mouratidis, Athanasios; Aelterman, Nathalie; Haerens, Leen; Beyers, Wim

    2012-01-01

    Grounded in self-determination theory, the aim of this study was (a) to examine naturally occurring configurations of perceived teacher autonomy support and clear expectations (i.e., a central aspect of teacher structure), and (b) to investigate associations with academic motivation, self-regulated learning, and problem behavior. Based on…

  16. The high-pressure behavior of bloedite

    DEFF Research Database (Denmark)

    Comodi, Paola; Nazzareni, Sabrina; Balic Zunic, Tonci

    2014-01-01

    High-pressure single-crystal synchrotron X‑ray diffraction was carried out on a single crystal of bloedite [Na2Mg(SO4)24H2O] compressed in a diamond-anvil cell. The volume-pressure data, collected up to 11.2 GPa, were fitted by a second- and a third-order Birch-Murnaghan equation of state (EOS....... Pressure decreases significantly the distortion of Na coordination. Up to 10 GPa, the donor-acceptor oxygen distances decrease significantly and the difference between the two water molecules decreases with an increase in the strengths of hydrogen bonds. At the same time, the bond lengths from Na and Mg...... to O atoms of the water molecules decrease faster than other bonds to these cations suggesting that there is a coupling between the Na-Ow and Mg-Ow bond strengths and the “hydrogen transfer” to acceptor O atoms....

  17. Superconductivity from magnetic elements under high pressure

    International Nuclear Information System (INIS)

    Shimizu, Katsuya; Amaya, Kiichi; Suzuki, Naoshi; Onuki, Yoshichika

    2006-01-01

    Can we expect the appearance of superconductivity from magnetic elements? In general, superconductivity occurs in nonmagnetic metal at low temperature and magnetic impurities destroy superconductivity; magnetism and superconductivity are as incompatible as oil and water. Here, we present our experimental example of superconducting elements, iron and oxygen. They are magnetic at ambient pressure, however, they become nonmagnetic under high pressure, then superconductor at low temperature. What is the driving force of the superconductivity? Our understanding in the early stages was a simple scenario that the superconductive state was obtained as a consequence of an emergence of the nonmagnetic states. In both cases, we may consider another scenario for the appearance of superconductivity; the magnetic fluctuation mechanism in the same way as unconventional superconductors

  18. 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.

  19. Sizing of high-pressure restriction orifices

    International Nuclear Information System (INIS)

    Casado Flores, E.

    1995-01-01

    Constant up-grading of power plants sometimes requires the modification of components which form part of suppliers' packages. In order to protect technology they have developed, however, the suppliers do not supply their calculation criteria. In order to reduce the costs of such improvements, and so as to be able to undertake the modification without having to rely on the original supplier, this paper describes the basic criteria applicable to the study of high-pressure restriction orifices, which can be considered to be representative of the components in question. The restriction orifices discussed are: - Insert - Multiplates in series with one perforation in each plate - Multiplates in series with several perforations in each plate For each type, an explanation of their sizing is given, together with the equations relating the corresponding flow and pressure drop. (Author)

  20. Recent developments in high pressure water technology

    International Nuclear Information System (INIS)

    Johnson, N.A.; Johnson, T.

    1992-01-01

    High Pressure Water Jetting has advanced rapidly in the last decade to a point where the field is splitting into specialised areas. This has left the end user or client in the dark as to whether water jetting will work and if so what equipment is best suited to their particular application. The aim of this paper is to give an overview of:-1. The way water is delivered to the surface and the parameters which control the concentration of energy available on impact. 2. The factors governing application driven selection of equipment. 3. The effects to technical advances in pumps and delivery systems on equipment selection with reference to their to their application to concrete removal and nuclear decontamination. (Author)

  1. High Pressure Quick Disconnect Particle Impact Tests

    Science.gov (United States)

    Rosales, Keisa R.; Stoltzfus, Joel M.

    2009-01-01

    NASA Johnson Space Center White Sands Test Facility (WSTF) performed particle impact testing to determine whether there is a particle impact ignition hazard in the quick disconnects (QDs) in the Environmental Control and Life Support System (ECLSS) on the International Space Station (ISS). Testing included standard supersonic and subsonic particle impact tests on 15-5 PH stainless steel, as well as tests performed on a QD simulator. This paper summarizes the particle impact tests completed at WSTF. Although there was an ignition in Test Series 4, it was determined the ignition was caused by the presence of a machining imperfection. The sum of all the test results indicates that there is no particle impact ignition hazard in the ISS ECLSS QDs. KEYWORDS: quick disconnect, high pressure, particle impact testing, stainless steel

  2. Dynamism or Disorder at High Pressures?

    Science.gov (United States)

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

    2002-12-01

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

  3. SIMULATING VARIOUS TERRESTRIAL AND UAV LIDAR SCANNING CONFIGURATIONS FOR UNDERSTORY FOREST STRUCTURE MODELLING

    Directory of Open Access Journals (Sweden)

    M. Hämmerle

    2017-09-01

    Full Text Available Information about the 3D structure of understory vegetation is of high relevance in forestry research and management (e.g., for complete biomass estimations. However, it has been hardly investigated systematically with state-of-the-art methods such as static terrestrial laser scanning (TLS or laser scanning from unmanned aerial vehicle platforms (ULS. A prominent challenge for scanning forests is posed by occlusion, calling for proper TLS scan position or ULS flight line configurations in order to achieve an accurate representation of understory vegetation. The aim of our study is to examine the effect of TLS or ULS scanning strategies on (1 the height of individual understory trees and (2 understory canopy height raster models. We simulate full-waveform TLS and ULS point clouds of a virtual forest plot captured from various combinations of max. 12 TLS scan positions or 3 ULS flight lines. The accuracy of the respective datasets is evaluated with reference values given by the virtually scanned 3D triangle mesh tree models. TLS tree height underestimations range up to 1.84 m (15.30 % of tree height for single TLS scan positions, but combining three scan positions reduces the underestimation to maximum 0.31 m (2.41 %. Combining ULS flight lines also results in improved tree height representation, with a maximum underestimation of 0.24 m (2.15 %. The presented simulation approach offers a complementary source of information for efficient planning of field campaigns aiming at understory vegetation modelling.

  4. Simulating Various Terrestrial and Uav LIDAR Scanning Configurations for Understory Forest Structure Modelling

    Science.gov (United States)

    Hämmerle, M.; Lukač, N.; Chen, K.-C.; Koma, Zs.; Wang, C.-K.; Anders, K.; Höfle, B.

    2017-09-01

    Information about the 3D structure of understory vegetation is of high relevance in forestry research and management (e.g., for complete biomass estimations). However, it has been hardly investigated systematically with state-of-the-art methods such as static terrestrial laser scanning (TLS) or laser scanning from unmanned aerial vehicle platforms (ULS). A prominent challenge for scanning forests is posed by occlusion, calling for proper TLS scan position or ULS flight line configurations in order to achieve an accurate representation of understory vegetation. The aim of our study is to examine the effect of TLS or ULS scanning strategies on (1) the height of individual understory trees and (2) understory canopy height raster models. We simulate full-waveform TLS and ULS point clouds of a virtual forest plot captured from various combinations of max. 12 TLS scan positions or 3 ULS flight lines. The accuracy of the respective datasets is evaluated with reference values given by the virtually scanned 3D triangle mesh tree models. TLS tree height underestimations range up to 1.84 m (15.30 % of tree height) for single TLS scan positions, but combining three scan positions reduces the underestimation to maximum 0.31 m (2.41 %). Combining ULS flight lines also results in improved tree height representation, with a maximum underestimation of 0.24 m (2.15 %). The presented simulation approach offers a complementary source of information for efficient planning of field campaigns aiming at understory vegetation modelling.

  5. 30 CFR 56.13021 - High-pressure hose connections.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false High-pressure hose connections. 56.13021... and Boilers § 56.13021 High-pressure hose connections. Except where automatic shutoff valves are used, safety chains or other suitable locking devices shall be used at connections to machines of high-pressure...

  6. 76 FR 38697 - High Pressure Steel Cylinders From China

    Science.gov (United States)

    2011-07-01

    ... imports from China of high pressure steel cylinders, provided for in subheading 7311.00.00 of the... threatened with material injury by reason of LTFV and subsidized imports of high pressure steel cylinders... contained in USITC Publication 4241 (July 2011), entitled High Pressure Steel Cylinders from China...

  7. 77 FR 37712 - High Pressure Steel Cylinders From China

    Science.gov (United States)

    2012-06-22

    ...), that an industry in the United States is materially injured by reason of imports of high pressure steel... preliminary determinations by Commerce that imports of high pressure steel cylinders from China were... Publication 4328 (June 2012), entitled High Pressure Steel Cylinders from China: Investigation Nos. 701-TA-480...

  8. 30 CFR 57.13021 - High-pressure hose connections.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false High-pressure hose connections. 57.13021... Air and Boilers § 57.13021 High-pressure hose connections. Except where automatic shutoff valves are...-pressure hose lines of 3/4-inch inside diameter or larger, and between high-pressure hose lines of 3/4-inch...

