WorldWideScience

Sample records for accompanying high-pressure phase

  1. Pressure-induced irreversible metallization accompanying the phase transitions in S b2S3

    Science.gov (United States)

    Dai, Lidong; Liu, Kaixiang; Li, Heping; Wu, Lei; Hu, Haiying; Zhuang, Yukai; Yang, Linfei; Pu, Chang; Liu, Pengfei

    2018-01-01

    We have revealed S b2S3 to have two phase transitions and to undergo metallization using a diamond anvil cell at around 5.0, 15.0, and 34.0 GPa, respectively. These results were obtained on the basis of high-pressure Raman spectroscopy, temperature-dependent conductivity measurements, atomic force microscopy, high-resolution transmission electron microscopy, and first-principles calculations. The first phase transition at ˜5.0 GPa is an isostructural phase transition, which is manifested in noticeable changes in five Raman-active modes and the slope of the conductivity because of a change in the electronic structure. The second pressure-induced phase transition was characterized by a discontinuous change in the slope of conductivity and a new low-intensity Raman mode at ˜15.0 GPa . Furthermore, a semiconductor-to-metal transition was found at ˜34.0 GPa , which was accompanied by irreversible metallization, and it could be attributed to the permanently plastic deformation of the interlayer spacing. This high-pressure behavior of S b2S3 will help us to understand the universal crystal structure evolution and electrical characteristics for A2B3 -type compounds, and to facilitate their application in electronic devices.

  2. Moessbauer study of phase transitions under high hydrostatic pressures. 1

    International Nuclear Information System (INIS)

    Kapitanov, E.V.; Yakovlev, E.N.

    1979-01-01

    Experimental results of the hydrostatic pressure influence on Moessbauer spectrum parameters are obtained over the pressure range including the area of structural phase transition. A linear increase of the Moessbauer effect probability (recoilless fraction) is accompanied by a linear decrease of the electron density at tin nuclei within the pressure range foregoing the phase transition. The electric resistance and the recoilless fraction of the new phase of Mg 2 Sn are lower, but the electron density at tin nuclei is greater than the initial phase ones. Hydrostatic conditions allow to fix clearly the diphasic transition area and to determine the influence of the pressure on the Moessbauer line position and on the recoilless fraction of the high pressure phase. The phase transition heat Q = 415 cal mol -1 is calculated using recoilless fractions of the high and low pressure phases at 25 kbar. The present results are qualitatively and quantitatively different from the results, obtained at nonhydrostatic conditions. (author)

  3. 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...

  4. 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

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. Phase transformations in chalkogenides of germanium subgroup elements and in alloys on their base at high pressures

    International Nuclear Information System (INIS)

    Skums, V.F.; Skoropanov, A.S.; Vecher, A.A.

    1990-01-01

    An attempt was made to systematize and analyze the available data on behaviour of chalkogenides of germanium subgroup elements and their alloys at high pressures, as applied to the problem of their use as reference materials for pressure determination. It is shown that phase transformations, accompanied by sharp change of electric resistance, are observed in chalkogenides of cubic and rhombohedral structures (lead, tin (SnTe) and germanium (GeTe)) under the effect of high pressures. It was established that electric resistance in the region of phase transformation (electric signal) depended on the type and concentration of current carriers: electric sigual grew with decrease of current carrier concentration; substances with p-type of conductivity were characterized by lower electric signal, as compared to substances with n-conductivety

  10. 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.

  11. 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)

  12. 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)

  13. 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.)

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

    Science.gov (United States)

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

    2016-01-01

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

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  16. Solid gas reaction phase diagram under high gas pressure

    International Nuclear Information System (INIS)

    Ishizaki, K.

    1992-01-01

    This paper reports that to evaluate which are the stable phases under high gas pressure conditions, a solid-gas reaction phase diagram under high gas pressure (HIP phase diagram) has been proposed by the author. The variables of the diagram are temperature, reactant gas partial pressure and total gas pressure. Up to the present time the diagrams have been constructed using isobaric conditions. In this work, the stable phases for a real HIP process were evaluated assuming an isochoric condition. To understand the effect of the total gas pressure on stability is of primary importance. Two possibilities were considered and evaluated, those are: the total gas pressure acts as an independent variable, or it only affects the fugacity values. The results of this work indicate that the total gas pressure acts as an independent variable, and in turn also affects the fugacity values

  17. 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

  18. A viscosity measurement during the high pressure phase transition in triolein

    International Nuclear Information System (INIS)

    Siegoczynski, R M; Rostocki, A J; Kielczynski, P; Szalewski, M

    2008-01-01

    The high-pressure properties of triolein, a subject of extensive research at the Faculty of Physics of Warsaw University of Technology (WUT) have been enhanced by the results of viscosity measurement within the pressure range up to 0.8 GPa. For the measurement the authors have adopted a new ultrasonic method based on Bleustein-Gulyaev waves, successfully developed earlier for the low pressures in the Section of Acoustoelectronics of the Institute of Fundamental Technological Research. The measurements have shown: 1. Exponential rise of viscosity with pressure up to 0.5 GPa. 2. Extraordinary increment of viscosity at constant pressure during phase transition. 3. Further exponential rise of viscosity with pressure of the high-pressure phase of triolein. 4. The pressure exponents of the viscosity of both phases were different (the high-pressure phase had much smaller exponent). 5. The decomposition of the high pressure phase due to the slow decompression have shown very large hysteresis of viscosity on pressure dependence

  19. Effect of pressure on the selectivity of polymeric C18 and C30 stationary phases in reversed-phase liquid chromatography. Increased separation of isomeric fatty acid methyl esters, triacylglycerols, and tocopherols at high pressure.

    Science.gov (United States)

    Okusa, Kensuke; Iwasaki, Yuki; Kuroda, Ikuma; Miwa, Shohei; Ohira, Masayoshi; Nagai, Toshiharu; Mizobe, Hoyo; Gotoh, Naohiro; Ikegami, Tohru; McCalley, David V; Tanaka, Nobuo

    2014-04-25

    A high-density, polymeric C18 stationary phase (Inertsil ODS-P) or a polymeric C30 phase (Inertsil C30) provided improved resolution of the isomeric fatty acids (FAs), FA methyl esters (FAMEs), triacylglycerols (TAGs), and tocopherols with an increase in pressure of 20-70MPa in reversed-phase HPLC. With respect to isomeric C18 FAMEs with one cis-double bond, ODS-P phase was effective for recognizing the position of a double bond among petroselinic (methyl 6Z-octadecenoate), oleic (methyl 9Z-octadecenoate), and cis-vaccenic (methyl 11Z-octadecenoate), especially at high pressure, but the differentiation between oleic and cis-vaccenic was not achieved by C30 phase regardless of the pressure. A monomeric C18 phase (InertSustain C18) was not effective for recognizing the position of the double bond in monounsaturated FAME, while the separation of cis- and trans-isomers was achieved by any of the stationary phases. The ODS-P and C30 phases provided increased separation for TAGs and β- and γ-tocopherols at high pressure. The transfer of FA, FAME, or TAG molecules from the mobile phase to the ODS-P stationary phase was accompanied by large volume reduction (-30∼-90mL/mol) resulting in a large increase in retention (up to 100% for an increase of 50MPa) and improved isomer separation at high pressure. For some isomer pairs, the ODS-P and C30 provided the opposite elution order, and in each case higher pressure improved the separation. The two stationary phases showed selectivity for the isomers having rigid structures, but only the ODS-P was effective for differentiating the position of a double bond in monounsaturated FAMEs. The results indicate that the improved isomer separation was provided by the increased dispersion interactions between the solute and the binding site of the stationary phase at high pressure. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Elasticity of methane hydrate phases at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Beam, Jennifer; Yang, Jing; Liu, Jin [Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Liu, Chujie [Laboratory of Seismology and Physics of Earth’s Interior, School of Earth and Space Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Lin, Jung-Fu, E-mail: afu@jsg.utexas.edu [Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Center for High Pressure Science and Advanced Technology Research (HPSTAR), Shanghai 201203 (China)

    2016-04-21

    Determination of the full elastic constants (c{sub ij}) of methane hydrates (MHs) at extreme pressure-temperature environments is essential to our understanding of the elastic, thermodynamic, and mechanical properties of methane in MH reservoirs on Earth and icy satellites in the solar system. Here, we have investigated the elastic properties of singe-crystal cubic MH-sI, hexagonal MH-II, and orthorhombic MH-III phases at high pressures in a diamond anvil cell. Brillouin light scattering measurements, together with complimentary equation of state (pressure-density) results from X-ray diffraction and methane site occupancies in MH from Raman spectroscopy, were used to derive elastic constants of MH-sI, MH-II, and MH-III phases at high pressures. Analysis of the elastic constants for MH-sI and MH-II showed intriguing similarities and differences between the phases′ compressional wave velocity anisotropy and shear wave velocity anisotropy. Our results show that these high-pressure MH phases can exhibit distinct elastic, thermodynamic, and mechanical properties at relevant environments of their respective natural reservoirs. These results provide new insight into the determination of how much methane exists in MH reservoirs on Earth and on icy satellites elsewhere in the solar system and put constraints on the pressure and temperature conditions of their environment.

  1. High-pressure Raman spectroscopy of phase change materials

    Energy Technology Data Exchange (ETDEWEB)

    Hsieh, Wen-Pin, E-mail: wphsieh@stanford.edu; Mao, Wendy L. [SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, California 94025 (United States); Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305 (United States); Zalden, Peter [SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, California 94025 (United States); Wuttig, Matthias [I. Physikalisches Institut (IA), RWTH Aachen University, 52056 Aachen (Germany); JARA – Fundamentals of Future Information Technology, RWTH Aachen University, 52056 Aachen (Germany); Lindenberg, Aaron M. [SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, California 94025 (United States); Department of Materials Science and Engineering, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, PULSE Institute, Menlo Park, California 94025 (United States)

    2013-11-04

    We used high-pressure Raman spectroscopy to study the evolution of vibrational frequencies of the phase change materials (PCMs) Ge{sub 2}Sb{sub 2}Te{sub 5}, GeSb{sub 2}Te{sub 4}, and SnSb{sub 2}Te{sub 4}. We found that the critical pressure for triggering amorphization in the PCMs decreases with increasing vacancy concentration, demonstrating that the presence of vacancies, rather than differences in the atomic covalent radii, is crucial for pressure-induced amorphization in PCMs. Compared to the as-deposited amorphous phase, the pressure-induced amorphous phase has a similar vibrational spectrum but requires much lower laser power to transform into the crystalline phase, suggesting different kinetics of crystallization, which may have implications for applications of PCMs in non-volatile data storage.

  2. T- P Phase Diagram of Nitrogen at High Pressures

    Science.gov (United States)

    Algul, G.; Enginer, Y.; Yurtseven, H.

    2018-05-01

    By employing a mean field model, calculation of the T- P phase diagram of molecular nitrogen is performed at high pressures up to 200 GPa. Experimental data from the literature are used to fit a quadratic function in T and P, describing the phase line equations which have been derived using the mean field model studied here for N 2, and the fitted parameters are determined. Our model study gives that the observed T- P phase diagram can be described satisfactorily for the first-order transitions between the phases at low as well as high pressures in nitrogen. Some thermodynamic quantities can also be predicted as functions of temperature and pressure from the mean field model studied here and they can be compared with the experimental data.

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

    Science.gov (United States)

    Smith, Spencer; Montgomery, Jeffrey; Vohra, Yogesh

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

  4. High-pressure phase transition and phase diagram of gallium arsenide

    Science.gov (United States)

    Besson, J. M.; Itié, J. P.; Polian, A.; Weill, G.; Mansot, J. L.; Gonzalez, J.

    1991-09-01

    Under hydrostatic pressure, cubic GaAs-I undergoes phase transitions to at least two orthorhombic structures. The initial phase transition to GaAs-II has been investigated by optical-transmittance measurements, Raman scattering, and x-ray absorption. The structure of pressurized samples, which are retrieved at ambient, has been studied by x-ray diffraction and high-resolution diffraction microscopy. Various criteria that define the domain of stability of GaAs-I are examined, such as the occurrence of crystalline defects, the local variation in atomic coordination number, or the actual change in crystal structure. These are shown not to occur at the same pressure at 300 K, the latter being observable only several GPa above the actual thermodynamic instability pressure of GaAs-I. Comparison of the evolution of these parameters on increasing and decreasing pressure locates the thermodynamic transition region GaAs-I-->GaAs-II at 12+/-1.5 GPa and at 300 K that is lower than generally reported. The use of thermodynamic relations around the triple point, and of regularities in the properties of isoelectronic and isostructural III-V compounds, yields a phase diagram for GaAs which is consistent with this value.

  5. 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)

  6. High-pressure phase transitions - Examples of classical predictability

    Science.gov (United States)

    Celebonovic, Vladan

    1992-09-01

    The applicability of the Savic and Kasanin (1962-1967) classical theory of dense matter to laboratory experiments requiring estimates of high-pressure phase transitions was examined by determining phase transition pressures for a set of 19 chemical substances (including elements, hydrocarbons, metal oxides, and salts) for which experimental data were available. A comparison between experimental and transition points and those predicted by the Savic-Kasanin theory showed that the theory can be used for estimating values of transition pressures. The results also support conclusions obtained in previous astronomical applications of the Savic-Kasanin theory.

  7. Pressure induced phase transitions in ceramic compounds containing tetragonal zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Sparks, R.G.; Pfeiffer, G.; Paesler, M.A.

    1988-12-01

    Stabilized tetragonal zirconia compounds exhibit a transformation toughening process in which stress applied to the material induces a crystallographic phase transition. The phase transition is accompanied by a volume expansion in the stressed region thereby dissipating stress and increasing the fracture strength of the material. The hydrostatic component of the stress required to induce the phase transition can be investigated by the use of a high pressure technique in combination with Micro-Raman spectroscopy. The intensity of Raman lines characteristic for the crystallographic phases can be used to calculate the amount of material that has undergone the transition as a function of pressure. It was found that pressures on the order of 2-5 kBar were sufficient to produce an almost complete transition from the original tetragonal to the less dense monoclinic phase; while a further increase in pressure caused a gradual reversal of the transition back to the original tetragonal structure.

  8. 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

  9. Moessbauer high pressure and magnetic field studies of the superconductor FeSe

    Energy Technology Data Exchange (ETDEWEB)

    Ksenofontov, Vadim; Felser, Claudia [Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg - University, Mainz (Germany); Wortmann, Gerhard [Department of Physics, University of Paderborn, Paderborn (Germany); Trojan, Ivan; Palasyuk, Taras; Medvedev, Sergey; Eremets, Michail [Max-Planck-Institute for Chemistry, Mainz (Germany); McQueen, Tyrel M.; Cava, Richard J. [Department of Chemistry, Princeton University, Princeton (United States)

    2010-07-01

    Superconducting FeSe has been investigated by Moessbauer spectroscopy applying high pressure and strong external magnetic fields. It was found that pressure-induced structural phase transition between tetragonal and hexagonal modifications is accompanied by increased distortion of local surrounding of Fe atoms. Appearance of the hexagonal phase above 7.2 GPa is accompanied by degradation of superconducting properties of FeSe. Low-temperature measurements demonstrated that the ground states in both orthorhombic and hexagonal phases of FeSe are nonmagnetic. Moessbauer measurements in the external magnetic field below transition to the superconducting state revealed zero electron spin density on Fe atoms. Interpretation of Moessbauer spectra of FeSe in the Shubnikov phase is discussed.

  10. Quenching ilmenite with a high-temperature and high-pressure phase using super-high-energy ball milling.

    Science.gov (United States)

    Hashishin, Takeshi; Tan, Zhenquan; Yamamoto, Kazuhiro; Qiu, Nan; Kim, Jungeum; Numako, Chiya; Naka, Takashi; Valmalette, Jean Christophe; Ohara, Satoshi

    2014-04-25

    The mass production of highly dense oxides with high-temperature and high-pressure phases allows us to discover functional properties that have never been developed. To date, the quenching of highly dense materials at the gramme-level at ambient atmosphere has never been achieved. Here, we provide evidence of the formation of orthorhombic Fe2TiO4 from trigonal FeTiO3 as a result of the high-temperature (>1250 K) and high-pressure (>23 GPa) condition induced by the high collision energy of 150 gravity generated between steel balls. Ilmenite was steeply quenched by the surrounding atmosphere, when iron-rich ilmenite (Fe2TiO4) with a high-temperature and high-pressure phase was formed by planetary collisions and was released from the collision points between the balls. Our finding allows us to infer that such intense planetary collisions induced by high-energy ball milling contribute to the mass production of a high-temperature and high-pressure phase.

  11. 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.

  12. Magnetic phase diagram of Ce2Fe17 under high pressures in high magnetic fields

    International Nuclear Information System (INIS)

    Ishikawa, Fumihiro; Goto, Tsuneaki; Fujii, Hironobu

    2003-01-01

    The magnetization of Ce 2 Fe 17 was precisely measured under high pressures up to 1.2 GPa in magnetic fields up to 18 T. The magnetic phase diagram in the B-T plane is determined at 0, 0.3, 0.4, 0.6, 0.9 and 1.2 GPa. At 0 GPa, five magnetic phases exist and the application of high pressure produces two additional magnetic phases. The shape of the phase diagram changes drastically with increasing pressure

  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. Pressure-induced phase transition in C sub 6 O sub 2 I sub 4

    CERN Document Server

    Nakayama, A; Takemura, K; Aoki, K; Carlon, R P

    2002-01-01

    Powder x-ray diffraction measurements on iodanil (C sub 6 O sub 2 I sub 4) have been carried out at pressures up to 39 GPa at room temperature with a diamond-anvil cell under the best hydrostatic conditions using helium as the pressure-transmitting medium. The diffraction patterns up to 23.3 GPa were fitted with a space group P 2 sub 1 /c. New peaks appeared above 26.8 GPa and their intensities increased with increasing pressure while the original ones observed for the low-pressure phase were gradually depressed. This phase transition was accompanied with a mixed state of low- and high-pressure phases over the wide pressure range between 26.8 and at least 39 GPa.

  15. 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.

  16. Five-dimensional visualization of phase transition in BiNiO3 under high pressure

    International Nuclear Information System (INIS)

    Liu, Yijin; Wang, Junyue; Yang, Wenge; Azuma, Masaki; Mao, Wendy L.

    2014-01-01

    Colossal negative thermal expansion was recently discovered in BiNiO 3 associated with a low density to high density phase transition under high pressure. The varying proportion of co-existing phases plays a key role in the macroscopic behavior of this material. Here, we utilize a recently developed X-ray Absorption Near Edge Spectroscopy Tomography method and resolve the mixture of high/low pressure phases as a function of pressure at tens of nanometer resolution taking advantage of the charge transfer during the transition. This five-dimensional (X, Y, Z, energy, and pressure) visualization of the phase boundary provides a high resolution method to study the interface dynamics of high/low pressure phase

  17. Study on flow regimes of high-pressure and dense-phase pneumatic conveying

    International Nuclear Information System (INIS)

    Lu Peng; Chen Xiaoping; Liang Cai; Pu Wenhao; Zhou Yun; Xu Pan; Zhao Changsui

    2009-01-01

    High-pressure and dense-phase pneumatic conveying of pulverized coal is a key technology in the field of large-scale entrained bed coal gasification. Flow regime plays an important role in two-phase flow because it affects not only flow behavior and safety operation, but also the reliability of practical processes. Few references and experiences in high-pressure and dense-phase conveying are available, especially for the flow regimes. And because of the high stickiness and electrostatic attraction of pulverized coal to the pipe wall, it is very difficult to make out the flow regimes in the conveying pipe by visualization method. Thus quartz powder was chosen as the conveyed material to study the flow regime. High-speed digital video camera was employed to photograph the flow patterns. Experiments were conducted on a pilot scale experimental setup at the pressure up to 3.6MPa. With the decrease in superficial gas velocity, three distinguishable flow regimes were observed: stratified flow, dune flow and plug flow. The characteristics of pressure traces acquired by high frequency response pressure transmitter and their EMD (Empirical Mode Decomposition) characteristics were correlated strongly with the flow regimes. Combining high-speed photography and pressure signal analysis together can make the recognition of flow patterns in the high-pressure and dense-phase pneumatic conveying system more accurate. The present work will lead to better understanding of the flow regime transition under high-pressure.

  18. Phase diagram and equation of state of TiH2 at high pressures and high temperatures

    International Nuclear Information System (INIS)

    Endo, Naruki; Saitoh, Hiroyuki; Machida, Akihiko; Katayama, Yoshinori; Aoki, Katsutoshi

    2013-01-01

    Highlights: ► We determined the phase diagram of TiH 2 at high pressures and high temperatures. ► Compression induced stain inhibited the phase transition from the bct to fcc phase. ► The phase boundary was appropriately determined using a sample with heat treatment. ► The high temperature Birch–Murnaghan equation of state of fcc TiH 2 was firstly determined. - Abstract: We determined the phase diagram and the equation of state (EoS) of TiH 2 at high pressures up to 8.7 GPa and high temperatures up to 600 °C by in situ synchrotron radiation X-ray diffraction measurements. Compression induced strain inhibited the phase transition from the low-temperature bct phase to the high-temperature fcc phase, making the phase diagram difficult to determine. However, heating around 600 °C relieved the strain, and the phase boundary between the bct and fcc phases was elucidated. The phase transition temperature at ambient pressure increased from around room temperature to 200 °C at 8.7 GPa. The high temperature Birch–Murnaghan EoS was determined for the fcc phase. With the pressure derivative of the bulk modulus K′ 0 = 4.0, the following parameters were obtained: ambient bulk modulus K 0 = 97.7 ± 0.2 GPa, ambient unit cell of the fcc phase V 0 = 88.57 ± 0.02 Å 3 , temperature derivative of the bulk modulus at constant pressure (∂K/∂T) P = −0.01 ± 0.02, and volumetric thermal expansivity α = a + bT with a = 2.62 ± 1.4 × 10 −5 and b = 5.5 ± 4.5 × 10 −8 . K 0 of fcc TiH 2 was close to those for pure Ti and bct TiH 2 reported in previous studies.

  19. 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.

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

    DEFF Research Database (Denmark)

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

    1998-01-01

    We report the results of a combined experimental and theoretical investigation on the stability and the volume behavior under hydrostatic pressure of the rocksalt (B1) phase of ZnO. Synchrotron-radiation x-ray powder-diffraction data are obtained from 0 to 30 GPa. Static simulations of the ZnO B1...... phase are performed using the ab initio perturbed ion method and the local and nonlocal approximations to the density-functional theory. After the pressure induced transition from the wurtzite phase, we have found that a large fraction of the B1 high-pressure phase is retained when pressure is released....... The metastability of this ZnO polymorph is confirmed through the theoretical evaluation of the Hessian eigenvalues of a nine-parameter potential energy surface. This allows us to treat the experimental and theoretical pressure-volume data on an equal basis. In both cases, we have obtained values of the bulk modulus...

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

    Science.gov (United States)

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

    2017-02-20

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-11-15

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

  3. 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...

  4. Superconductivity of divalent Chevrel phases at very high pressures

    International Nuclear Information System (INIS)

    Yao, Y.S.; Guertin, R.P.; Hinks, D.G.; Jorgensen, J.; Capone II, D.W.

    1988-01-01

    The electrical resistivity and the superconducting transition temperatures were examined for three representative divalent Chevrel phase systems, SnMo 6 S 8 , EuMo 6 S 8 , and BaMo 6 S 8 , as a function of hydrostatic pressure to 2 GPa and in quasihydrostatic pressures to 10 GPa. In all systems, T/sub c/ is depressed to 0 K for sufficiently large pressures. For the Sn- and Eu-based systems, both highly purified samples and samples with controlled oxygen content were used. In an oxygenated SnMo 6 S 8 sample (less than 3% O 2 substituted for the S atoms) the pressure threshold and maximum T/sub c/ are 40% lower than in the pure sample, but for P>3.5 GPa the T/sub c/-P phase diagrams nearly coincide, with T/sub c/ reaching zero at an extrapolated pressure of about 12 GPa. In pure EuMo 6 S 8 , superconductivity appears only above a threshold pressure of about 1 GPa and is depressed to 0 K above 4.5 GPa. In an oxygenated sample the maximum T/sub c/ and the threshold pressure are depressed, and above about 3.5 GPa the T/sub c/-P phase diagrams coincide, as in the Sn-based system, although T/sub c/ is then rapidly depressed to 0 K at about 4.5 GPa. In a highly purified BaMo 6 S 8 sample superconductivity appears above about 2 GPa and is depressed to 0 K at extrapolated pressures above 12 GPa. A full transition to the zero-resistance superconducting state is observed in BaMo 6 S 8 . The data are discussed in terms of a model linking the rhombohedral-to-triclinic structural transition, the superconducting transition temperature, and the role of pressure in suppressing the structural transition

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-11-05

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

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  7. Phase transformations in cerium and thorium metals at ultra high pressures

    International Nuclear Information System (INIS)

    Vohra, Y.K.