  9. High pressure effect for high-Tc superconductors

    International Nuclear Information System (INIS)

    Takahashi, Hiroki; Tomita, Takahiro

    2011-01-01

    A number of experimental and theoretical studies have been performed to understand the mechanism of high-T c superconductivity and to enhance T c . High-pressure techniques have played a very important role for these studies. In this paper, the high-pressure techniques and physical properties of high-T c superconductor under high pressure are presented. (author)

  10. New Developments in Deformation Experiments at High Pressure

    International Nuclear Information System (INIS)

    Durham, W B; Weidner, D J; Karato, S; Wang, Y

    2004-01-01

    Although the importance of rheological properties in controlling the dynamics and evolution of the whole mantle of Earth is well-recognized, experimental studies of rheological properties and deformation-induced microstructures have mostly been limited to low-pressure conditions. This is mainly a result of technical limitations in conducting quantitative rheological experiments under high-pressure conditions. A combination of factors is changing this situation. Increased resolution of composition and configuration of Earth's interior has created a greater demand for well-resolved laboratory measurement of the effects of pressure on the behavior of materials. Higher-strength materials have become readily available for containing high-pressure research devices, and new analytical capabilities--in particular very bright synchrotron X-ray sources--are now readily available to high-pressure researchers. One of the biggest issues in global geodynamics is the style of mantle convection and the nature of chemical differentiation associated with convectional mass transport. Although evidence for deep mantle circulation has recently been found through seismic tomography (e.g., van der Hilst et al. (1997)), complications in convection style have also been noted. They include (1) significant modifications of flow geometry across the mantle transition zone as seen from high resolution tomographic studies (Fukao et al. 1992; Masters et al. 2000; van der Hilst et al. 1991) and (2) complicated patterns of flow in the deep lower mantle (∼1500-2500 km), perhaps caused by chemical heterogeneity (Kellogg et al. 1999; van der Hilst and Karason 1999). These studies indicate that while large-scale circulation involving the whole mantle no doubt occurs, significant deviations from simple flow geometry are also present. Two mineral properties have strong influence on convection: (1) density and (2) viscosity (rheology) contrasts. In the past, the effects of density contrast have been

  11. High-pressure phase transformations of fluorite-type dioxides

    International Nuclear Information System (INIS)

    Lin-Gun Liu

    1980-01-01

    Phase transformations in six fluorite-type dioxides ('TbO 2 ', PbO 2 , 'PrO 2 ', CeO 2 , UO 2 and ThO 2 in the order of increasing cation size, where the quotation marks indicate non-stoichiometric materials) have been investigated in the diamond-anvil press coupled with laser heating. Together with earlier work, the results show that the post-fluorite phase transformations of these dioxides fall into two groups. The smaller cation group (HfO 2 , ZrO 2 and 'TbO 2 ') transforms to a cotunnite or a distorted cotunnite-type structure at pressures in the vicinity of 100 kbar and at about 1000 0 C. The larger cation group (from PbO 2 to ThO 2 ) is believed to transform to a different type of orthorhombic modification at high pressures. It is plausible that this high-pressure phase may possess a Ni 2 Si-related structure, as was observed in ThO 2 and 'PrO 2 ' at pressures greater than 150 and 200 kbar, respectively. (orig./ME)

  12. Characterization of high-pressure, underexpanded hydrogen-jet flames

    Energy Technology Data Exchange (ETDEWEB)

    Schefer, R.W.; Houf, W.G.; Williams, T.C. [Combustion Research Facility, Sandia National Laboratories, Livermore, CA 94551 (United States); Bourne, B.; Colton, J. [SRI International, 333 Ravenwood Ave., Menlo Park, CA 94025 (United States)

    2007-08-15

    Measurements were performed to characterize the dimensional and radiative properties of large-scale, vertical hydrogen-jet flames. This data is relevant to the safety scenario of a sudden leak in a high-pressure hydrogen containment vessel and will provide a technological basis for determining hazardous length scales associated with unintended hydrogen releases at storage and distribution centers. Jet flames originating from high-pressure sources up to 413 bar (6000 psi) were studied to verify the application of correlations and scaling laws based on lower-pressure subsonic and choked-flow jet flames. These higher pressures are expected to be typical of the pressure ranges in future hydrogen storage vessels. At these pressures the flows exiting the jet nozzle are categorized as underexpanded jets in which the flow is choked at the jet exit. Additionally, the gas behavior departs from that of an ideal-gas and alternate formulations for non-ideal gas must be introduced. Visible flame emission was recorded on video to evaluate flame length and structure. Radiometer measurements allowed determination of the radiant heat flux characteristics. The flame length results show that lower-pressure engineering correlations, based on the Froude number and a non-dimensional flame length, also apply to releases up to 413 bar (6000 psi). Similarly, radiative heat flux characteristics of these high-pressure jet flames obey scaling laws developed for low-pressure, smaller-scale flames and a wide variety of fuels. The results verify that such correlations can be used to a priori predict dimensional characteristics and radiative heat flux from a wide variety of hydrogen-jet flames resulting from accidental releases. (author)

  13. 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.

  14. 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.

  15. 3H and 3He nucleus structure by Faddeev equations in the configuration space

    International Nuclear Information System (INIS)

    Laverne, A.

    1973-06-01

    To solve the triton problem, Faddeev equations are solved in configuration space. The method is described (algorithm) together with some results with nucleon-nucleon potentials such as Reid potential and Tourreil and Sprung potential. A comparative study with helium 3 is given [fr

  16. The iso-structural viscosity, configurational entropy and fragility of oxide liquids

    DEFF Research Database (Denmark)

    Yue, Yuanzheng

    2009-01-01

    the variation of the configurational entropy (Sc) with temperature (T) are obtained from the Avramov-Milchev (AM) and the Vogel-Fulcher- Tammann (VFT) viscosity equations, respectively. The two Sc(T) functions exhibit different relations to the liquid fragility. The AM Sc(T) function is a power function...

  17. 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.

  18. NATO Advanced Study Institute on High-Pressure Crystallography

    CERN Document Server

    Boldyreva, Elena; High-Pressure Crystallography

    2010-01-01

    This book is devoted to the theme of crystallographic studies at high pressure, with emphasis on the phenomena characteristic to the compressed state of matter, as well as experimental and theoretical techniques used to study these phenomena. As a thermodynamic parameter, pressure is remarkable in many ways. In the visible universe its value spans over sixty orders of magnitude, from the non-equilibrium pressure of hydrogen in intergalactic space, to the kind of pressure encountered within neutron stars. In the laboratory, it provides the unique possibility to control the structure and properties of materials, to dramatically alter electronic properties, and to break existing, or form new chemical bonds. This agenda naturally encompasses elements of physics (properties, structure and transformations), chemistry (reactions, transport), materials science (new materials) and engineering (mechanical properties); in addition it has direct applications and implications for geology (minerals in deep Earth environmen...

  19. The high-pressure phase of CePtAl

    International Nuclear Information System (INIS)

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

    2017-01-01

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

  20. 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.

  1. Loads on EPR containment after RPV failure at high pressure

    International Nuclear Information System (INIS)

    Jacobs, G.

    1995-01-01

    As regards the desgin of the EPR, the general strategy is to eliminate, the vessel failure at high pressure by preventive and mitigative measures. The design proposals involved trust in the reliability of dedicated devices (relief valves) for rapid depressurization. The aim is to attain a lower pressure level at the moment of vessel failure, so that the containment is capable to cope with the blowdown impact on the pit walls and the vessel supporting structures. Nevertheless, the potential of a high-pressure failure of the vessel must be kept in mind, whatever well thought-out and reliable preventive depressurization measures might be. Therefore, the reactor pressure blowdown has been studied in order to quantify the ultimate containment load, which might support future design requirements. The calculations were performed with the LWR transient analysis thermal-hydraulics computer code REALAP5/MOD3. In previous analyses, the nodalization of the problem was based on the geometrical conditions of a typical German 1300 MW(e) NPP. In the present analysis a new input model has been used, which was based on the EPR conditions. (orig./HP)

  2. Evaluation of high-pressure containment buildings for LMFBR's

    International Nuclear Information System (INIS)

    Armstrong, G.R.

    1981-01-01

    A study was conducted on the use of High Pressure LMFBR Containment Buildings for 1000 MW(e) LMFBRs. Two principal aspects were investigated: accident consequence mitigation and cost. Two types of hypothetical accidents were analyzed to establish consequence mitigation: melt-through and energetic expulsion. Three Containment Building (CB) design pressures were investigated: 69 kPa (10 psig), 207 kPa (30 psig), and 414 kPa (60 psig). Four types of design structures were analyzed to establish cost: steel, steel with confinement building, reinforced concrete, and prestressed/post-tensioned concrete. Results show that: it is within reason that a high pressure containment for a 1000 MW(e) reactor can be fabricated that will retain its integrity during postulated severe hypothetical accidents, if available measures are taken to reduce or prevent hydrogen production and the cost differential between basic high (414 kPa) and low (69 kPa) pressure containments is $10 x 10 6 or less

  3. Rare-earth-metal nitridophosphates through high-pressure metathesis

    International Nuclear Information System (INIS)

    Kloss, Simon David; Schnick, Wolfgang

    2015-01-01

    Developing a synthetic method to target an broad spectrum of unknown phases can lead to fascinating discoveries. The preparation of the first rare-earth-metal nitridophosphate LiNdP_4N_8 is reported. High-pressure solid-state metathesis between LiPN_2 and NdF_3 was employed to yield a highly crystalline product. The in situ formed LiF is believed to act both as the thermodynamic driving force and as a flux to aiding single-crystal formation in dimensions suitable for crystal structure analysis. Magnetic properties stemming from Nd"3"+ ions were measured by SQUID magnetometry. LiNdP_4N_8 serves as a model system for the exploration of rare-earth-metal nitridophosphates that may even be expanded to transition metals. High-pressure metathesis enables the systematic study of these uncharted regions of nitride-based materials with unprecedented properties. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. High pressure behaviour of heavy rare earth antimonides

    International Nuclear Information System (INIS)

    Pagare, Gitanjali; Soni, Pooja; Srivastava, Vipul; Sanyal, S.P.

    2008-01-01

    We have investigated theoretically the high-pressure structural phase transition and cohesive properties of two heavy rare earth mono anyimonides (LnSb; Ln = Dy and Lu) by using two body interionic potential with necessary modifications to include the effect of Coulomb screening by the delocalized 4f electrons of the RE ion. The peculiar properties of these compounds have been interpreted in terms of the hybridization of f electrons with the conduction band. The calculated compression curves and the values of high-pressure behaviour have been discussed and compared with the experimental results. These compounds exhibits first order crystallographic phase transition from their NaCl (B 1 ) phase to CsCl (B 2 ) phase at 23.6 GPa and 25.4 GPa respectively. At phase transition the % volume collapse for both the compounds are little higher than the measured ones. The NaCl phase possesses lower energy than CsCl phase and stable at ambient pressure. The bulk moduli of LnSb compounds are obtained from the P-V curve fitted by the Birch equation of state. We also calculated the Ln-Ln distance as a function of pressure. (author)

  5. 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

  6. High-pressure phase transitions of deep earth materials

    International Nuclear Information System (INIS)

    Hirose, Kei

    2009-01-01

    Recent developments in synchrotron XRD measurements combined with laser-heated diamond-anvil cell (LHDAC) techniques have enabled us to search for a novel phase transition at extremely high pressure and temperature. A phase transition from MgSiO 3 perovskite to post-perovskite was discovered through a drastic change in XRD patterns above 120 GPa and 2500 K, corresponding to the condition in the lowermost mantle (Murakami et al., 2004; Oganov and Ono, 2004). A pressure-induced phase transformation from ABO 3 -type perovskite to any denser structures was not known at that time. This new MgSiO 3 polymorph called post-perovskite has an orthorhombic symmetry (space group: Cmcm) with a sheet-stacking structure. The Mg site in post-perovskite is smaller than that in perovskite, which results in a volume reduction by 1.0-1.5% from perovskite structure. The electrical conductivity of post-perovskite is higher by three orders of magnitude than that of perovskite at similar pressure range (Ohta et al., 2008). This is likely due to a shorter Fe-Fe distance in post-perovskite structure, while conduction mechanism is yet to be further examined. Phase transition boundary between perovskite and post-perovskite has been determined in a wide temperature range up to 4400 K at 170 GPa (Tateno et al., 2008). Phase relations of Fe alloys have been also studied at core pressures (>135 GPa), although the generation of high temperature is more difficult at higher pressures. A new high-pressure B2 phase of B2 phase of FeS was recently discovered above 180 GPa (Sata et al., 2008). The Fe-Ni alloys have a wide pressure-temperature stability field of fcc phase at the core pressure range, depending on the Ni content (Kuwayama et al., 2008). (author)

  7. MODELING OF HARDWARE AND ALGORITHMIC STRUCTURE OF MOBILE MULTIPOSITIONING RADIO RANGEFINDING NAVIGATION AND LANDING AEROSYSTEM IN ITS SPATIAL CONFIGURATION

    Directory of Open Access Journals (Sweden)

    Ya. V. Kondrashov

    2014-01-01

    Full Text Available The concept of structuring of radio equipment, mathematical and algorithmic tools to provide computing operations for determining the location of aircraft in spatial configuration of mobile (portable multipositioning radio rangefinding interrogation-reply navigation and landing system is considered in this article. The mathematical modeling of algorithms of aircraft traffic terminal control is carried out. The results of calculations of potential system performance and its analysis for compliance with international safety requirements are represented.

  8. Incommensurately modulated structure of morpholinium tetrafluoroborate and configurational versus chemical entropies at the incommensurate and lock-in phase transitions

    Czech Academy of Sciences Publication Activity Database

    Noohinejad, L.; van Smaalen, S.; Petříček, Václav; Schönleber, A.

    2017-01-01

    Roč. 73, Jun (2017), s. 836-843 ISSN 2052-5206 R&D Projects: GA ČR(CZ) GA15-12653S Institutional support: RVO:68378271 Keywords : incommensurately modulated structure * morpholinium tetrafluoroborate * configurational entropy Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 2.032, year: 2016

  9. Results of investigations in a fast reactor configuration with a strong heterogeneous cell structure

    International Nuclear Information System (INIS)

    Lehmann, E.; Albert, D.; Dietze, K.; Faehrmann, K.; Hansen, W.; Huettel, G.; Wand, H.; Osmera, B.

    1984-11-01

    Investigations of the neutron flux spectrum, of the energy dependent importance function and of sample reactivities were performed in a fast reactor configuration characterized by a marked neutronic microstructure which is produced by the insertion of pellets of polyethylene and cadmium. Contrary to results of calculations with a homogenized composition, values obtained by means of the tree programs CARMEN, YARAB and P1X, developed in Rossendorf, agree well with measurements. Furthermore it could be shown that an adjoint weighting for the determination of cell-averaged values of the importance function is justified. In a configuration with larger heterogeneity induced by the aggregation of four uranium pellets significant spectral differences between uranium and material zones, respectively, show up in activation measurements as well as in sample reactivity determinations. (author)

  10. Configurational properties of aromatic polyesters with sulfur atoms in their structure

    International Nuclear Information System (INIS)

    Riande, E.; Guzman, J.; Roman, J.S.

    1980-01-01

    The dipole moments of poly (thiodiethylene glycol terephthalate) chains were determined as a function of temperature by means of dielectric constant measurements in dioxane. The experimental results were found to be in fair agreement with theoretical results based on a rotational isomeric state model in which the required conformational energies were obtained from previous configurational analysis on poly(ethylene terephthalate), poly(diethylene glycol terephthalate) and poly(thiodiethylene glycol). Since poly(thiodiethylene glycol terephthalate) can be considered an alternating copolymer of ethylene terephthalate and thioethylene units, its configuration-dependent properties were compared with those of poly(ethylene terephthalate) and poly(ethylene sulfide). It was found the flexibility of the copolymer, as expressed by the partition function, intermediate to that of its parent homopolymers. The theoretical results also indicate that the dimensions of poly(thiodiethylene glycol) are similar to those of poly(ethylene terephthalate) while its dipole moment ratio resembles that of poly

  11. Nuclear structure calculations in $^{20}$Ne with No-Core Configuration-Interaction model

    OpenAIRE

    Konieczka, Maciej; Satuła, Wojciech

    2016-01-01

    Negative parity states in $^{20}$Ne and Gamow-Teller strength distribution for the ground-state beta-decay of $^{20}$Na are calculated for the very first time using recently developed No-Core Configuration-Interaction model. The approach is based on multi-reference density functional theory involving isospin and angular-momentum projections. Advantages and shortcomings of the method are briefly discussed.

  12. Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

    Science.gov (United States)

    Motamarri, Phani; Gavini, Vikram

    2018-04-01

    We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

  13. Representative Command Post Configurations, C3 Structures, and Reference Data. Volume I.

    Science.gov (United States)

    1978-07-31

    when it becomes cost effective. (4) The configurations and employment concepts can be used for electronic warfare (EW) studies. The detailed layouts...TJI/0! 0, LIKAS INFCCOPERATOR mmTmOE1110"m - -.- an SKI WeI TIpO .o..< - UN THAN do Ma uSIm TIo a D CIM 1 0 ~To NtEN INTRABATTERY WIRE COMMUNICATIONS...34 DE ATTACH/ GIVARO I TTRY -IVARTY ATTACH/ A I A COMG REINF COMO SOC TOC NEW ITRY I (WO NTE 21O (NOTE 21 UNITS FCC FOC FCIR NOTES: I. COUNTERMORTAR

  14. Strain sensors optimal placement for vibration-based structural health monitoring. The effect of damage on the initially optimal configuration

    Science.gov (United States)

    Loutas, T. H.; Bourikas, A.

    2017-12-01

    We revisit the optimal sensor placement of engineering structures problem with an emphasis on in-plane dynamic strain measurements and to the direction of modal identification as well as vibration-based damage detection for structural health monitoring purposes. The approach utilized is based on the maximization of a norm of the Fisher Information Matrix built with numerically obtained mode shapes of the structure and at the same time prohibit the sensorization of neighbor degrees of freedom as well as those carrying similar information, in order to obtain a satisfactory coverage. A new convergence criterion of the Fisher Information Matrix (FIM) norm is proposed in order to deal with the issue of choosing an appropriate sensor redundancy threshold, a concept recently introduced but not further investigated concerning its choice. The sensor configurations obtained via a forward sequential placement algorithm are sub-optimal in terms of FIM norm values but the selected sensors are not allowed to be placed in neighbor degrees of freedom providing thus a better coverage of the structure and a subsequent better identification of the experimental mode shapes. The issue of how service induced damage affects the initially nominated as optimal sensor configuration is also investigated and reported. The numerical model of a composite sandwich panel serves as a representative aerospace structure upon which our investigations are based.

  15. High pressure structural investigation on alluaudites Na{sub 2}Fe{sub 3}(PO{sub 4}){sub 3}-Na{sub 2}FeMn{sub 2}(PO{sub 4}){sub 3} system

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Jing [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, School of Earth and Space Sciences, Peking University, Beijing 100871 (China); Huang, Weifeng [College of Engineering, Peking University, Beijing 100871 (China); Qin, Shan [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, School of Earth and Space Sciences, Peking University, Beijing 100871 (China); Wu, Xiang, E-mail: wuxiang@cug.edu.cn [State key laboratory of geological processes and mineral resources, China University of Geosciences, Wuhan 430074 (China)

    2017-03-15

    Alluaudites are promising electrochemical materials benefited from the open structure. Structural variations of alluaudites Na{sub 2}M{sub 3}(PO{sub 4}){sub 3} (M{sub 3}=Fe{sub 3}, Fe{sub 2}Mn and FeMn{sub 2}) system have been studied by synchrotron radiation X-ray diffraction combined with diamond anvil cell technique up to ~10 GPa at room temperature. No phase transition is observed. The excellent structural stability is mainly due to the flexible framework plus strong covalent P-O bond. Mn{sup 2+} instead of Fe can be described as Na{sup +}+2Fe{sup 2+}→Mn{sup 2+}+Fe{sup 3+}+□ where □ represents a lattice vacancy. The replacement of Fe with larger Mn{sup 2+} is equivalent to applying negative chemical pressure to the material. And it causes a more compressible b-axis, lattice expansion, structural compressibility and intensifies the core/electron-electron interactions of Fe. External pressure effect produces anisotropic lattice shrinkage. Structural considerations related to these variations and promising application prospects are discussed. - Graphical abstract: Figure 1 The crystal structure of alluaudites Na{sub 2}M{sub 3}(PO{sub 4}){sub 3} (M{sub 3}=Fe{sub 3}, Fe{sub 2}Mn and FeMn{sub 2}) projected along the c-axis. Alluaudites adopt a flexible framework plus strong covalent P-O bond, which contribute to excellent structural stability up to ~10 GPa. Mn{sup 2+} instead of Fe can be described as Na{sup ++}2Fe{sup 2+}→Mn{sup 2+}+Fe{sup 3+}+□ where □ represents a lattice vacancy, and it is equivalent to applying negative chemical pressure to the host. The substitution causes a more compressible b-axis, lattice expansion, structural compressibility and intensifies the core/electron-electron interactions of Fe.