    1991-01-01

    This paper reports on the role of pressure variable in phase transformation which has not been fully exploited in metallic elements and their alloys. The static compression of over 50% in volume can readily be obtained in most metals and this tremendous change in inter-atomic distances can lead to the formation of new exotic crystal structures. The pressure-induced electron transfer amongst existing electronic energy bands and the occupation of new bands are the driving forces in a rich variety of phase transformations. The modern high pressure diamond anvil cell techniques can produce calibrated static pressures of over 300 to 400 GPa range and this technology, when interfaced with the synchrotron radiation sources, can yield rapid structural information (1-3). These capabilities have given new impetus for investigation of phase transformations in metallic systems at extreme conditions of temperatures and pressures and in establishing phase boundaries at high pressures and high temperatures. Cerium (Ce) and thorium (Th) metals occupy special positions in the periodic table at the beginning of the 4-f lanthanide and 5-f, actinide series, respectively. Ce has one electron in the localized 4-f shell, apart from the three valence electrons. Th metal, on the other hand, has four valence electrons and an unoccupied 5-f band above the Fermi-energy at ambient conditions. In view of the unoccupied 5-f band, Th metal is normally regarded as a tetravalent transition metal like Ti, Zr, and Hf and its bonding and other electronic properties can be explained within the tetravalent transition metal framework. However, the application of ultra-high pressures causes the delocalization of the 4-f shell in Ce and it is believed that Ce above 0.8 GPa pressure is a 4-f band metal

  8. High-pressure phase diagrams of liquid CO2 and N2

    Science.gov (United States)

    Boates, Brian; Bonev, Stanimir

    2011-06-01

    The phase diagrams of liquid CO2 and N2 have been investigated using first-principles theory. Both materials exhibit transitions to conducting liquids at high temperatures (T) and relatively modest pressures (P). Furthermore, both liquids undergo polymerization phase transitions at pressures comparable to their solid counterparts. The liquid phase diagrams have been divided into several regimes through a detailed analysis of changes in bonding, as well as structural and electronic properties for pressures and temperatures up to 200 GPa and 10 000 K, respectively. Similarities and differences between the high- P and T behavior of these fluids will be discussed. Calculations of the Hugoniot are in excellent agreement with available experimental data. Work supported by NSERC, LLNL, and the Killam Trusts. Prepared by LLNL under Contract DE-AC52-07NA27344.

  9. 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)

  10. Anomalous phase transition of InN nanowires under high pressure

    International Nuclear Information System (INIS)

    Tang Shun-Xi; Zhu Hong-Yang; Jiang Jun-Ru; Wu Xiao-Xin; Dong Yun-Xuan; Zhang Jian; Cui Qi-Liang; Yang Da-Peng

    2015-01-01

    Uniform InN nanowires were studied under pressures up to 35.5 GPa by using in situ synchrotron radiation x-ray diffraction technique at room temperature. An anomalous phase transition behavior has been discovered. Contrary to the results in the literature, which indicated that InN undergoes a fully reversible phase transition from the wurtzite structure to the rocksalt type structure, the InN nanowires in this study unusually showed a partially irreversible phase transition. The released sample contained the metastable rocksalt phase as well as the starting wurtzite one. The experimental findings of this study also reveal the potentiality of high pressure techniques to synthesize InN nanomaterials with the metastable rocksalt type structure, in addition to the generally obtained zincblende type one. (paper)

  11. Structural and electronic properties of high pressure phases of lead chalcogenides

    Science.gov (United States)

    Petersen, John; Scolfaro, Luisa; Myers, Thomas

    2012-10-01

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

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

    CERN Document Server

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

    2002-01-01

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

  13. 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

  14. Evidence of new high-pressure magnetic phases in Fe-Pt Invar alloy

    International Nuclear Information System (INIS)

    Matsushita, M.; Endo, S.; Miura, K.; Ono, F.

    2003-01-01

    To investigate the magnetic properties of disordered Fe 70 Pt 30 Invar alloy under high pressure, measurements of the real part of the AC susceptibility (χ) were made under pressure up to 7.5 GPa in the temperature range 4.2-385 K using a cubic anvil high-pressure apparatus. The Curie temperature (T C ) decreased with increasing pressure, and then, two new high-pressure magnetic phases appeared. These results show that the ferromagnetism of Fe-Pt Invar alloy becomes weaker, and the antiferromagnetic interaction becomes dominant with increasing pressure

  15. High-pressure phases of CuI studied by 129I-Moessbauer spectroscopy

    International Nuclear Information System (INIS)

    Kaindl, G.; Nowik, I.; Frank, K.H.

    1992-01-01

    The results of an 129 I-Moessbauer study of the high-pressure phases of CuI at 4.2 K and for external pressures up to 71 kbar are reported. The isomer shift S and the electric quadrupole interaction E q are found to undergo large discontinuities at the crystallographic phase-transition pressures of ≅18 kbar from zinc-blende to rhombohedral structure and at ≅46 kbar from rhombohedral to tetragonal. The pressure coefficients of these hyperfine parameters are significantly different for the three phases (zinc-blende; rhombohedral; tetragonal): dS/dP=-3.3; =+1.5; =+2.5x10 -3 mm/s/kbar. These results cannot be explained in terms of a simple molecular-orbital picture; instead, they reflect pressure-induced variations of the halogen-p/metal-d hybridization in the valence bands of the various phases of CuI. (orig.)

  16. High pressure Raman scattering study on the phase stability of LuVO4

    International Nuclear Information System (INIS)

    Rao, Rekha; Garg, Alka B.; Sakuntala, T.; Achary, S.N.; Tyagi, A.K.

    2009-01-01

    High pressure Raman spectroscopic investigations have been carried out on rare earth orthovanadate LuVO 4 upto 26 GPa. Changes in the Raman spectrum around 8 GPa across the reported zircon to scheelite transition are investigated in detail and compared with those observed in other vanadates. Co-existence of the zircon and scheelite phases is observed over a pressure range of about 8-13 GPa. The zircon to scheelite transition is irreversible upon pressure release. Subtle changes are observed in the Raman spectrum above 16 GPa which could be related to scheelite ↔ fergusonite transition. Pressure dependencies of the Raman active modes in the zircon and the scheelite phases are reported. - Graphical abstract: Study of scheelite-fergusonite transition in RVO 4 by Raman spectroscopy is rare. Here we report Raman spectroscopic investigations of LuVO 4 at high pressure to obtain insight into nature of post-scheelite phases.

  17. 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.

  18. High pressure study of high-temperature superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Souliou, Sofia-Michaela

    2014-09-29

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

  19. High pressure study of high-temperature superconductors

    International Nuclear Information System (INIS)

    Souliou, Sofia-Michaela

    2014-01-01

    Raman data through the appearance of several new modes, allowing us to map in detail the (P,T) phase diagram and determine the transition line between the two phases. In the new phase, the renormalization of the buckling mode is completely suppressed, while no anomalies are observed in any of the other Raman active phonons. According to ab initio calculations, the coupling of the buckling mode to the electronic system is not significantly affected by the structural phase transition. The absence of phonon renormalizations in the presence of sizable electron-phonon coupling, indicate that, in contrast to earlier transport studies, YBa 2 Cu 4 O 8 is not superconducting anymore under hydrostatic pressures higher than 10 GPa. Finally we proceeded with the investigation of the high pressure structural and vibrational properties of SmFeAsO, a member of the ''1111'' family (space group P4/nmm) of the Fe-based superconductors, in which superconductivity is commonly induced either by substituting F/H for O or by applying high pressures on the parent magnetic compound. The magnetic transition of the undoped compound is accompanied with a tetragonal-to-orthorhombic structural distortion, both of which are commonly suppressed upon the emergence of superconductivity. In the SmFeAsO x F 1-x system while the magnetic transition is totally suppressed already at low doping levels, structural studies have reported either the gradual suppression of the orthorhombic distortion or its retention over a wide regime of the superconducting phase. We addressed this controversy using high pressure as an alternative tuning parameter to suppress the magneto-structural transition and induce superconductivity in the parent compound. Our high pressure, low temperature X-ray diffraction measurements on single crystals of SmFeAsO have revealed that the tetragonal-to-orthorhombic transition survives with the application of high pressures up to 85 kbars. In addition, our Raman data

  20. High-pressure protein crystallography of hen egg-white lysozyme

    Energy Technology Data Exchange (ETDEWEB)

    Yamada, Hiroyuki; Nagae, Takayuki [Nagoya University, Chikusa, Nagoya, Aichi 464-8603 (Japan); Watanabe, Nobuhisa, E-mail: nobuhisa@nagoya-u.jp [Nagoya University, Chikusa, Nagoya, Aichi 464-8603 (Japan); Nagoya University, Chikusa, Nagoya, Aichi 464-8603 (Japan)

    2015-04-01

    The crystal structure of hen egg-white lysozyme (HEWL) was analyzed under pressures of up to 950 MPa. The high pressure modified the conformation of the molecule and induced a novel phase transition in the tetragonal crystal of HEWL. Crystal structures of hen egg-white lysozyme (HEWL) determined under pressures ranging from ambient pressure to 950 MPa are presented. From 0.1 to 710 MPa, the molecular and internal cavity volumes are monotonically compressed. However, from 710 to 890 MPa the internal cavity volume remains almost constant. Moreover, as the pressure increases to 950 MPa, the tetragonal crystal of HEWL undergoes a phase transition from P4{sub 3}2{sub 1}2 to P4{sub 3}. Under high pressure, the crystal structure of the enzyme undergoes several local and global changes accompanied by changes in hydration structure. For example, water molecules penetrate into an internal cavity neighbouring the active site and induce an alternate conformation of one of the catalytic residues, Glu35. These phenomena have not been detected by conventional X-ray crystal structure analysis and might play an important role in the catalytic activity of HEWL.

  1. Magnetic phase diagram of UNi2Si2 under magnetic field and high-pressure

    International Nuclear Information System (INIS)

    Honda, F.; Oomi, G.; Svoboda, P.; Syshchenko, A.; Sechovsky, V.; Khmelevski, S.; Divis, M.; Andreev, A.V.; Takeshita, N.; Mori, N.; Menovsky, A.A.

    2001-01-01

    Measurements of electrical resistance under high pressure and neutron diffraction in high-magnetic field of single crystalline UNi 2 Si 2 have been performed. We have found the analogy between the p-T and B-T magnetic phase diagrams. It is also found that the propagation vector q Z of incommensurate antiferromagnetic phase decreases with increasing magnetic field. A new pronounced pressure-induced incommensurate-commensurate magnetic phase transition has been detected

  2. High pressure phase transitions in Europous oxide

    International Nuclear Information System (INIS)

    Kremser, D.T.

    1982-01-01

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

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

    Science.gov (United States)

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

    2017-12-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-11-28

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

  5. High-pressure phase relations and thermodynamic properties of CaAl 4Si 2O 11 CAS phase

    Science.gov (United States)

    Akaogi, M.; Haraguchi, M.; Yaguchi, M.; Kojitani, H.

    2009-03-01

    Phase relations in CaAl4Si2O11 were examined at 12-23 GPa and 1000-1800 °C by multianvil experiments. A three-phase mixture of grossular, kyanite and corundum is stable below about 13 GPa at 1000-1800 °C. At higher pressure and at temperature below about 1200 °C, a mixture of grossular, stishovite and corundum is stable, indicating the decomposition of kyanite. Above about 1200 °C, CaAl4Si2O11 CAS phase is stable at pressure higher than about 13 GPa. The triple point is placed at 14.7 GPa and 1280 °C. The equilibrium boundary of formation of CAS phase from the mixture of grossular, kyanite and corundum has a small negative slope, and that from the mixture of grossular, stishovite and corundum has a strongly negative slope, while the decomposition boundary of kyanite has a small positive slope. Enthalpies of the transitions were measured by high-temperature drop-solution calorimetry. The enthalpy of formation of CaAl4Si2O11 CAS phase from the mixture of grossular, kyanite and corundum was 139.5 ± 15.6 kJ/mol, and that from the mixture of grossular, stishovite and corundum was 94.2 ± 15.4 kJ/mol. The transition boundaries calculated using the measured enthalpy data were consistent with those determined by the high-pressure experiments. The boundaries in this study are placed about 3 GPa higher in pressure and about 200 °C lower in temperature than those by Zhai and Ito [Zhai, S., Ito, E., 2008. Phase relations of CaAl4Si2O11 at high-pressure and high-temperature with implications for subducted continental crust into the deep mantle. Phys. Earth Planet. Inter. 167, 161-167]. Combining the thermodynamic data measured in this study with those in the literature, dissociation boundary of CAS phase into a mixture of Ca-perovskite, corundum and stishovite and that of grossular into Ca-perovskite plus corundum were calculated to further constrain the stability field of CAS phase. The result suggests that the stability of CAS phase would be limited at the bottom of

  6. Oxygen-Rich Lithium Oxide Phases Formed at High Pressure for Potential Lithium-Air Battery Electrode.

    Science.gov (United States)

    Yang, Wenge; Kim, Duck Young; Yang, Liuxiang; Li, Nana; Tang, Lingyun; Amine, Khalil; Mao, Ho-Kwang

    2017-09-01

    The lithium-air battery has great potential of achieving specific energy density comparable to that of gasoline. Several lithium oxide phases involved in the charge-discharge process greatly affect the overall performance of lithium-air batteries. One of the key issues is linked to the environmental oxygen-rich conditions during battery cycling. Here, the theoretical prediction and experimental confirmation of new stable oxygen-rich lithium oxides under high pressure conditions are reported. Three new high pressure oxide phases that form at high temperature and pressure are identified: Li 2 O 3 , LiO 2 , and LiO 4 . The LiO 2 and LiO 4 consist of a lithium layer sandwiched by an oxygen ring structure inherited from high pressure ε-O 8 phase, while Li 2 O 3 inherits the local arrangements from ambient LiO 2 and Li 2 O 2 phases. These novel lithium oxides beyond the ambient Li 2 O, Li 2 O 2 , and LiO 2 phases show great potential in improving battery design and performance in large battery applications under extreme conditions.

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

    Science.gov (United States)

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

    2017-06-01

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

  8. 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

  9. Revealing properties of single-walled carbon nanotubes under high pressure

    CERN Document Server

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

    2002-01-01

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

  10. Metastable phase transformation and hcp-ω transformation pathways in Ti and Zr under high hydrostatic pressures

    International Nuclear Information System (INIS)

    Gao, Lei; Ding, Xiangdong; Sun, Jun; Lookman, Turab; Salje, E. K. H.

    2016-01-01

    The energy landscape of Zr at high hydrostatic pressure suggests that its transformation behavior is strongly pressure dependent. This is in contrast to the known transition mechanism in Ti, which is essentially independent of hydrostatic pressure. Generalized solid-state nudged elastic band calculations at constant pressure shows that α-Zr transforms like Ti only at the lowest pressure inside the stability field of ω-phase. Different pathways apply at higher pressures where the energy landscape contains several high barriers so that metastable states are expected, including the appearance of a transient bcc phase at ca. 23 GPa. The global driving force for the hcp-ω transition increases strongly with increasing pressure and reaches 23.7 meV/atom at 23 GPa. Much of this energy relates to the excess volume of the hcp phase compared with its ω phase.

  11. Metastable phase transformation and hcp-ω transformation pathways in Ti and Zr under high hydrostatic pressures

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Lei; Ding, Xiangdong, E-mail: dingxd@mail.xjtu.edu.cn, E-mail: ekhard@esc.cam.ac.uk; Sun, Jun [State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an 710049 (China); Lookman, Turab [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Salje, E. K. H., E-mail: dingxd@mail.xjtu.edu.cn, E-mail: ekhard@esc.cam.ac.uk [State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an 710049 (China); Department of Earth Sciences, University of Cambridge, Cambridge CB2 3EQ (United Kingdom)

    2016-07-18

    The energy landscape of Zr at high hydrostatic pressure suggests that its transformation behavior is strongly pressure dependent. This is in contrast to the known transition mechanism in Ti, which is essentially independent of hydrostatic pressure. Generalized solid-state nudged elastic band calculations at constant pressure shows that α-Zr transforms like Ti only at the lowest pressure inside the stability field of ω-phase. Different pathways apply at higher pressures where the energy landscape contains several high barriers so that metastable states are expected, including the appearance of a transient bcc phase at ca. 23 GPa. The global driving force for the hcp-ω transition increases strongly with increasing pressure and reaches 23.7 meV/atom at 23 GPa. Much of this energy relates to the excess volume of the hcp phase compared with its ω phase.

  12. Pressure-induced phase transformation of HfO2

    International Nuclear Information System (INIS)

    Arashi, H.

    1992-01-01

    This paper reports on the pressure dependence of the Raman spectra of HfO 2 that was measured by a micro-Raman technique using a single-crystal specimen in the pressure range from 0 to 10 GPa at room temperature. The symmetry assignment of Raman bands of the monoclinic phase was experimentally accomplished from the polarization measurements for the single crystal. With increased pressure, a phase transformation for the monoclinic phase took place at 4.3 ± 0.3 GPa. Nineteen Raman bands were observed for the high-pressure phase. The spectral structure of the Raman bands for the high-pressure phase was similar with those reported previously for ZrO 2 . The space group for the high pressure phase of HfO 2 was determined as Pbcm, which was the same as that of the high-pressure phase for ZrO 2 on the basis of the number and the spectral structure of the Raman bands

  13. Anomalous plastic flow of cerium near the isomorphic phase transformations under high hydrostatic pressure

    International Nuclear Information System (INIS)

    Witczak, Z.; Goncharova, V.A.

    1999-01-01

    Compression tests have been carried out on cerium specimens at room temperature (0.27 T m ) under high hydrostatic pressures up to 1.2 GPa. A strong increase of the yield strength was observed for both isomorphic γ and α phases at pressures approaching the γ ↔ α isomorphic phase transformations. That increase was in good agreement with the theory of dislocations when the dependence of elastic properties and a lattice parameter of cerium on pressure was applied to calculate the effect of pressure on the yield stress controlled by the edge dislocations. An anomalous strong decrease of the yield stress was observed in both γ and α phases in the vicinity of both γ ↔ α phase transformations. That phenomenon was explained as an effect of pressure induced new phase atoms through spreading the cores of edge dislocations. A complete disappearance of work hardening in both γ and α phases was also observed in the wide range of pressures. The influence of hydrostatic pressure on the energy of grain boundaries of both phases was considered to be responsible for that property. The ratio of the grain boundary energy to the Peierls energy is suggested to be a criterion of the work hardening ability of f.c.c. polycrystals

  14. High-pressure phase equilibria in the (carbon dioxide + 1-hexanol) system

    International Nuclear Information System (INIS)

    Secuianu, Catinca; Feroiu, Viorel; Geana, Dan

    2010-01-01

    (Vapour + liquid) equilibria (VLE) and (vapour + liquid + liquid) equilibria (VLLE) data for the (carbon dioxide + 1-hexanol) system were measured at (293.15, 303.15, 313.15, 333.15, and 353.15) K. Phase behaviour measurements were made in a high-pressure visual cell with variable volume, based on the static-analytic method. The pressure range under investigation was between (0.6 and 14.49) MPa. The Soave-Redlich-Kwong (SRK) equation of state (EOS) with classical van der Waals mixing rules (two-parameters conventional mixing rule, 2PCMR), was used in a semi-predictive approach, in order to represent the complex phase behaviour (critical curve, LLV line, isothermal VLE, LLE, and VLLE) of the system. The topology of phase behaviour is reasonably well predicted.

  15. 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

  16. Phase transition and water incorporation into Eu2Sn2O7 pyrochlore at high pressure

    Science.gov (United States)

    Zhang, F. X.; Lang, M.; Ewing, R. C.

    2016-04-01

    Structural changes of europium stannate pyrochlore, Eu2Sn2O7, have been investigated at high pressures with in situ Raman spectroscopy, photoluminescence (PL), and synchrotron X-ray diffraction (XRD) techniques. The XRD measurements suggest that a pressure-induced phase transition starts at 34.4 GPa. The PL spectrum from Eu3+ cations also suggests a phase transition above 36 GPa. XRD analysis shows that the unit cell of the cubic phase deviates from the equation of state at pressures above 23.8 GPa. This is due to the incorporation of water from the pressure medium in the structure at high pressures, which is confirmed by optical spectroscopy measurements.

  17. Various high precision measurements of pressure in atomic energy industry

    International Nuclear Information System (INIS)

    Aritomi, Masanori; Inoue, Akira; Hosoma, Takashi; Tanaka, Izumi; Gabane, Tsunemichi.

    1987-01-01

    As for the pressure measurement in atomic energy industry, it is mostly the measurement using differential pressure transmitters and pressure transmitters for process measurement with the general accuracy of measurement of 0.2 - 0.5 % FS/year. However, recently for the development of nuclear fusion reactors and the establishment of nuclear fuel cycle accompanying new atomic energy technology, there are the needs of the pressure measurement having higher accuracy of 0.01 % FS/year and high resolution, and quartz vibration type pressure sensors appeared. New high accuracy pressure measurement techniques were developed by the advance of data processing and the rationalization of data transmission. As the results, the measurement of the differential pressure of helium-lithium two-phase flow in the cooling system of nuclear fusion reactors, the high accuracy measuring system for the level of plutonium nitrate and other fuel substance in tanks in fuel reprocessing and conversion, the high accuracy measurement of atmospheric pressure and wind velocity in ducts, chimneys and tunnels in nuclear facilities and so on became feasible. The principle and the measured data of quartz vibration type pressure sensors are shown. (Kako, I.)

  18. Equation of state, phase stability, and phase transformations of uranium-6 wt. % niobium under high pressure and temperature

    Science.gov (United States)

    Zhang, Jianzhong; Vogel, Sven; Brown, Donald; Clausen, Bjorn; Hackenberg, Robert

    2018-05-01

    In-situ time-of-flight neutron diffraction experiments were conducted on the uranium-niobium alloy with 6 wt. % Nb (U-6Nb) at pressures up to 4.7 GPa and temperatures up to 1073 K. Upon static compression at room temperature, the monoclinic structure of U-6Nb (α″ U-6Nb) remains stable up to the highest experimental pressure. Based on the pressure-volume measurements at room temperature, the least-squares fit using the finite-strain equation of state (EOS) yields an isothermal bulk modulus of B0 = 127 ± 2 GPa for the α″-phase of U-6Nb. The calculated zero-pressure bulk sound speed from this EOS is 2.706 ± 0.022 km/s, which is in good agreement with the linear extrapolation of the previous Hugoniot data above 12 GPa for α″ U-6Nb, indicating that the dynamic response under those shock-loading conditions is consistent with the stabilization of the initial monoclinic phase of U-6Nb. Upon heating at ambient and high pressures, the metastable α″ U-6Nb exhibits complex transformation paths leading to the diffusional phase decomposition, which are sensitive to applied pressure, stress state, and temperature-time path. These findings provide new insight into the behavior of atypical systems such as U-Nb and suggest that the different U-Nb phases are separated by rather small energies and hence highly sensitive to compositional, thermal, and mechanical perturbations.

  19. The influence of peak shock stress on the high pressure phase transformation in Zr

    International Nuclear Information System (INIS)

    Cerreta, E K; Addessio, F L; Bronkhorst, C A; Brown, D W; Escobedo, J P; Fensin, S J; Gray, G T III; Lookman, T; Rigg, P A; Trujillo, C P

    2014-01-01

    At high pressures zirconium is 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, a significant volume fraction of high-pressure omega phase is retained upon release. However, the hysteresis in this transformation is not well represented by equilibrium phase diagrams and the multi-phase plasticity under shock conditions is not well understood. For these reasons, the influence of peak shock stress and temperature on the retention of omega phase in Zr has been explored. VISAR and PDV measurements along with post-mortem metallographic and neutron diffraction characterization of soft recovered specimens have been utilized to quantify the volume fraction of retained omega phase and qualitatively understand the kinetics of this transformation. In turn, soft recovered specimens with varying volume fractions of retained omega phase have been utilized to understand the contribution of omega and alpha phases to strength in shock loaded Zr.