  16. Neutron powder diffraction under high pressure at J-PARC

    International Nuclear Information System (INIS)

    Utsumi, Wataru; Kagi, Hiroyuki; Komatsu, Kazuki; Arima, Hiroshi; Nagai, Takaya; Okuchi, Takuo; Kamiyama, Takashi; Uwatoko, Yoshiya; Matsubayashi, Kazuyuki; Yagi, Takehiko

    2009-01-01

    It is expected that high-pressure material science and the investigation of the Earth's interior will progress greatly using the high-flux pulse neutrons of J-PARC. In this article, we introduce our plans for in situ neutron powder diffraction experiments under high pressure at J-PARC. The use of three different types of high-pressure devices is planned; a Paris-Edinburgh cell, a new opposed-anvil cell with a nano-polycrystalline diamond, and a cubic anvil high-pressure apparatus. These devices will be brought to the neutron powder diffraction beamlines to conduct a 'day-one' high-pressure experiment. For the next stage of research, we propose construction of a dedicated beamline for high-pressure material science. Its conceptual designs are also introduced here.

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

    Science.gov (United States)

    Edalati, Kaveh; Akiba, Etsuo; Horita, Zenji

    2018-01-01

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

  18. SrWO{sub 4} at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Grzechnik, A. [Departamento de Fisica de la Materia Condensada, Universidad del Pais Vasco, Apdo. 644, Bilbao 48080 (Spain); European Synchrotron Radiation Facility, B.P. 220, 38043 Grenoble cedex (France); Crichton, W.A.; Hanfland, M. [European Synchrotron Radiation Facility, B.P. 220, 38043 Grenoble cedex (France)

    2005-11-01

    Room-temperature high-pressure behaviour of SrWO{sub 4} scheelite (I4{sub 1}/a, Z=4) has been studied to 20.7 GPa in a diamond anvil cell using synchrotron angle-dispersive X-ray powder diffraction. Above 10 GPa, it transforms to the fergusonite structure (I2/a, Z=4). Both scheelite and fergusonite types are ordered superstructures of fluorite (Fm anti 3m, Z=4). There is no significant volume collapse at the scheelite-fergusonite phase transition. However, the compression data including both phases of strontium tungstate cannot be fitted by a common Birch-Murnaghan equation of state. An onset of decomposition into component oxides occurs at about 15 GPa. The pressure-induced transformations are irreversible. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  19. Safety regulation on high-pressure gas and gas business

    International Nuclear Information System (INIS)

    Kim, Du Yeoung; An, Dae Jun

    1978-09-01

    This book is divided into two parts. The first part introduces safety regulation on high-pressure gas, enforcement ordinance on safety regulation about high-pressure gas and enforcement regulation on safety regulation about high-pressure gas. The second part indicates regulations on gas business such as general rules, gas business gas supplies, using land, supervision, supple mentary rules and penalty. It has two appendixes on expected questions and questions during last years.

  20. Energy efficient engine high pressure turbine test hardware detailed design report

    Science.gov (United States)

    Halila, E. E.; Lenahan, D. T.; Thomas, T. T.

    1982-01-01

    The high pressure turbine configuration for the Energy Efficient Engine is built around a two-stage design system. Moderate aerodynamic loading for both stages is used to achieve the high level of turbine efficiency. Flowpath components are designed for 18,000 hours of life, while the static and rotating structures are designed for 36,000 hours of engine operation. Both stages of turbine blades and vanes are air-cooled incorporating advanced state of the art in cooling technology. Direct solidification (DS) alloys are used for blades and one stage of vanes, and an oxide dispersion system (ODS) alloy is used for the Stage 1 nozzle airfoils. Ceramic shrouds are used as the material composition for the Stage 1 shroud. An active clearance control (ACC) system is used to control the blade tip to shroud clearances for both stages. Fan air is used to impinge on the shroud casing support rings, thereby controlling the growth rate of the shroud. This procedure allows close clearance control while minimizing blade tip to shroud rubs.

  1. Proposed dedicated high pressure beam lines at CHESS

    International Nuclear Information System (INIS)

    Ruoff, A.L.; Vohra, Y.K.; Bassett, W.A.; Batterman, B.W.; Bilderback, D.H.

    1988-01-01

    An instrumentation proposal for dedicated high pressure beam lines at CHESS is described. It is the purpose of this proposed program to provide researchers in high pressure science with beam lines for X-ray diffraction studies in the megabar regime. This will involve radiation from a bending magnet as well as from a wiggler. Examples of the high pressure results up to 2.16 Mbar are shown. Diffraction patterns from bending magnet and wiggler beams are shown and compared. The need for this facility by the high pressure community is discussed. (orig.)

  2. Parametric Study of Pulse-Combustor-Driven Ejectors at High-Pressure

    Science.gov (United States)

    Yungster, Shaye; Paxson, Daniel E.; Perkins, Hugh D.

    2015-01-01

    Pulse-combustor configurations developed in recent studies have demonstrated performance levels at high-pressure operating conditions comparable to those observed at atmospheric conditions. However, problems related to the way fuel was being distributed within the pulse combustor were still limiting performance. In the first part of this study, new configurations are investigated computationally aimed at improving the fuel distribution and performance of the pulse-combustor. Subsequent sections investigate the performance of various pulse-combustor driven ejector configurations operating at highpressure conditions, focusing on the effects of fuel equivalence ratio and ejector throat area. The goal is to design pulse-combustor-ejector configurations that maximize pressure gain while achieving a thermal environment acceptable to a turbine, and at the same time maintain acceptable levels of NOx emissions and flow non-uniformities. The computations presented here have demonstrated pressure gains of up to 2.8%.

  3. STRUTEX: A prototype knowledge-based system for initially configuring a structure to support point loads in two dimensions

    Science.gov (United States)

    Rogers, James L.; Feyock, Stefan; Sobieszczanski-Sobieski, Jaroslaw

    1988-01-01

    The purpose of this research effort is to investigate the benefits that might be derived from applying artificial intelligence tools in the area of conceptual design. Therefore, the emphasis is on the artificial intelligence aspects of conceptual design rather than structural and optimization aspects. A prototype knowledge-based system, called STRUTEX, was developed to initially configure a structure to support point loads in two dimensions. This system combines numerical and symbolic processing by the computer with interactive problem solving aided by the vision of the user by integrating a knowledge base interface and inference engine, a data base interface, and graphics while keeping the knowledge base and data base files separate. The system writes a file which can be input into a structural synthesis system, which combines structural analysis and optimization.

  4. Viscosity of komatiite liquid at high pressure and temperature

    Science.gov (United States)

    O Dwyer, L.; Lesher, C. E.; Wang, Y.

    2006-12-01

    The viscosities of komatiite liquids at high pressures and temperatures are being investigated by the in-situ falling sphere technique, using the T-25 multianvil apparatus at the GSECARS 13 ID-D beamline at the Advanced Photon Source, ANL. The refractory and fluid nature of komatiite and other ultramafic liquids relevant to the Earth's deep interior, presents unique challenges for this approach. To reach superliquidus temperatures we use a double reservoir configuration, where marker spheres are placed at the top of both a main melt reservoir and an overlying reservoir containing a more refractory composition. Using this approach, we have successfully measured the viscosity of a komatiite from Gorgona Island (GOR-94-29; MgO - 17.8 wt.%; NBO/T = 1.6) up to 6 GPa and 1900 K. Under isothermal conditions, viscosity increases with pressure, consistent with the depolymerized nature of the komatiite. At 1900 K, viscosity increases from 1.5 (+- 0.3) Pa s at 3.5 GPa to 3.4 (+- 0.3) Pa s at 6 GPa, corresponding to an activation volume of 2.2 cm3/mol. At high pressures, the viscosities of Gorgona Island komatiite melt are an order of magnitude higher than those measured by Liebske et al. (2005, EPSL, v. 240) for peridotite melt (MgO 37.1 wt.%; NBO/T = 2.5), and similar in magnitude to molten diopside (NBO/T = 2) (Reid et al. 2003, PEPI, v. 139). The positive pressure dependence is consistent with the reduction in interatomic space diminishing the free volume of the liquid as it is compressed. Above 6 GPa the free volume reduction may become less important with the production of high-coordinated network formers, as attributed to the reversal of the pressure dependence of viscosity for peridotite melt at ~8.5 GPa and diopside melt at ~10 GPa. Experiments at higher pressures are underway to determine if a similar viscosity maximum occurs for komatiite melt and whether its pressure is greater than 10 GPa, as suggested by the data for peridotite and diopside melts.

  5. Structure and chemical composition changes of Pd-rod and reaction product collector irradiated by 10 MeV braking gamma quanta inside high pressure chamber filled with 2.5 kbar molecular hydrogen

    International Nuclear Information System (INIS)

    Didyk, A.Yu.; Wisniewski, R.