  20. Reactor for tracking catalyst nanoparticles in liquid at high temperature under a high-pressure gas phase with X-ray absorption spectroscopy.

    Science.gov (United States)

    Nguyen, Luan; Tao, Franklin Feng

    2018-02-01

    Structure of catalyst nanoparticles dispersed in liquid phase at high temperature under gas phase of reactant(s) at higher pressure (≥5 bars) is important for fundamental understanding of catalytic reactions performed on these catalyst nanoparticles. Most structural characterizations of a catalyst performing catalysis in liquid at high temperature under gas phase at high pressure were performed in an ex situ condition in terms of characterizations before or after catalysis since, from technical point of view, access to the catalyst nanoparticles during catalysis in liquid phase at high temperature under high pressure reactant gas is challenging. Here we designed a reactor which allows us to perform structural characterization using X-ray absorption spectroscopy including X-ray absorption near edge structure spectroscopy and extended X-ray absorption fine structure spectroscopy to study catalyst nanoparticles under harsh catalysis conditions in terms of liquid up to 350 °C under gas phase with a pressure up to 50 bars. This reactor remains nanoparticles of a catalyst homogeneously dispersed in liquid during catalysis and X-ray absorption spectroscopy characterization.

  1. High-pressure Raman and optical absorption studies on lead pyroniobate (Pb2Nb2O7) and pressure-induced phase transitions

    International Nuclear Information System (INIS)

    Jayaraman, A.; Kourouklis, G.A.; Cooper, A.S.; Espinosa, G.P.

    1990-01-01

    High-pressure Raman scattering and optical absorption studies have been carried out on lead pyroniobate (Pb 2 Nb 2 O 7 ) up to 33 GPa, using a gasketed diamond anvil cell. The Raman study reveals the occurrence of two, possibly three, pressure-induced phase changes; a rather subtle change is indicated near 4.5 GPa. The transition near 13 GPa is attributed to a structural transition from the rhombohedral to the cubic pyrochlore structure. The third phase change occurs near 20 GPa. From the broad Raman feature that is observed at about 800 cm -1 , it is concluded that the system turns amorphous at pressures above 20 GPa. The amorphous phase recrystallizes to the original rhombohedral phase, on release of pressure. The broad Raman peaks of the recrystallized phase indicate a high degree of disorder in the material. Lead pyroniobate turns deep red near 30 GPa, from light yellow at ambient pressure. Semi quantitative absorption measurements show that the energy gap shifts red at a rate of 30 meV/GPa. This shift is attributed to the downward motion of the 5d (es) conduction band of Pb

  2. One-way-coupling simulation of cavitation accompanied by high-speed droplet impact

    Energy Technology Data Exchange (ETDEWEB)

    Kondo, Tomoki; Ando, Keita, E-mail: kando@mech.keio.ac.jp [Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522 (Japan)

    2016-03-15

    Erosion due to high-speed droplet impact is a crucial issue in industrial applications. The erosion is caused by the water-hammer loading on material surfaces and possibly by the reloading from collapsing cavitation bubbles that appear within the droplet. Here, we simulate the dynamics of cavitation bubbles accompanied by high-speed droplet impact against a deformable wall in order to see whether the bubble collapse is violent enough to give rise to cavitation erosion on the wall. The evolution of pressure waves in a single water (or gelatin) droplet to collide with a deformable wall at speed up to 110 m/s is inferred from simulations of multicomponent Euler flow where phase changes are not permitted. Then, we examine the dynamics of cavitation bubbles nucleated from micron/submicron-sized gas bubble nuclei that are supposed to exist inside the droplet. For simplicity, we perform Rayleigh–Plesset-type calculations in a one-way-coupling manner, namely, the bubble dynamics are determined according to the pressure variation obtained from the Euler flow simulation. In the simulation, the preexisting bubble nuclei whose size is either micron or submicron show large growth to submillimeters because tension inside the droplet is obtained through interaction of the pressure waves and the droplet interface; this supports the possibility of having cavitation due to the droplet impact. It is also found, in particular, for the case of cavitation arising from very small nuclei such as nanobubbles, that radiated pressure from the cavitation bubble collapse can overwhelm the water-hammer pressure directly created by the impact. Hence, cavitation may need to be accounted for when it comes to discussing erosion in the droplet impact problem.

  3. High pressure studies of YMn{sub 2} Laves phase and its deuterides

    Energy Technology Data Exchange (ETDEWEB)

    Sugiura, H.; Paul-Boncour, V.; Percheron-Guegan, A.; Marchuk, I.; Hirata, T.; Filipek, S.M.; Dorogova, M

    2004-03-24

    The C15 Laves phase intermetallic YMn{sub 2} and its deuterides containing 1.15, 2, 3.4 and 4 deuterium (D) atoms per formula unit (pfu) (the structure of YMn{sub 2}D{sub 4} is rhombohedral whereas other three deuterides preserve the cubic C15 structure) were compressed up to 31 GPa by using diamond anvil cell (DAC). Parameters of equation of state (EOS) were derived for all phases investigated. The discontinuous change of bulk modulus under high pressure has been revealed for all samples investigated. Two deuterides, YMn{sub 2}D{sub 1.15} and YMn{sub 2}D{sub 2}, decomposed reversibly under pressure into two phases: poor and enriched in deuterium.

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

    CERN Document Server

    Bhattacharya, T

    2002-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    D Liu; W Lei; Z Liu; Y Lee

    2011-12-31

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

  6. Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

    Science.gov (United States)

    Gupta, Dinesh C; Bhat, Idris Hamid

    2013-12-01

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

  7. High Pressure-Temperature Phase Diagram of 1,1-diamino-2,2-dinitroethylene

    Science.gov (United States)

    Bishop, Matthew; Chellappa, Raja; Liu, Zhenxian; Preston, Daniel; Sandstrom, Mary; Dattelbaum, Dana; Vohra, Yogesh; Velisavljevic, Nenad

    2013-06-01

    1,1-diamino-2,2-dinitroethelyne (FOX-7) is a less sensitive energetic material with performance comparable to commonly used secondary explosives such as RDX and HMX. At ambient pressure, FOX-7 exhibits complex polymorphism with at least three structurally distinct phases (α, β, and γ) . In this study, we have investigated the high P-T stability of FOX-7 polymorphs using synchrotron mid-infrared (MIR) spectroscopy. At ambient pressure, our MIR spectra confirmed the known α --> β (110 °C) and β --> γ (160 °C) phase transitions; as well as, indicated an additional phase transition, γ --> δ (210°C), with the δ phase being stable up to 250 °C prior to melt/decomposition. In situ MIR spectra obtained during isobaric heating at 0.9 GPa revealed that the α --> β transition occurs at 180 °C, while β --> β + δ phase transition shifted to 300 °C with suppression of γ phase. Decomposition was observed above 325 °C. Based on multiple high P-T measurements, we have established the first high P-T phase diagram of FOX-7. This work was, in part, supported by the US DOE under contract No. DE-AC52-06NA25396 and Science Campaign 2 Program. MB acknowledges additional support from the NSF BD program. Use of NSLS (DE-AC02-98CH10886) beamline U2A (COMPRES, No.EAR01-35554, CDAC).

  8. 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.

  9. Kinetic boundaries and phase transformations of ice i at high pressure

    Science.gov (United States)

    Wang, Yu; Zhang, Huichao; Yang, Xue; Jiang, Shuqing; Goncharov, Alexander F.

    2018-01-01

    Raman spectroscopy in diamond anvil cells has been employed to study phase boundaries and transformation kinetics of H2O ice at high pressures up to 16 GPa and temperatures down to 15 K. Ice i formed at nearly isobaric cooling of liquid water transforms on compression to high-density amorphous (HDA) ice at 1.1-3 GPa at 15-100 K and then crystallizes in ice vii with the frozen-in disorder (ice vii') which remains stable up to 14.1 GPa at 80 K and 15.9 GPa at 100 K. Unexpectedly, on decompression of ice vii', it transforms to ice viii in its domain of metastability, and then it relaxes into low-density amorphous (LDA) ice on a subsequent pressure release and warming up. On compression of ice i at 150-170 K, ice ix is crystallized and no HDA ice is found; further compression of ice ix results in the sequential phase transitions to stable ices vi and viii. Cooling ice i to 210 K at 0.3 GPa transforms it to a stable ice ii. Our extensive investigations provide previously missing information on the phase diagram of water, especially on the kinetic paths that result in formation of phases which otherwise are not accessible; these results are keys for understanding the phase relations including the formation of metastable phases. Our observations inform on the ice modifications that can occur naturally in planetary environments and are not accessible for direct observations.

  10. 77 FR 3281 - High Pressure Steel Cylinders From China; Scheduling of the Final Phase of Countervailing Duty...

    Science.gov (United States)

    2012-01-23

    ...)] High Pressure Steel Cylinders From China; Scheduling of the Final Phase of Countervailing Duty and... retarded, by reason of subsidized and less-than-fair-value imports from China of high pressure steel... (``high pressure steel cylinders''). High pressure steel cylinders are fabricated of chrome alloy steel...

  11. Numerical modeling and investigation of two-phase reactive flow in a high-low pressure chambers system

    International Nuclear Information System (INIS)

    Cheng, Cheng; Zhang, Xiaobing

    2016-01-01

    Highlights: • A novel two-dimensional two-phase flow model is established for the high-low pressure chambers system. • A strong packing of particles is observed at the projectile base and will cause the pressure to rise faster. • Different length–diameter ratios can affect the flow behavior through the vent-holes obviously. • The muzzle velocity decreases with the length–diameter ratio of the high-pressure chamber. - Abstract: A high-low pressure chambers system is proposed to meet the demands of low launch acceleration for informative equipment in many special fields such as Aeronautics, Astronautics and Weaponry. A two-dimensional two-phase flow numerical model is established to describe the complex physical process based on a modified two-fluid theory, which takes into account gas production, interphase drag, intergranular stress, and heat transfer between two phases. In order to reduce the computational cost, the parameters in the high-pressure chamber at the instant the vent-holes open are calculated by the zero-dimensional model as the initial conditions for the two-phase flow simulation in the high-low pressure chambers system. The simulation results reveal good agreement with the experiments and the launch acceleration of a projectile can be improved by this system. The propellant particles can be tracked clearly in both chambers and a strong packing of particles at the base of projectile will cause the pressure to rise faster than at other areas both in the axis and radial directions. The length–diameter ratio of the high-pressure chamber (a typical multi-dimensional parameter) is investigated. Different length–diameter ratios can affect the maximum pressure drop and the loss of total pressure impulse through the vent-hole, then the muzzle velocity and the launch acceleration of projectiles can be influenced directly. This article puts forward a new prediction tool for the understanding and design of transient processes in high-low pressure

  12. High-pressure phases of Weyl semimetals NbP, NbAs, TaP, and TaAs

    Science.gov (United States)

    Guo, ZhaoPeng; Lu, PengChao; Chen, Tong; Wu, JueFei; Sun, Jian; Xing, DingYu

    2018-03-01

    In this study, we used the crystal structure search method and first-principles calculations to systematically explore the highpressure phase diagrams of the TaAs family (NbP, NbAs, TaP, and TaAs). Our calculation results show that NbAs and TaAs have similar phase diagrams, the same structural phase transition sequence I41 md→ P6¯ m2→ P21/ c→ Pm3¯ m, and slightly different transition pressures. The phase transition sequence of NbP and TaP differs somewhat from that of NbAs and TaAs, in which new structures emerge, such as the Cmcm structure in NbP and the Pmmn structure in TaP. Interestingly, we found that in the electronic structure of the high-pressure phase P6¯ m2-NbAs, there are coexistingWeyl points and triple degenerate points, similar to those found in high-pressure P6¯ m2-TaAs.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-09-15

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

  14. 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.

  15. Phase diagrams of the Fe-rich part of the Fe-W system under high pressure

    International Nuclear Information System (INIS)

    Yamane, T.; Kang, Y.S.; Minamino, Y.; Araki, H.; Hiraki, A.; Miyamoto, Y.

    1995-01-01

    Phase diagrams of the Fe-rich part of the Fe-W system under high pressure (1.2 and 2.2 GPa) were established by a reaction-diffusion method and calculated with thermodynamic and volumetric data. When high pressure is applied, the γ region extends and the α region contracts. As a result of increasing pressure, eutectoid and peritectoid reactions appear. (orig.)

  16. Phase transition of intermetallic TbPt at high temperature and high pressure

    Science.gov (United States)

    Qin, Fei; Wu, Xiang; Yang, Ke; Qin, Shan

    2018-04-01

    Here we present synchrotron-based x-ray diffraction experiments combined with diamond anvil cell and laser heating techniques on the intermetallic rare earth compound TbPt (Pnma and Z  =  4) up to 32.5 GPa and ~1800 K. The lattice parameters of TbPt exhibit continuous compression behavior up to 18.2 GPa without any evidence of phase transformation. Pressure-volume data were fitted to a third-order Birch-Murnaghan equation of state with V 0  =  175.5(2) Å3, {{K}{{T0}}}   =  110(5) GPa and K{{T0}}\\prime   =  3.8(7). TbPt exhibits anisotropic compression with β a   >  β b   >  β c and the ratio of axial compressibility is 2.50:1.26:1.00. A new monoclinic phase of TbPt assigned to the Pc or P2/c space group was observed at 32.5 GPa after laser heating at ~1800 K. This new phase is stable at high pressure and presented a quenchable property on decompression to ambient conditions. The pressure-volume relationship is well described by the second-order Birch-Murnaghan equation of state, which yields V 0  =  672(4) Å3, {{K}{{T0}}}   =  123(6) GPa, which is about ~14% more compressible than the orthorhombic TbPt. Our results provide more information on the structure and elastic property view, and thus a better understanding of the physical properties related to magnetic structure in some intermetallic rare earth alloys.

  17. Bulk moduli and high pressure phases of ThX compounds. Pt. 2

    International Nuclear Information System (INIS)

    Staun Olsen, J.; Gerward, L.; Benedict, U.; Luo, H.; Vogt, O.

    1989-01-01

    The high-pressure crystal structures of the members of the ThX series, where X = S, Se and Te, have been studied using synchrotron X-ray diffraction in the pressure range up to about 60 GPa. A distorted fcc structure is observed for ThS above 20 GPa. These transforms to the CsCl structure at 15 GPa. has the CsCl structure already at atmospheric pressure and no further phase transition has been observed. A log-log plot of bulk modulus versus specific volume gives a straight line with slope -1.85. (orig.)

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

    Science.gov (United States)

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

    2010-03-01

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

  19. A new phase of ThC at high pressure predicted from a first-principles study

    Science.gov (United States)

    Guo, Yongliang; Qiu, Wujie; Ke, Xuezhi; Huai, Ping; Cheng, Cheng; Han, Han; Ren, Cuilan; Zhu, Zhiyuan

    2015-08-01

    The phase transition of thorium monocarbide (ThC) at high pressure has been studied by means of density functional theory. Through structure search, a new phase with space group P 4 / nmm has been predicted. The calculated phonons demonstrate that this new phase and the previous B2 phase are dynamically stable as the external pressure is greater than 60 GPa and 120 GPa, respectively. The transformation from B1 to P 4 / nmm is predicted to be a first-order transition, while that from P 4 / nmm to B2 is found to be a second-order transition.

  20. Multiple pathways in pressure-induced phase transition of coesite

    Science.gov (United States)

    Liu, Wei; Wu, Xuebang; Liu, Changsong; Miranda, Caetano R.; Scandolo, Sandro

    2017-01-01

    High-pressure single-crystal X-ray diffraction method with precise control of hydrostatic conditions, typically with helium or neon as the pressure-transmitting medium, has significantly changed our view on what happens with low-density silica phases under pressure. Coesite is a prototype material for pressure-induced amorphization. However, it was found to transform into a high-pressure octahedral (HPO) phase, or coesite-II and coesite-III. Given that the pressure is believed to be hydrostatic in two recent experiments, the different transformation pathways are striking. Based on molecular dynamic simulations with an ab initio parameterized potential, we reproduced all of the above experiments in three transformation pathways, including the one leading to an HPO phase. This octahedral phase has an oxygen hcp sublattice featuring 2 × 2 zigzag octahedral edge-sharing chains, however with some broken points (i.e., point defects). It transforms into α-PbO2 phase when it is relaxed under further compression. We show that the HPO phase forms through a continuous rearrangement of the oxygen sublattice toward hcp arrangement. The high-pressure amorphous phases can be described by an fcc and hcp sublattice mixture. PMID:29162690

  1. Effect of Nb additions on the microstructure, thermal stability and mechanical behavior of high pressure Zr phases under ambient conditions

    International Nuclear Information System (INIS)

    Zhilyaev, A.P.; Sabirov, I.; Gonzalez-Doncel, G.; Molina-Aldareguia, J.; Srinivasarao, B.; Perez-Prado, M.T.

    2011-01-01

    Research highlights: → We analyze the influence of Nb additions on the shear-induced α → ω → β phase transformations in pure Zr by high pressure torsion (HPT). → Nb reduces the transition pressures and increases the transformation kinetics. → High pressure phases are retained under ambient conditions due to the presence of an internal stress. → Post-HPT annealing allows to fabricate bimodal/biphase nanostructures with enhanced mechanical behavior. - Abstract: This paper analyzes the influence of Nb on the shear-induced α → ω → β transformation taking place when processing Zr by high pressure torsion (HPT) under suitable conditions of pressure and shear. With that purpose, pure Zr and Zr-2.5%Nb were processed by HPT at room temperature and at pressures ranging from 0.25 to 6 GPa using 5 anvil turns. Nb causes a further reduction of the transition pressures, which are already lower when applying shear besides pressure. Thus, the transition pressure to the β phase is reduced at least 100 times in the Zr-Nb alloy. Alloying with Nb decreases the grain size of the transformed phases, significantly enhances their thermal stability and increases their UTS and elongation to failure. Selected post-HPT annealing treatments lead to the development of very tough, multiphase Zr and Zr-Nb with bimodal grain size distributions. The retention of the high pressure phases under ambient conditions is explained by the development of a high internal stress during processing. This stress is measured by synchrotron radiation diffraction at HZB-BESSY II. It is proposed that the presence of Nb reduces the internal stress level required for the retention of the high pressure phases.

  2. Study of SmS properties in the low pressure phase (black phase)

    International Nuclear Information System (INIS)

    Bordier, G.

    1986-01-01

    SmS was studied for the transition from low pressure phase (black phase) to high pressure phase with an intermediate valence. But the study of the black phase is very rich. The variations of electron transport properties with pressure at low temperature show a semi-metal phase located, in the pressure-temperature diagram in the black phase for pressure over 4 kbars, corresponding to the phase B'of the doping-temperature diagram. Electron spin resonance shows a lack of sulfur and nearby this defect a samarium ion, magnetically coupled with the matrix, presents a divalent trivalent transition. Resonance lines are broadened with temperature. Conductivity relaxations occur at low pressure and low temperature by trapping a conduction electron, by magnetic exchange giving a bounded magnetic polaron. The relaxation time at null magnetic field is activated. An approximation of trapping barrier and critical field corresponding the maximum magnetoresistance is given by a model [fr

  3. Structural Phase Transitions of Mg(BH4)2 under Pressure

    International Nuclear Information System (INIS)

    George, L.; Drozd, V.; Saxena, S.; Bardaji, E.; Fichtner, M.

    2009-01-01

    The structural stability of Mg(BH4)2, a promising hydrogen storage material, under pressure has been investigated in a diamond anvil cell up to 22 GPa with combined synchrotron X-ray diffraction and Raman spectroscopy. The analyses show a structural phase transition around 2.5 GPa and again around 14.4 GPa. An ambient-pressure phase of Mg(BH4)2 has a hexagonal structure (space group P61, a = 10.047(3) A, c = 36.34(1) A, and V = 3176(1) A3 at 0.2 GPa), which agrees well with early reports. The structure of high-pressure phase is found to be different from reported theoretical predictions; it also does not match the high-temperature phase. The high-pressure polymorph of Mg(BH4)2 is found to be stable on decompression, similar to the case of the high-temperature phase. Raman spectroscopic study shows a similarity in high-pressure behavior of as-prepared Mg(BH4)2 and its high-temperature phase.

  4. 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)

  5. Study of Raman Spectroscopy on Phase Relations of CaCO3 at High Temperature and High Pressure

    Science.gov (United States)

    Li, M.; Zheng, H.; Duan, T.

    2006-05-01

    Laser Raman Spectroscopy was used to study phase relations between calcite I, calcite II and aragonite at high pressure and high temperature. The experiment was performed in an externally heated Basselt type diamond anvil cell (DAC). Natural calcite (calcite I) was used as starting mineral. The sample and a small chip of quartz were loaded in a cavity (300 μm in diameter and 250 μm in depth) in a rhenium gasket. The Na2CO3 aqueous solution of 1mol/L was also loaded as a pressure medium to yield hydrostatic pressure. The whole assembly was pressurized first and then heated stepwise to 400°C. Pressure and temperature in the chamber were determined by the shift of Raman band at 464 cm-1 of quartz and by NiCr-NiSi thermocouple, respectively. The Raman spectra were measured by a Renishaw 1000 spetrometer with 50 mW of 514.5nm argon-ion laser as the excitation light source. The slit width was 50 μm and the corresponding resolution was ±1 cm-1. From the experiments, we observed the phase transitions between calcite I and calcite II, calcite I and aragonite, calcite II and aragonite, respectively. Our data showed a negative slope for the boundary between calcite I and calcite II, which was similar to Bridgman's result, although Hess et al. gave a positive slope. The boundary with a negative slope for calcite II and aragonite was also defined, which had never been done before. And all these data can yield a more complete phase diagram of CaCO3 than the studies of Hess et al. and Suito et al.Reference:Bridgeman P. W.(1939) Journal: American Journal of Science, Vol. 237, p. 7-18Bassett W. A. et al. (1993) Journal: Review of Scientific Instruments, Vol. 64, p. 2340-2345Suito K. et al. (2001) Journal: American Mineralogist, Vol. 86, p. 997- 1002Hess N. J. et al. (1991) In A. K. Singh, Ed., Recent Trends in High Pressure Research; Proc. X IIIth AIRAPT International Conference on High Pressure Science and Technology, p. 236-241. Oxford & IBH Publishing Co. Pvt, Ltd., New

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

    International Nuclear Information System (INIS)

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

    2010-01-01

    We review high pressure phases of calcium which have obtained by recent experimental and first-principles studies. In this study, we investigated the face-centered cubic (fcc) structure, the body-centered cubic (bcc) structure, the simple cubic (sc) structure, a tetragonal P4 3 2 1 2 [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmca [Ishikawa T et al. 2008 Phys. Rev. B 77 020101(R)], an orthorhombic Cmcm [Teweldeberhan A M and Bonev S A 2008 Phys. Rev. B 78 140101(R)], an orthorhombic Pnma [Yao Y et al. 2008 Phys. Rev. B 78 054506] and a tetragonal I4/mcm [Arapan S et al. 2008 Proc. Natl. Acad. Sci. USA 105 20627]. We compared the enthalpies among the structures up to 200 GPa and theoretically determined the phase diagram of calcium. The sequence of the structural transitions is fcc (0- 3.5 GPa) → bcc (3.5 - 35.7 GPa) → Cmcm (35.7- 52GPa) → P4 3 2 1 2 (52-109 GPa) → Cmca (109-117.4GPa) → Pnma (117.4-134.6GPa) → I4mcm(134.6 GPa -). The sc phase is experimentally observed in the pressure range from 32 to 113 GPa but, in our calculation, there is no pressure region where the sc phase is the most stable. In addition, we found that the enthalpy of the hexagonal close-packed (hcp) structure is lower than that of I4/mcm above 495 GPa.

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

    DEFF Research Database (Denmark)

    Dohrn, Ralf; Peper, Stephanie; Fonseca, José

    2010-01-01

    As a part of a series of reviews, a compilation of systems for which high-pressure phase-equilibrium data were published between 2000 and 2004 is given. Vapor-liquid equilibria, liquid-liquid equilibria, vapor-liquid-liquid equilibria,solid-liquid equilibria, solid-vapor equilibria, solid-vapor-l...