    2013-01-01

    A research of the elemental composition and surface structure of a Pd rod saturated with hydrogen and a brass collector of nuclear and chemical reaction products irradiated by 10 MeV braking gamma quanta in dense molecular hydrogen gas at 2.5 kbar pressure is carried out. The changes of the elemental composition and surface structure of the Pd rod and collector similar to analogous changes in the experiment carried out in dense gas deuterium are observed. Possible explanations of the firstly observed phenomenon are offered

  6. Flow simulations about steady-complex and unsteady moving configurations using structured-overlapped and unstructured grids

    Science.gov (United States)

    Newman, James C., III

    1995-01-01

    The limiting factor in simulating flows past realistic configurations of interest has been the discretization of the physical domain on which the governing equations of fluid flow may be solved. In an attempt to circumvent this problem, many Computational Fluid Dynamic (CFD) methodologies that are based on different grid generation and domain decomposition techniques have been developed. However, due to the costs involved and expertise required, very few comparative studies between these methods have been performed. In the present work, the two CFD methodologies which show the most promise for treating complex three-dimensional configurations as well as unsteady moving boundary problems are evaluated. These are namely the structured-overlapped and the unstructured grid schemes. Both methods use a cell centered, finite volume, upwind approach. The structured-overlapped algorithm uses an approximately factored, alternating direction implicit scheme to perform the time integration, whereas, the unstructured algorithm uses an explicit Runge-Kutta method. To examine the accuracy, efficiency, and limitations of each scheme, they are applied to the same steady complex multicomponent configurations and unsteady moving boundary problems. The steady complex cases consist of computing the subsonic flow about a two-dimensional high-lift multielement airfoil and the transonic flow about a three-dimensional wing/pylon/finned store assembly. The unsteady moving boundary problems are a forced pitching oscillation of an airfoil in a transonic freestream and a two-dimensional, subsonic airfoil/store separation sequence. Accuracy was accessed through the comparison of computed and experimentally measured pressure coefficient data on several of the wing/pylon/finned store assembly's components and at numerous angles-of-attack for the pitching airfoil. From this study, it was found that both the structured-overlapped and the unstructured grid schemes yielded flow solutions of

  7. Comparison calculation/experiment on the load case ``shutdown of TH high pressure pumps under consideration of fluid structure interaction``; Vergleich Rechnung/Messung zum Lastfall ``Abschaltung der TH-Hochdruckpumpen unter Beruecksichtigung der Fluid-Struktur-Wechselwirkung``

    Energy Technology Data Exchange (ETDEWEB)

    Erath, W.; Nowotny, B.; Maetz, J. [KED, Rodenbach (Germany)

    1998-11-01

    Measurements of an experiment in a pipe system with pump shutdown and valve closing have been performed in the nuclear power plant KRB II. Comparative calculations of fluid and structure including interaction show an excellent agreement with the measured results. Theory and implementation of the fluid/structure interaction and the results of the comparison are described. It turns out that the consideration of the fluid/structure interaction is mostly a significant increase of the effective structural damping. (orig.) [Deutsch] Es wurden Messungen am nuklearen Nachkuehlsystem des Kernkraftwerks Gundremmingen (KRB II) bei einem Versuche mit Pumpenabschalten und Ventilschliessen durchgefuehrt. Vergleichsrechnungen der Fluid-Strukturdynamik unter echter Beruecksichtigung der Wechselwirkung ergaben eine ausgezeichnete Uebereinstimmung der Rechnung mit den Messungen. Es werden Theorie und Implementierung der Koppelung der Fluid- und Struktur-Berechnungen sowie die Vergleiche von Messung und Rechnung beschrieben. Es ergibt sich, dass die Beruecksichtigung der Wechselwirkung notwendig ist zur genaueren Berechnung von `weichen` Rohrleitungsystemen. Eine wichtige Folge der Wechselwirkung ist meist eine deutliche Erhoehung der effektiven Strukturdaempfung. (orig.)

  8. 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...

  9. Ultra(high)-pressure liquid chromatography-electrospray ionization-time-of-flight-ion mobility-high definition mass spectrometry for the rapid identification and structural characterization of flavonoid glycosides from cauliflower waste.

    Science.gov (United States)

    Gonzales, Gerard Bryan; Raes, Katleen; Coelus, Sofie; Struijs, Karin; Smagghe, Guy; Van Camp, John

    2014-01-03

    In this paper, a strategy for the detection and structural elucidation of flavonoid glycosides from a complex matrix in a single chromatographic run using U(H)PLC-ESI-IMS-HDMS/MS(E) is presented. This system operates using alternative low and high energy voltages that is able to perform the task of conventional MS/MS in a data-independent way without re-injection of the sample, which saves analytical time. Also, ion mobility separation (IMS) was employed as an additional separation technique for compounds that are co-eluting after U(H)PLC separation. First, the fragmentation of flavonoid standards were analyzed and criteria was set for structural elucidation of flavonoids in a plant extract. Based on retention times, UV spectra, exact mass, and MS fragment characteristics, such as abundances of daughter ions and the presence of radical ions ([Y0-H](-)), a total 19 flavonoid glycosides, of which 8 non-acylated and 11 acylated, were detected and structurally characterized in a cauliflower waste extract. Kaempferol and quercetin were the main aglycones detected while sinapic and ferulic acid were the main phenolic acids. C-glycosides were also found although their structure could not be elucidated. The proposed method can be used as a rapid screening test for flavonoid identification and for routine analysis of plant extracts, such as these derived from cauliflower waste. The study also confirms that agroindustrial wastes, such as cauliflower leaves, could be seen as a valuable source of different bioactive phenolic compounds. Copyright © 2013 Elsevier B.V. All rights reserved.

  10. Influence of a Cyclic Events Configuration on a Elevated Temperature Structural Integrity

    International Nuclear Information System (INIS)

    Park, Chang-Gyu; Koo, Gyeong-Hoi; Lee, Jae-Han

    2008-01-01

    A nuclear power plant generally undergoes the various types of operating events for a plant life time. The cyclic events for a life time may bring about a structural failure such as fatigue damage. The structures of the LMR(Liquid Metal Reactor) operated in a elevated temperature environment are seriously affected by a thermal deformation and strain. Therefore, the thermal transient condition is a key factor for ensuring the structural integrity for the LMR reactor structures. Since it is not easy to consider the entire operating events at the preliminary or conceptual design stage, the LMR structural integrity is evaluated with representative duty cycle events. In this study, the influence of the elevated temperature structural integrity evaluation per the combination and sequence of the duty cycle events is investigated

  11. Advances in high pressure science and technology: proceedings of the fourth national conference on high pressure science and technology

    International Nuclear Information System (INIS)

    Yousuf, Mohammad; Subramanian, N.; Govinda Rajan, K.

    1997-09-01

    The proceedings of the fourth National Conference on High Pressure Science and Technology covers a wide area of research and development activities in the field of high pressure science and technology, broadly classified into the following themes: mechanical behaviour of materials; instrumentation and methods in high pressure research; pressure calibration, standards and safety aspects; phase transitions; shock induced reactions; mineral science, geophysics, geochemistry and planetary sciences; optical, electronic and transport properties; synthesis of materials; soft condensed matter physics and liquid crystals; computational methods in high pressure research. Papers relevant to INIS are indexed separately

  12. Colloquium: High pressure and road to room temperature superconductivity

    Science.gov (United States)

    Gor'kov, Lev P.; Kresin, Vladimir Z.

    2018-01-01

    This Colloquium is concerned with the superconducting state of new high-Tc compounds containing hydrogen ions (hydrides). Recently superconductivity with the record-setting transition temperature of Tc=203 K was reported for sulfur hydrides under high pressure. In general, high pressure serves as a path finding tool toward novel structures, including those with very high Tc . The field has a rich and interesting history. Currently, it is broadly recognized that superconductivity in sulfur hydrides owes its origin to the phonon mechanism. However, the picture differs from the conventional one in important ways. The phonon spectrum in sulfur hydride is both broad and has a complex structure. Superconductivity arises mainly due to strong coupling to the high-frequency optical modes, although the acoustic phonons also make a noticeable contribution. A new approach is described, which generalizes the standard treatment of the phonon mechanism and makes it possible to obtain an analytical expression for Tc in this phase. It turns out that, unlike in the conventional case, the value of the isotope coefficient (for the deuterium-hydrogen substitution) varies with the pressure and reflects the impact of the optical modes. The phase diagram, that is the pressure dependence of Tc , is rather peculiar. A crucial feature is that increasing pressure results in a series of structural transitions, including the one which yields the superconducting phase with the record Tc of 203 K. In a narrow region near P ≈150 GPa the critical temperature rises sharply from Tc≈120 to ≈200 K . It seems that the sharp structural transition, which produces the high-Tc phase, is a first-order phase transition caused by interaction between the order parameter and lattice deformations. A remarkable feature of the electronic spectrum in the high-Tc phase is the appearance of small pockets at the Fermi level. Their presence leads to a two-gap spectrum, which can, in principle, be observed with the

  13. Analysis of lift-off height and structure of n-heptane tribrachial flames in laminar jet configuration

    KAUST Repository

    Luca, Stefano; Bisetti, Fabrizio

    2015-01-01

    A set of lifted tribrachial n-heptane flames in a laminar jet configuration are simulated. The simulations are performed using finite rate chemistry and detailed transport, and aim at investigating the propagation of tribrachial flames. Varying the inlet velocity of the fuel, different stabilization heights are obtained, and the dependence of the stabilization height in the inlet velocity is compared with experimental data. A detailed analysis of the flame geometry is performed by comparingthe flame structure to that of unstretched premixed flames. Issues related to differential diffusion effects, flame stretch, and transport of heat and mass from the burnt gases to the flame front are discussed.

  14. Analysis of lift-off height and structure of n-heptane tribrachial flames in laminar jet configuration

    KAUST Repository

    Luca, Stefano

    2015-03-30

    A set of lifted tribrachial n-heptane flames in a laminar jet configuration are simulated. The simulations are performed using finite rate chemistry and detailed transport, and aim at investigating the propagation of tribrachial flames. Varying the inlet velocity of the fuel, different stabilization heights are obtained, and the dependence of the stabilization height in the inlet velocity is compared with experimental data. A detailed analysis of the flame geometry is performed by comparingthe flame structure to that of unstretched premixed flames. Issues related to differential diffusion effects, flame stretch, and transport of heat and mass from the burnt gases to the flame front are discussed.