  8. The phase diagram of solid hydrogen at high pressure: A challenge for first principles calculations

    Science.gov (United States)

    Azadi, Sam; Foulkes, Matthew

    2015-03-01

    We present comprehensive results for the high-pressure phase diagram of solid hydrogen. We focus on the energetically most favorable molecular and atomic crystal structures. To obtain the ground-state static enthalpy and phase diagram, we use semi-local and hybrid density functional theory (DFT) as well as diffusion quantum Monte Carlo (DMC) methods. The closure of the band gap with increasing pressure is investigated utilizing quasi-particle many-body calculations within the GW approximation. The dynamical phase diagram is calculated by adding proton zero-point energies (ZPE) to static enthalpies. Density functional perturbation theory is employed to calculate the proton ZPE and the infra-red and Raman spectra. Our results clearly demonstrate the failure of DFT-based methods to provide an accurate static phase diagram, especially when comparing insulating and metallic phases. Our dynamical phase diagram obtained using fully many-body DMC calculations shows that the molecular-to-atomic phase transition happens at the experimentally accessible pressure of 374 GPa. We claim that going beyond mean-field schemes to obtain derivatives of the total energy and optimize crystal structures at the many-body level is crucial. This work was supported by the UK engineering and physics science research council under Grant EP/I030190/1, and made use of computing facilities provided by HECTOR, and by the Imperial College London high performance computing centre.

  9. High-pressure fluid phase equilibria phenomenology and computation

    CERN Document Server

    Deiters, Ulrich K

    2012-01-01

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

  10. New High Pressure Phase of CaCO3: Implication for the Deep Diamond Formation

    Science.gov (United States)

    Mao, Z.; Li, X.; Zhang, Z.; Lin, J. F.; Ni, H.; Prakapenka, V.

    2017-12-01

    Surface carbon can be transported to the Earth's deep interior through sinking subduction slabs. Carbonates, including CaCO3, MgCO3 and MgCa(CO3)2, are important carbon carriers for the deep carbon cycle. Experimental studies on the phase stability of carbonates with coexisting mantle minerals at relevant pressure and temperature conditions are thus important for understanding the deep carbon cycle. In particular, recent petrological studies have revealed the evidence for the transportation of CaCO3 to the depth at least of the top lower mantle by analyzing the diamond inclusions. Yet the phase stability of CaCO3 at relevant pressure and temperature conditions of the top lower mantle is still unclear. Previous single-crystal study has shown that CaCO3 transforms from the CaCO3-III structure to CaCO3-VI at 15 GPa and 300 K. The CaCO3-VI is stable at least up to 40 GPa at 300 K. At high temperatures, CaCO3 in the aragonite structure will directly transform into the post-aragonite structure at 40 GPa. However, a recent theoretical study predicted a new phase of CaCO3 with a space group of P21/c between 32 and 48 GPa which is different from previous experimental results. In this study, we have investigated the phase stability of CaCO3 at high pressure-temperature conditions using synchrotron X-ray diffraction in laser-heated diamond anvil cells. We report the discovery of a new phase of CaCO3 at relevant pressure-temperature conditions of the top lower mantle which is consistent with previous theoretical predictions. This new phase is an important carrier for the transportation of carbon to the Earth's lower mantle and crucial for growing deep diamonds in the region.

  11. 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.

  12. 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)

  13. Pressure, temperature, and electric field dependence of phase transformations in niobium modified 95/5 lead zirconate titanate

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Wen D.; Carlos Valadez, J.; Gallagher, John A.; Jo, Hwan R.; Lynch, Christopher S., E-mail: cslynch@seas.ucla.edu [Department of Mechanical and Aerospace Engineering, The University of California, Los Angeles, 420 Westwood Plaza, Los Angeles, California 90095 (United States); Sahul, Raffi; Hackenberger, Wes [TRS Technologies, 2820 East College Avenue, State College, Pennsylvania 16801 (United States)

    2015-06-28

    Ceramic niobium modified 95/5 lead zirconate-lead titanate (PZT) undergoes a pressure induced ferroelectric to antiferroelectric phase transformation accompanied by an elimination of polarization and a volume reduction. Electric field and temperature drive the reverse transformation from the antiferroelectric to ferroelectric phase. The phase transformation was monitored under pressure, temperature, and electric field loading. Pressures and temperatures were varied in discrete steps from 0 MPa to 500 MPa and 25 °C to 125 °C, respectively. Cyclic bipolar electric fields were applied with peak amplitudes of up to 6 MV m{sup −1} at each pressure and temperature combination. The resulting electric displacement–electric field hysteresis loops were open “D” shaped at low pressure, characteristic of soft ferroelectric PZT. Just below the phase transformation pressure, the hysteresis loops took on an “S” shape, which split into a double hysteresis loop just above the phase transformation pressure. Far above the phase transformation pressure, when the applied electric field is insufficient to drive an antiferroelectric to ferroelectric phase transformation, the hysteresis loops collapse to linear dielectric behavior. Phase stability maps were generated from the experimental data at each of the temperature steps and used to form a three dimensional pressure–temperature–electric field phase diagram.

  14. Phase changes induced by guest orientational ordering of filled ice Ih methane hydrate under high pressure and low temperature

    International Nuclear Information System (INIS)

    Hirai, H; Tanaka, T; Yagi, T; Matsuoka, T; Ohishi, Y; Ohtake, M; Yamamoto, Y

    2014-01-01

    Low-temperature and high-pressure experiments were performed with filled ice Ih structure of methane hydrate under pressure and temperature conditions of 2.0 to 77.0 GPa and 30 to 300 K, respectively, using diamond anvil cells and a helium-refrigeration cryostat. Distinct changes in the axial ratios of the host framework were revealed by In-situ X-ray diffractometry. Splitting in the CH vibration modes of the guest methane molecules, which was previously explained by the orientational ordering of the guest molecules, was observed by Raman spectroscopy. The pressure and temperature conditions at the split of the vibration modes agreed well with those of the axial ratio changes. The results indicated that orientational ordering of the guest methane molecules from orientational disordered-state occurred at high pressures and low temperatures, and that this guest ordering led to the axial ratio changes in the host framework. Existing regions of the guest disordered-phase and the guest ordered-phase were roughly estimated by the X-ray data. In addition, above the pressure of the guest-ordered phase, another high pressure phase was developed at a low-temperature region. The deuterated-water host samples were also examined and isotopic effects on the guest ordering and phase changes were observed.

  15. 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

  16. 'Devil's Staircase'-Type Phase Transition in NaV2O5 under High Pressure

    International Nuclear Information System (INIS)

    Ohwada, K.; Fujii, Y.; Takesue, N.; Isobe, M.; Ueda, Y.; Nakao, H.; Wakabayashi, Y.; Murakami, Y.; Ito, K.; Amemiya, Y.

    2001-01-01

    The 'devil's staircase'-type phase transition in the quarter-filled spin-ladder compound NaV 2 O 5 has been discovered at low temperature and high pressure by synchrotron radiation x-ray diffraction. A large number of transitions are found to successively take place among higher-order commensurate phases with 2a x 2b x zc type superstructures. The observed temperature and pressure dependence of modulation wave number q c , defined by 1/z, is well reproduced by the axial next nearest neighbor Ising model. The q c is suggested to reflect atomic displacements presumably coupled with charge ordering in this system

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-05-25

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

  18. Application of neural networks to prediction of phase transport characteristics in high-pressure two-phase turbulent bubbly flows

    International Nuclear Information System (INIS)

    Yang, A.-S.; Kuo, T.-C.; Ling, P.-H.

    2003-01-01

    The phase transport phenomenon of the high-pressure two-phase turbulent bubbly flow involves complicated interfacial interactions of the mass, momentum, and energy transfer processes between phases, revealing that an enormous effort is required in characterizing the liquid-gas flow behavior. Nonetheless, the instantaneous information of bubbly flow properties is often desired for many industrial applications. This investigation aims to demonstrate the successful use of neural networks in the real-time determination of two-phase flow properties at elevated pressures. Three back-propagation neural networks, trained with the simulation results of a comprehensive theoretical model, are established to predict the transport characteristics (specifically the distributions of void-fraction and axial liquid-gas velocities) of upward turbulent bubbly pipe flows at pressures covering 3.5-7.0 MPa. Comparisons of the predictions with the test target vectors indicate that the averaged root-mean-squared (RMS) error for each one of three back-propagation neural networks is within 4.59%. In addition, this study appraises the effects of different network parameters, including the number of hidden nodes, the type of transfer function, the number of training pairs, the learning rate-increasing ratio, the learning rate-decreasing ratio, and the momentum value, on the training quality of neural networks.

  19. High-temperature superconducting phase of HBr under pressure predicted by first-principles calculations

    Science.gov (United States)

    Gu, Qinyan; Lu, Pengchao; Xia, Kang; Sun, Jian; Xing, Dingyu

    2017-08-01

    The high pressure phases of HBr are explored with an ab initio crystal structure search. By taking into account the contribution of zero-point energy (ZPE), we find that the P 4 /n m m phase of HBr is thermodynamically stable in the pressure range from 150 to 200 GPa. The superconducting critical temperature (Tc) of P 4 /n m m HBr is evaluated to be around 73 K at 170 GPa, which is the highest record so far among binary halogen hydrides. Its Tc can be further raised to around 95K under 170 GPa if half of the bromine atoms in the P 4 /n m m HBr are substituted by the lighter chlorine atoms. Our study shows that, in addition to lower mass, higher coordination number, shorter bonds, and more highly symmetric environment for the hydrogen atoms are important factors to enhance the superconductivity in hydrides.

  20. Electrical resistance, superconductivity and phase transformations of Rb and Cs under high pressure

    International Nuclear Information System (INIS)

    Ullrich, K.

    1980-01-01

    Four lead electrical resistance measurements were performed on Rb under pressures up to 210 kbar for temperatures in the range 0.05 K to 300 K. Pressure was applied using a Bridgman-anvil-configuration with dense sintered diamond in the highly stressed tip regions of the Carboloy pistons. The sample cell was pressurized at room temperature by a mechanical press connected to the mixing chamber of a 3 He- 4 He-cryostat. The pressure remained essentially constant during cooling. Discontinuous changes in resistance at pressures of 70 and 140 kbar indicate two phase transitions and confirm the results of other authors. The resistance of Rb increases after a minimum at 20 kbar by about two orders of magnitude. (orig.) [de

  1. First principles study of LiAlO2: new dense monoclinic phase under high pressure

    Science.gov (United States)

    Liu, Guangtao; Liu, Hanyu

    2018-03-01

    In this work, we have systematically explored the crystal structures of LiAlO2 at high pressures using crystal structure prediction method in combination with the density functional theory calculations. Besides the reported α, β, γ, δ and ɛ-phases, here we propose a new monoclinic ζ-LiAlO2 (C2/m) structure, which becomes thermodynamically and dynamically stable above 27 GPa. It is found that the cation coordination number increases from 4 to 6 under compression. Consisting of the compact {LiO6} and {AlO6} octahedrons, the newly-discovered ζ-phase possesses a very high density. Further electronic calculations show that LiAlO2 is still an insulator up to 60 GPa, and its bandgap increases upon compression. The present study advances our understanding on the crystal structures and high-pressure phase transitions of LiAlO2 that may trigger applications in multiple areas of industry and provoke more related basic science research.

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

    Science.gov (United States)

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

    2015-06-04

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

  3. Exchange of Na+ and K+ between water vapor and feldspar phases at high temperature and low vapor pressure

    Science.gov (United States)

    Fournier, R.O.

    1976-01-01

    In order to determine whether gas (steam) containing a small amount of dissolved alkali chloride is effective in promoting base exchange of Na+ and K+ among alkali feldspars and coexisting brine or brine plus solid salt, experiments were carried out at 400-700??C and steam densities ranging down to less than 0.05. For bulk compositions rich in potassium, the low pressure results are close to previous high-pressure results in composition of the fluid and coexisting solid phase. However, when the bulk composition is more sodic, alkali feldspars are relatively richer in potassium at low pressure than at high pressure. This behaviour corresponds to enrichment of potassium in the gas phase relative to coexisting brine and precipitation of solid NaCl when the brine plus gas composition becomes moderately sodic. The gas phase is very effective in promoting base exchange between coexisting alkali feldspars at high temperature and low water pressure. This suggests that those igneous rocks which contain coexisting alkali feldspars out of chemical equilibrium either remained very dry during the high-temperature part of their cooling history or that the pore fluid was a gas containing very little potassium relative to sodium. ?? 1976.