  15. Bubble point measurement and high pressure distillation column design for the environmentally benign separation of zirconium from hafnium for nuclear power reactor

    International Nuclear Information System (INIS)

    Minh, Le Quang; Kim, Gyeongmin; Lee, Moonyong; Park, Jongki

    2015-01-01

    We examined the feasible separation of ZrCl 4 and HfCl 4 through high pressure distillation as environmentally benign separation for structural material of nuclear power reactor. The bubble point pressures of ZrCl 4 and HfCl 4 mixtures were determined experimentally by using an invariable volume equilibrium cell at high pressure and temperature condition range of 2.3-5..6MPa and 440-490 .deg. C. The experimental bubble point pressure data were correlated with Peng-Robinson equation of state with a good agreement. Based on the vapor-liquid equilibrium properties evaluated from the experimental data, the feasibility of high pressure distillation process for the separation of ZrCl 4 and HfCl 4 was investigated with its main design condition through rigorous simulation using a commercial process simulator, ASPEN Hysys. An enhanced distillation configuration was also proposed to improve energy efficiency in the distillation process. The result showed that a heat-pump assisted distillation with a partial bottom flash could be a promising option for commercial separation of ZrCl 4 and HfCl 4 by taking into account of both energy and environmental advantages

  16. High-Pressure Oxygen Generation for Outpost EVA Study

    Science.gov (United States)

    Jeng, Frank F.; Conger, Bruce; Ewert, Michael K.; Anderson, Molly S.

    2009-01-01

    The amount of oxygen consumption for crew extravehicular activity (EVA) in future lunar exploration missions will be significant. Eight technologies to provide high pressure EVA O2 were investigated. They are: high pressure O2 storage, liquid oxygen (LOX) storage followed by vaporization, scavenging LOX from Lander followed by vaporization, LOX delivery followed by sorption compression, water electrolysis followed by compression, stand-alone high pressure water electrolyzer, Environmental Control and Life Support System (ECLSS) and Power Elements sharing a high pressure water electrolyzer, and ECLSS and In-Situ Resource Utilization (ISRU) Elements sharing a high pressure electrolyzer. A trade analysis was conducted comparing launch mass and equivalent system mass (ESM) of the eight technologies in open and closed ECLSS architectures. Technologies considered appropriate for the two architectures were selected and suggested for development.

  17. Study of magnetic, structural and magnetocaloric properties of La{sub 0.6}Pr{sub 0.4}Mn{sub 2}Si{sub 2} under high pressures and magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Kaštil, J., E-mail: kastil@fzu.cz [Institute of Physics AS CR v.v.i., Na Slovance 2, 182 21 Prague 8 (Czech Republic); Arnold, Z. [Institute of Physics AS CR v.v.i., Na Slovance 2, 182 21 Prague 8 (Czech Republic); Isnard, O. [Centre national de la recherche scientifique (CNRS), Institut Néel, 25 rus des martyrs, F-38042 Grenoble (France); Université Grenoble Alpes, Institut Néel, F-38042 Grenoble (France); Skourski, Y. [Hochfeld-Magnetlabor Dresden (HLD), HZ Dresden-Rossendorf, D-01314 Dresden (Germany); Kamarád, J. [Institute of Physics AS CR v.v.i., Na Slovance 2, 182 21 Prague 8 (Czech Republic); Itié, J.P. [Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin, 91192 Gif-sur-Yvette (France)

    2017-02-15

    The structural, magnetic and magnetocaloric properties of La{sub 0.6}Pr{sub 0.4}Mn{sub 2}Si{sub 2} compound were measured in wide range of temperature, magnetic field and hydrostatic pressure. The structural study up to 10 GPa confirmed the existence of critical Mn-Mn distance 0.2883 nm for the ferromagnetic to antiferromagnetic transition at room temperature. The results demonstrated the crucial role of the volume in the suppression of the ferromagnetic phase above the transition temperature T{sub 1}=168 K under pressure. The huge pressure shift of the transition temperature T{sub 1}, dT{sub 1}/dp=230 K/GPa, was observed. Based on our magnetization measurement the low temperature transition at T{sub 2}=30 K is connected with reorientation of Mn moment and the rare-earth sublattice is not ordered in this case. The direct magnetocaloric measurement showed moderate values of the adiabatic temperature change connected with the magnetic transition at T{sub c} and T{sub 1} and confirmed the first order character of the transition at T{sub 1} and second order character of the transition at T{sub c}. - Highlights: • The huge pressure shift of the transition temperature dT{sub 1}/dp=230 K/GPa was observed. • Ferromagnetic order is suppressed by applying pressure of 1 GPa. • The direct magnetocaloric effect showed moderate values of ΔT{sub ad}.

  18. Phase transition of solid bismuth under high pressure

    International Nuclear Information System (INIS)

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

    2016-01-01

    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. (paper)

  19. Study of advanced composite structural design concepts for an arrow wing supersonic cruise configuration

    Science.gov (United States)

    Turner, M. J.; Grande, D. L.

    1978-01-01

    Based on estimated graphite and boron fiber properties, allowable stresses and strains were established for advanced composite materials. Stiffened panel and conventional sandwich panel concepts were designed and analyzed, using graphite/polyimide and boron/polyimide materials. The conventional sandwich panel was elected as the structural concept for the modified wing structure. Upper and lower surface panels of the arrow wing structure were then redesigned, using high strength graphite/polyimide sandwich panels, retaining the titanium spars and ribs from the prior study. The ATLAS integrated analysis and design system was used for stress analysis and automated resizing of surface panels. Flutter analysis of the hybrid structure showed a significant decrease in flutter speed relative to the titanium wing design. The flutter speed was increased to that of the titanium design by selective increase in laminate thickness and by using graphite fibers with properties intermediate between high strength and high modulus values.

  20. Dynamics of Structures in Configuration Space and Phase Space: An Introductory Tutorial

    Science.gov (United States)

    Diamond, P. H.; Kosuga, Y.; Lesur, M.

    2015-12-01

    Some basic ideas relevant to the dynamics of phase space and real space structures are presented in a pedagogical fashion. We focus on three paradigmatic examples, namely; G. I. Taylor's structure based re-formulation of Rayleigh's stability criterion and its implications for zonal flow momentum balance relations; Dupree's mechanism for nonlinear current driven ion acoustic instability and its implication for anomalous resistivity; and the dynamics of structures in drift and gyrokinetic turbulence and their relation to zonal flow physics. We briefly survey the extension of mean field theory to calculate evolution in the presence of localized structures for regimes where Kubo number K ≃ 1 rather than K ≪ 1, as is usual for quasilinear theory.

  1. New perspectives on potential hydrogen storage materials using high pressure.

    Science.gov (United States)

    Song, Yang

    2013-09-21

    In addressing the global demand for clean and renewable energy, hydrogen stands out as the most suitable candidate for many fuel applications that require practical and efficient storage of hydrogen. Supplementary to the traditional hydrogen storage methods and materials, the high-pressure technique has emerged as a novel and unique approach to developing new potential hydrogen storage materials. Static compression of materials may result in significant changes in the structures, properties and performance that are important for hydrogen storage applications, and often lead to the formation of unprecedented phases or complexes that have profound implications for hydrogen storage. In this perspective article, 22 types of representative potential hydrogen storage materials that belong to four major classes--simple hydride, complex hydride, chemical hydride and hydrogen containing materials--were reviewed. In particular, their structures, stabilities, and pressure-induced transformations, which were reported in recent experimental works together with supporting theoretical studies, were provided. The important contextual aspects pertinent to hydrogen storage associated with novel structures and transitions were discussed. Finally, the summary of the recent advances reviewed and the insight into the future research in this direction were given.

  2. Superconductivity of ternary metal compounds prepared at high pressures

    CERN Document Server

    Shirotani, I

    2003-01-01

    Various ternary metal phosphides, arsenides, antimonides, silicides and germanides have been prepared at high temperatures and high pressures. These ternary metal compounds can be classified into four groups: [1] metal-rich compounds MM' sub 4 X sub 2 and [2] MM'X, [3] non-metal-rich compounds MXX' and [4] MM' sub 4 X sub 1 sub 2 (M and M' = metal element; X and X' = non-metal element). We have studied the electrical and magnetic properties of these materials at low temperatures, and found many new superconductors with the superconducting transition temperature (T sub c) of above 10 K. The metal-rich compound ZrRu sub 4 P sub 2 with a tetragonal structure showed the superconducting transition at around 11 K, and had an upper critical field (H sub c sub 2) of 12.2 tesla (T) at 0 K. Ternary equiatomic compounds ZrRuP and ZrRuSi crystallize in two modifications, a hexagonal Fe sub 2 P-type structure [h-ZrRuP(Si)] and an orthorhombic Co sub 2 P-type structure [o-ZrRuP(Si)]. Both h-ZrRuP and h-ZrRuSi have rather h...

  3. Helium solubility and bubble growth in metals under high pressure

    International Nuclear Information System (INIS)

    Laakmann, J.

    1985-07-01

    Helium solubility and bubble growth in metals under high pressure polycrystals and single crystals of gold were heated in helium at temperatures between 475 K and 1250 K in a pressure regime of 200 to 2700 bar to measure the solubility of helium in gold. After quenching to room temperature the helium content, measured by mass spectrometry, showed the following properties: 1) A linear dependence of the He solubility on pressure. 2) Thinning of the specimen reduces the helium content by a factor 10 to 100 but does not change the linear pressure dependence. 3) The thermal release of He from thinned polycrystals and single crystals occurs mainly in a single peak at 500 K. 4) The He concentration of the thinned single crystals was lower by a factor of 10 to 50 than that of the thinned polycrystals. 5) The He solubility in single crystals can be described by an enthalpy of solution Hsub(s)sup(f) = 0.85 +- 0.7 eV and a non-configurational entropy of Ssub(s)sup(f) between 0 k and 1 k (k: Boltzmann-constant). In order to measure the pressure dependence of helium bubble growth in nickel polycrystal Ni-foils were α-implanted to a helium content of 130 appm. The evaluation of the size distribution of the helium bubbles after heat treatments shows 1) The helium content of the observable bubbles - assumed to be in equilibrium - equals the amount of helium implanted into the specimen. 2) The activation energy for the growth of helium bubbles is 1.25 +- 0.3 eV. The comparison of specimen which had been heated at low pressures up to 10 bar with others heated at 2500-2700 bar does not show an unequivocal pressure dependence for helium bubble growth. (orig./IHOE) [de

  4. Analysis of expediency to set regulators of high-pressure emergency core cooling system of WWER 1000 (B-320)

    International Nuclear Information System (INIS)

    Skalozubov, V.I.; Komarov, Yu.A.; Tikhonova, G.G.; Nikiforov, S.N.; Bogodist, V.V.; Fol'tov, I.M.; Khadzh Faradzhallakh Dabbakh, A.

    2011-01-01

    The work shows that setting regulative valves in high-pressure emergency core cooling system of WWER 1000/B-320 can be effective only involving the additional tuning to account traverse speed of operating elements of regulator and configuration of the systems providing cooling of primary loop.

  5. High-pressure x-ray diffraction study on lithium borohydride using a synchrotron radiation

    Science.gov (United States)

    Nakano, S.; Nakayama, A.; Kikegawa, T.

    2008-07-01

    Lithium borohydride (LiBH4) was compressed up to 10 GPa using a diamond-anvil-cell to investigate its high-pressure structure. In-situ x-ray diffraction profiles indicated a pressure-induced transformation at 1.1 GPa, which was consistent with the previous experimental observation such as Raman scattering spectroscopy. The high-pressure phase was indexed on a tetragonal symmetry of P42/mmc, which was not corresponding some structural models proposed by previous calculation studies. An unknown substance (presumably another Li-B-H compound), which was contained in the starting material, also transformed into its high-pressure phase at 0.6 GPa without any relation to the transformation of LiBH4.

  6. High-pressure x-ray diffraction study on lithium borohydride using a synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Nakano, S [National Institute for Materials Science, Tsukuba, Ibaraki 305-0044 (Japan); Nakayama, A [Department of Materials Science and Engineering, Meijo University, Nagoya 468-8502 (Japan); Kikegawa, T [Photon Factory (PF), Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), Ibaraki 305-0801 (Japan)], E-mail: NAKANO.Satoshi@nims.go.jp

    2008-07-15

    Lithium borohydride (LiBH{sub 4}) was compressed up to 10 GPa using a diamond-anvil-cell to investigate its high-pressure structure. In-situ x-ray diffraction profiles indicated a pressure-induced transformation at 1.1 GPa, which was consistent with the previous experimental observation such as Raman scattering spectroscopy. The high-pressure phase was indexed on a tetragonal symmetry of P4{sub 2}/mmc, which was not corresponding some structural models proposed by previous calculation studies. An unknown substance (presumably another Li-B-H compound), which was contained in the starting material, also transformed into its high-pressure phase at 0.6 GPa without any relation to the transformation of LiBH{sub 4}.

  7. Numerical analysis of the performance of rock weirs: Effects of structure configuration on local hydraulics

    Science.gov (United States)

    Holmquist-Johnson, C. L.

    2009-01-01

    River spanning rock structures are being constructed for water delivery as well as to enable fish passage at barriers and provide or improve the aquatic habitat for endangered fish species. Current design methods are based upon anecdotal information applicable to a narrow range of channel conditions. The complex flow patterns and performance of rock weirs is not well understood. Without accurate understanding of their hydraulics, designers cannot address the failure mechanisms of these structures. Flow characteristics such as jets, near bed velocities, recirculation, eddies, and plunging flow govern scour pool development. These detailed flow patterns can be replicated using a 3D numerical model. Numerical studies inexpensively simulate a large number of cases resulting in an increased range of applicability in order to develop design tools and predictive capability for analysis and design. The analysis and results of the numerical modeling, laboratory modeling, and field data provide a process-based method for understanding how structure geometry affects flow characteristics, scour development, fish passage, water delivery, and overall structure stability. Results of the numerical modeling allow designers to utilize results of the analysis to determine the appropriate geometry for generating desirable flow parameters. The end product of this research will develop tools and guidelines for more robust structure design or retrofits based upon predictable engineering and hydraulic performance criteria. ?? 2009 ASCE.

  8. Viscosity of liquid sulfur under high pressure

    International Nuclear Information System (INIS)

    Terasaki, Hidenori; Kato, T; Funakoshi, K; Suzuki, A; Urakawa, S

    2004-01-01

    The viscosity of liquid sulfur up to 9.7 GPa and 1067 K was measured using the in situ x-ray radiography falling sphere method. The viscosity coefficients were found to range from 0.11 to 0.69 Pa s, and decreased continuously with increasing pressure under approximately constant homologous temperature conditions. The observed viscosity variation suggests that a gradual structural change occurs in liquid sulfur with pressure up to 10 GPa. The L-L' transition in liquid sulfur proposed by Brazhkin et al (1991 Phys. Lett. A 154 413) from thermobaric measurements has not been confirmed by the present viscometry

  9. A modernized high-pressure heater protection system for nuclear and thermal power stations

    Science.gov (United States)

    Svyatkin, F. A.; Trifonov, N. N.; Ukhanova, M. G.; Tren'kin, V. B.; Koltunov, V. A.; Borovkov, A. I.; Klyavin, O. I.

    2013-09-01

    Experience gained from operation of high-pressure heaters and their protection systems serving to exclude ingress of water into the turbine is analyzed. A formula for determining the time for which the high-pressure heater shell steam space is filled when a rupture of tubes in it occurs is analyzed, and conclusions regarding the high-pressure heater design most advisable from this point of view are drawn. A typical structure of protection from increase of water level in the shell of high-pressure heaters used in domestically produced turbines for thermal and nuclear power stations is described, and examples illustrating this structure are given. Shortcomings of components used in the existing protection systems that may lead to an accident at the power station are considered. A modernized protection system intended to exclude the above-mentioned shortcomings was developed at the NPO Central Boiler-Turbine Institute and ZioMAR Engineering Company, and the design solutions used in this system are described. A mathematical model of the protection system's main elements (the admission and check valves) has been developed with participation of specialists from the St. Petersburg Polytechnic University, and a numerical investigation of these elements is carried out. The design version of surge tanks developed by specialists of the Central Boiler-Turbine Institute for excluding false operation of the high-pressure heater protection system is proposed.

  10. Diffraction studies of order-disorder at high pressures and temperatures

    International Nuclear Information System (INIS)

    Parise, John B.; Antao, Sytle M.; Martin, Charles D.; Crichton, Wilson

    2005-01-01

    Recent developments at synchrotron X-ray beamlines now allow collection of data suitable for structure determination and Rietveld structure refinement at high pressures and temperatures on challenging materials. These include materials, such as dolomite (CaMg(CO 3 ) 2 ) that tends to calcine at high temperatures, and Fe-containing materials, such as the spinel MgFe 2 O 4 , which tend to undergo changes in oxidation state. Careful consideration of encapsulation along with the use of radial collimation produced powder diffraction patterns virtually free of parasitic scattering from the cell in the case of large volume high-pressure experiments. These features have been used to study a number of phase transitions, especially those where superior signal-to-noise discrimination is required to distinguish weak ordering reflections. The structures adopted by dolomite, and CaSO4, anhydrite, were determined from 298 to 1466 K at high pressures. Using laser-heated diamond-anvil cells to achieve simultaneous high pressure and temperature conditions, we have observed CaSO 4 undergo phase transitions to the monazite type and at highest pressure and temperature to crystallize in the barite-type structure. On cooling, the barite structure distorts, from an orthorhombic to a monoclinic lattice, to produce the AgMnO 4 -type structure.

  11. Hyperfine structure investigations for the odd-parity configuration system in atomic holmium

    Science.gov (United States)

    Stefanska, D.; Furmann, B.

    2018-02-01

    In this work new experimental results of the hyperfine structure (hfs) in the holmium atom are reported, concerning the odd-parity level system. Investigations were performed by the method of laser induced fluorescence in a hollow cathode discharge lamp on 97 spectral lines in the visible part of the spectrum. Hyperfine structure constants: magnetic dipole - A and electric quadrupole - B for 40 levels were determined for the first time; for another 21 levels the hfs constants available in the literature were remeasured. Results for the A constants can be viewed as fully reliable; for B constants further possibilities of improving the accuracy are considered.

  12. Effects of internal structure on equilibrium of field-reversed configuration plasma sustained by rotating magnetic field

    International Nuclear Information System (INIS)

    Yambe, Kiyoyuki; Inomoto, Michiaki; Okada, Shigefumi; Kobayashi, Yuka; Asai, Tomohiko

    2008-01-01

    The effects of an internal structure on the equilibrium of a field-reversed configuration (FRC) plasma sustained by rotating magnetic field is investigated by using detailed electrostatic probe measurements in the FRC Injection Experiment apparatus [S. Okada, et al., Nucl. Fusion. 45, 1094 (2005)]. An internal structure installed axially on the geometrical axis, which simulates Ohmic transformer or external toroidal field coils on the FRC device, brings about substantial changes in plasma density profile. The internal structure generates steep density-gradients not only on the inner side but on the outer side of the torus. The radial electric field is observed to sustain the ion thermal pressure-gradient in the FRC without the internal structure; however, the radial electric field is not sufficient to sustain the increased ion thermal pressure-gradient in the FRC with the internal structure. Spontaneously driven azimuthal ion flow will be accountable for the imbalance of the radial pressure which is modified by the internal structure.

  13. High-pressure crystal growth and magnetic and electrical properties of the quasi-one dimensional osmium oxide Na2OsO4

    International Nuclear Information System (INIS)

    Shi, Y.G.; Guo, Y.F.; Yu, S.; Arai, M.; Belik, A.A.; Sato, A.; Yamaura, K.; Takayama-Muromachi, E.

    2010-01-01

    Na 2 OsO 4 crystals were grown by a NaCl flux method under high pressure. It crystallizes in the Ca 2 IrO 4 -type structure without having additional elements or metal vacancies, which are usually accommodated. It appears that Na 2 OsO 4 is a metal-stoichiometric Ca 2 IrO 4 -type compound never been synthesized to date. Na 2 OsO 4 has the octahedral environment of Os 6+ O 6 so that the electronic configuration is 5d 2 , suggesting the magnetic S=1 ground state. However, magnetization, electrical resistivity, and specific heat measurements indicated that the non-magnetic S=0 state is much likely for Na 2 OsO 4 than the S=1 state. Band structure calculations and the structure analysis found that the disagreement is probably due to the statically uniaxial compression of the OsO 6 octahedra, resulting in splitting of the t 2 g band. - Graphical abstract: Na 2 OsO 4 crystals were grown by a NaCl flux method under high pressure. It crystallizes in the Ca 2 IrO 4 -type structure comprising infinite Os 6+ O 6 octahedra (5d 2 ) chains. The crystal growth, the crystal structure, and the magnetic and electrical properties are reported.

  14. Combining structure, governance and context : A configurational approach to network effectiveness

    NARCIS (Netherlands)

    Raab, J.; Mannak, R.S.; Cambré, B.

    2015-01-01

    This study explores the way in which network structure (network integration), network context (resource munificence and stability), and network governance mode relate to net -work effectiveness. The model by Provan and Milward (Provan, Keith G., and H. Brinton Milward. 1995. A preliminary theory of

  15. High pressure behaviour of uranium mono pnictides

    International Nuclear Information System (INIS)

    Pagare, Gitanjali; Ojha, Poonam; Sanyal, S.P.; Aynyas, Mahendra

    2006-01-01

    The pressure induced structural phase transition of three actinide mono pnictides AX (A=U and X=As, Sb, Bi), have been studied theoretically using two body interionic potential with necessary modifications to include the effect of Coulomb screening by the delocalized 5f electrons of the actinide (uranium) ion. The peculiar properties of these compounds have been interpreted in terms of the hybridization of f electrons with the conduction band. The calculated compression curves are compared with the experimental results. These compounds exhibits first order crystallographic phase transition from their NaCl (B 1 ) phase to CsCl (B 2 ) phase at 17GPa, 9.5GPa and 5.3 GPa respectively. The NaCl phase possesses lower energy than CsCl phase and stable at ambient pressure. (author)

  16. Barents Sea Paleozoic basement and basin configurations: Crustal structure from deep seismic and potential field data

    Science.gov (United States)

    Aarseth, Iselin; Mjelde, Rolf; Breivik, Asbjørn Johan; Huismans, Ritske; Faleide, Jan Inge

    2016-04-01

    The Barents Sea is underlain by at least two different basement domains; the Caledonian in the west and the Timanian in the east. The transition between these two domains is not well constrained and contrasting interpretations have been published recently. Interpretations of new high-quality magnetic data covering most of the SW Barents Sea has challenged the Late Paleozoic basin configurations in the western and central Barents Sea as outlined in previous studies. Two regional ocean bottom seismic (OBS) profiles were acquired in 2014. This new dataset crosses the two major directions of Caledonian deformation proposed by different authors: N-S direction and SW-NE direction. Of particular importance are the high velocity anomalies related to Caledonian eclogites, revealing the location of Caledonian suture zones in the northern Barents Sea. One of the main objectives with this project is to locate the main Caledonian suture in the western Barents Sea, as well as the possible Barentsia-Baltica suture postulated further eastwards. The collapse of the Caledonian mountain range predominantly along these suture zones is expected to be tightly linked to the deposition of large thicknesses of Devonian erosional products, and later rifting is expected to be influenced by inheritance of Caledonian trends. The P-wave travel-time modelling is done by use of a combined ray-tracing and inversion scheme, and gravity- and magnetic modelling will be used to augment the seismic model. The preliminary results indicate high P-wave velocities (mostly over 4 km/s) close to the seafloor as well as high velocity (around 6 km/s) zones at shallow depths which are interpreted as volcanic sills. The crustal transects reveal areas of complex geology and velocity inversions. A low seismic impedance contrast between the sedimentary section and top crystalline basement makes identification of this interface uncertain. Depth to Moho mostly lies around 30 km, except in an area of rapid change in

  17. High-pressure phases of S, Se, and P hydrides and their superconducting properties. Predictions from ab-initio theory

    Energy Technology Data Exchange (ETDEWEB)

    Gross, E.K.U. [Max Planck Institute of Microstructure Physics, Halle (Saale) (Germany)

    2016-07-01

    The quest for novel high-temperature superconductors in the family of hydrogen-rich compounds has recently been crowned with the experimental discovery of a record critical temperature of 190 K in a hydrogen-sulfur compound at 200 GPa. In the present contribution, we investigate the phase diagram of the H-S system, comparing the stability of H{sub n}S (n = 1,2,3,4) by means of the minima hopping method for structure prediction. Our extensive crystal structure search confirms the H{sub 3}S stoichiometry as the most stable configuration at high pressure. Superconducting properties are calculated using the fully ab-initio parameter-free approach of density functional theory for superconductors. We find a T{sub c} of 180 K at 200 GPa, in excellent agreement with experiment. We also show that Se-H has a phase diagram similar to its sulfur counterpart. We predict H{sub 3}Se to be superconducting at temperatures higher than 120 K at 100 GPa. We furthermore investigate the phase diagram of PH{sub n} (n = 1,2,3,4,5,6). The results of our crystal-structure search do not support the existence of thermodynamically stable PH{sub n} compounds, which exhibit a tendency for elemental decomposition at high pressure. Although the lowest energy phases of PH{sub n=1,2,3} display T{sub c} values comparable to experiment, it remains uncertain if the measured values of T{sub c} can be fully attributed to a phase-pure compound of PH{sub n}.

  18. Future directions in high-pressure neutron diffraction

    Science.gov (United States)

    Guthrie, M.

    2015-04-01

    The ability to manipulate structure and properties using pressure has been well known for many centuries. Diffraction provides the unique ability to observe these structural changes in fine detail on lengthscales spanning atomic to nanometre dimensions. Amongst the broad suite of diffraction tools available today, neutrons provide unique capabilities of fundamental importance. However, to date, the growth of neutron diffraction under extremes of pressure has been limited by the weakness of available sources. In recent years, substantial government investments have led to the construction of a new generation of neutron sources while existing facilities have been revitalized by upgrades. The timely convergence of these bright facilities with new pressure-cell technologies suggests that the field of high-pressure (HP) neutron science is on the cusp of substantial growth. Here, the history of HP neutron research is examined with the hope of gleaning an accurate prediction of where some of these revolutionary capabilities will lead in the near future. In particular, a dramatic expansion of current pressure-temperature range is likely, with corresponding increased scope for extreme-conditions science with neutron diffraction. This increase in coverage will be matched with improvements in data quality. Furthermore, we can also expect broad new capabilities beyond diffraction, including in neutron imaging, small angle scattering and inelastic spectroscopy.

  19. Application of ultra high pressure (UHP) in starch chemistry.

    Science.gov (United States)

    Kim, Hyun-Seok; Kim, Byung-Yong; Baik, Moo-Yeol

    2012-01-01

    Ultra high pressure (UHP) processing is an attractive non-thermal technique for food treatment and preservation at room temperature, with the potential to achieve interesting functional effects. The majority of UHP process applications in food systems have focused on shelf-life extension associated with non-thermal sterilization and a reduction or increase in enzymatic activity. Only a few studies have investigated modifications of structural characteristics and/or protein functionalities. Despite the rapid expansion of UHP applications in food systems, limited information is available on the effects of UHP on the structural and physicochemical properties of starch and/or its chemical derivatives included in most processed foods as major ingredients or minor additives. Starch and its chemical derivatives are responsible for textural and physical properties of food systems, impacting their end-use quality and/or shelf-life. This article reviews UHP processes for native (unmodified) starch granules and their effects on the physicochemical properties of UHP-treated starch. Furthermore, functional roles of UHP in acid-hydrolysis, hydroxypropylation, acetylation, and cross-linking reactions of starch granules, as well as the physicochemical properties of UHP-assisted starch chemical derivatives, are discussed.

  20. In Situ Raman Study of Liquid Water at High Pressure.

    Science.gov (United States)

    Romanenko, Alexandr V; Rashchenko, Sergey V; Goryainov, Sergey V; Likhacheva, Anna Yu; Korsakov, Andrey V

    2018-06-01

    A pressure shift of Raman band of liquid water (H 2 O) may be an important tool for measuring residual pressures in mineral inclusions, in situ barometry in high-pressure cells, and as an indicator of pressure-induced structural transitions in H 2 O. However, there was no consensus as to how the broad and asymmetric water Raman band should be quantitatively described, which has led to fundamental inconsistencies between reported data. In order to overcome this issue, we measured Raman spectra of H 2 O in situ up to 1.2 GPa using a diamond anvil cell, and use them to test different approaches proposed for the description of the water Raman band. We found that the most physically meaningful description of water Raman band is the decomposition into a linear background and three Gaussian components, associated with differently H-bonded H 2 O molecules. Two of these components demonstrate a pronounced anomaly in pressure shift near 0.4 GPa, supporting ideas of structural transition in H 2 O at this pressure. The most convenient approach for pressure calibration is the use of "a linear background + one Gaussian" decomposition (the pressure can be measured using the formula P (GPa) = -0.0317(3)·Δν G (cm -1 ), where Δν G represents the difference between the position of water Raman band, fitted as a single Gaussian, in measured spectrum and spectrum at ambient pressure).