  4. Shear induced phase transition in PbO under high pressure

    International Nuclear Information System (INIS)

    Giefers, Hubertus; Porsch, Felix

    2007-01-01

    We have studied the structural behavior of lead monoxide (PbO) as a function of pressure via angular dispersive X-ray diffraction employing two different pressure transmitting media that were quasi-hydrostatic (N 2 ) and non-hydrostatic (MgO), respectively. Besides litharge (α-PbO) and massicot (β-PbO), which are both stable at ambient pressure, there is an orthorhombic γ-PbO phase which appears upon application of pressure to α-PbO. We have found that the orthorhombic γ-PbO phase is favored by shear stress under non-hydrostatic conditions. α-PbO shows strong anisotropy in compressibility. The a-axis is rather incompressible with a linear stiffness coefficient of K a0 =540(30) GPa whereas the c-axis stiffness is K c0 =25(1) GPa. The bulk modulus of α-PbO is K 0 =23.1(3) GPa and its derivative K 0 ' =7.0(3)

  5. Sound velocities of the 23 Å phase at high pressure and implications for seismic velocities in subducted slabs

    Science.gov (United States)

    Cai, N.; Chen, T.; Qi, X.; Inoue, T.; Li, B.

    2017-12-01

    Dense hydrous phases are believed to play an important role in transporting water back into the deep interior of the Earth. Recently, a new Al-bearing hydrous Mg-silicate, named the 23 Å phase (ideal composition Mg12Al2Si4O16(OH)14), was reported (Cai et al., 2015), which could be a very important hydrous phase in subducting slabs. Here for the first time we report the measurements of the compressional and shear wave velocities of the 23 Å phase under applied pressures up to 14 GPa and room temperature, using a bulk sample with a grain size of less than 20 μm and density of 2.947 g/cm3. The acoustic measurements were conducted in a 1000-ton uniaxial split-cylinder multi-anvil apparatus using ultrasonic interferometry techniques (Li et al., 1996). The pressures were determined in situ by using an alumina buffer rod as the pressure marker (Wang et al., 2015). A dual-mode piezoelectric transducer enabled us to measure P and S wave travel times simultaneously, which in turn allowed a precise determination of the sound velocities and elastic bulk and shear moduli at high pressures. A fit to the acoustic data using finite strain analysis combined with a Hashin-Shtrikman (HS) bounds calculation yields: Ks0 = 113.3 GPa, G0 = 42.8 GPa, and K' = 3.8, G' = 1.9 for the bulk and shear moduli and their pressure derivatives. The velocities (especially for S wave) of this 23 Å phase (ambient Vp = 7.53 km/s, Vs = 3.72 km/s) are lower than those of phase A, olivine, pyrope, etc., while the Vp/Vs ratio (from 2.02 to 1.94, decreasing with increasing pressure) is quite high. These results suggest that a hydrous assemblage containing 23 Å phase should be distinguishable from a dry one at high pressure and temperature conditions relevant to Al-bearing subducted slabs.

  6. Design and test of a new high pressure phase equlibrium apparatus for highly corrosive mixtures of importance for natural gas

    NARCIS (Netherlands)

    Mota Martinez, M.; Samdani, S.; Berrouk, A.S.; Alves da Rocha, M.A.; Elhseinat, E.Y.; Banat, F.; Kroon, M.C.; Peters, C.J.

    2015-01-01

    A new static analytical apparatus for high-pressure phase equilibrium measurements has been designed and built. The new apparatus enables the measurement of vapor–liquid and liquid–liquid equilibria, which can operate at temperatures ranging from 225 K to 475 K and pressures up to 20 MPa. It is

  7. Dynamism or Disorder at High Pressures?

    Science.gov (United States)

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

    2002-12-01

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

  8. Crystalline and amorphous phases in carbon nitride films produced by intense high-pressure plasma

    International Nuclear Information System (INIS)

    Gurarie, V.N.; Orlov, A.V.; Bursill, L.A.; JuLin, P.; Nugent, K.W.; Chon, J.W.; Prawer, S.

    1997-01-01

    Carbon-nitride films are prepared using a high-intensity pulsed plasma deposition technique. A wide range of nitrogen pressure and discharge intensity are used to investigate their effect on the morphology, nitrogen content, structure, bonding, phase composition and mechanical characteristics of the CN films deposited. Increasing the nitrogen pressure from 0.1 atm to 10 atm results in an increase of nitrogen incorporation into CN films to maximum of 45 at %. Under the high-energy density deposition conditions which involve ablation of the quartz substrate the CN films are found to incorporate in excess of 60 at %N. Raman spectra of these films contain sharp peaks characteristic of a distinct crystalline CN phase. TEM diffraction patterns for the films deposited below 1 atm unambiguously show the presence of micron-sized crystals displaying a cubic symmetry. (authors)

  9. Phase Behavior of Three PBX Elastomers in High-Pressure Chlorodifluoromethane

    Science.gov (United States)

    Lee, Byung-Chul

    2017-10-01

    The phase equilibrium behavior data are presented for three kinds of commercial polymer-bonded explosive (PBX) elastomers in chlorodifluoromethane (HCFC22). Levapren^{{registered }} ethylene- co-vinyl acetate (LP-EVA), HyTemp^{{registered }} alkyl acrylate copolymer (HT-ACM), and Viton^{{registered }} fluoroelastomer (VT-FE) were used as the PBX elastomers. For each elastomer + HCFC22 system, the cloud point (CP) and/or bubble point (BP) pressures were measured while varying the temperature and elastomer composition using a phase equilibrium apparatus fitted with a variable-volume view cell. The elastomers examined in this study indicated a lower critical solution temperature phase behavior in the HCFC22 solvent. LP-EVA showed the CPs at temperatures of 323 K to 343 K and at pressures of 3 MPa to 10 MPa, whereas HT-ACM showed the CPs at conditions between 338 K and 363 K and between 4 MPa and 12 MPa. For the LP-EVA and HT-ACM elastomers, the BP behavior was observed at temperatures below about 323 K. For the VT-FE + HCFC22 system, only the CP behavior was observed at temperatures between 323 K and 353 K and at pressures between 6 MPa and 21 MPa. As the elastomer composition increased, the CP pressure increased, reached a maximum value at a specific elastomer composition, and then remained almost constant.

  10. 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

  11. High pressure phases of uranium monophosphide studied by synchrotron X-ray diffraction

    International Nuclear Information System (INIS)

    Staun Olson, J.; Gerward, L.; Benedict, U.; Dabos, S.; Vogt, O.

    1988-01-01

    X-ray diffraction studies have been performed on UP powder for pressures up to 51 GPa using synchrotron radiation and a diamond anvil cell. At ambient pressure UP has the rocksalt structure. The bulk modulus has been determined to B 0 = 102(4) GPa and its pressure derivative to B 0 ' = 4.0(8). The cubic phase has been found to transform to a new phase, UP II, at about 10 GPa. UP II can be characterized by a rhombohedral Bravais lattice. UP II transforms to an orthorhombic phase, UP III, at 28 GPa. No volume change has been observed at the two transitions. The influence of the 5f electrons on the transformations is discussed. (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

    Meducin, F.

    2001-10-01

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

  13. High-pressure phase transition in silicon carbide under shock loading using ultrafast x-ray diffraction

    Science.gov (United States)

    Tracy, S. J.; Smith, R. F.; Wicks, J. K.; Fratanduono, D. E.; Gleason, A. E.; Bolme, C.; Speziale, S.; Appel, K.; Prakapenka, V. B.; Fernandez Panella, A.; Lee, H. J.; MacKinnon, A.; Eggert, J.; Duffy, T. S.

    2017-12-01

    The behavior of silicon carbide (SiC) under shock loading was investigated through a series of time-resolved pump-probe x-ray diffraction (XRD) measurements. SiC is found at impact sites and has been put forward as a possible constituent in the proposed class of extra-solar planets known as carbon planets. Previous studies have used wave profile measurements to identify a phase transition under shock loading near 1 Mbar, but crystal structure information was not obtained. We have carried out an in situ XRD study of shock-compressed SiC using the Matter in Extreme Conditions instrument of the Linac Coherent Light Source. The femtosecond time resolution of the x-ray free electron laser allows for the determination of time-dependent atomic arrangements during shock loading and release. Two high-powered lasers were used to generate ablation-driven compression waves in the samples. Time scans were performed using the same drive conditions and nominally identical targets. For each shot in a scan, XRD data was collected at a different probe time after the shock had entered the SiC. Probe times extended up to 40 ns after release. Scans were carried out for peak pressures of 120 and 185 GPa. Our results demonstrate that SiC transforms directly from the ambient tetrahedrally-coordinated phase to the octahedral B1 structure on the nanosecond timescale of laser-drive experiments and reverts to the tetrahedrally coordinated ambient phase within nanoseconds of release. The data collected at 120 GPa exhibit diffraction peaks from both compressed ambient phase and transformed B1 phase, while the data at 185 GPa show a complete transformation to the B1 phase. Densities determined from XRD peaks are in agreement with an extrapolation of previous continuum data as well as theoretical predictions. Additionally, a high degree of texture was retained in both the high-pressure phase as well as on back transformation. Two-dimensional fits to the XRD data reveal details of the

  14. Equilibrium triple point pressure and pressure-temperature phase diagram of polyethylene

    NARCIS (Netherlands)

    Hikosaka, M.; Tsukijima, K.; Rastogi, S.; Keller, A.

    1992-01-01

    The equil. triple point and pressure and temp. phase diagrams of polyethylene were obtained by in situ optical microscopic and x-ray observations of the melting temp. of hexagonal and orthorhombic isolated extended-chain single crystals at high pressure. The melting temps. of extended-chain crystals

  15. 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.

  16. Phase behavior for the poly(alkyl methacrylate)+supercritical CO2+DME mixture at high pressures

    International Nuclear Information System (INIS)

    Choi, Yong-Seok; Chio, Sang-Won; Byun, Hun-Soo

    2016-01-01

    The phase behavior curves of binary and ternary system were measured for poly(alkyl methacrylate) in supercritical CO 2 , as well as for the poly(alkyl methacrylate)+dimethyl ether (DME) (or 1-butene) in CO 2 . The solubility curves are reported for the poly(alkyl methacrylate)+DME in supercritical CO 2 at temperature from (300 to 465) K and a pressure from (3.66 to 248) MPa. Also, The high-pressure static-type apparatus of cloud-point curve was tested by comparing the measured phase behavior data of the poly(methyl methacrylate) [PMMA]+CO 2 +20.0 and 30.4 wt% methyl methacrylate (MMA) system with literature data of 10.4, 28.8 and 48.4 wt% MMA concentration. The phase behavior data for the poly(alkyl methacrylate)+CO 2 +DME mixture were measured in changes of the pressure-temperature (p, T) slope and with DME concentrations. Also, the cloud-point pressure for the poly(alkyl methacrylate)+1- butene solution containing supercritical CO 2 shows from upper critical solution temperature (UCST) region to lower critical solution temperature (LCST) region at concentration range from (0.0 to 95) wt% 1-butene at below 455 K and at below 245MPa.

  17. G-phase precipitation in austenitic stainless steel deformed by high pressure torsion

    International Nuclear Information System (INIS)

    Shuro, I.; Kuo, H.H.; Sasaki, T.; Hono, K.; Todaka, Y.; Umemoto, M.

    2012-01-01

    Highlights: ► Using TEM and APT analyses, G-phase precipitation was observed in HPTed SUS304 with no trace of spinodal decomposition. ► G-phase precipitation occurred much shorter time than previous studies probably due to the elimination of prior SD and enhanced diffusion by severe plastic deformation. ► G-phase composition is a function of aging time. ► Tensile tests showed that in SUS304 embrittlement occurs solely due to G-phase precipitation. - Abstract: G phase an intermetallic silicide has been observed in martensite of precipitation hardened stainless steels and in the ferrite of dual (austenite and ferrite) phase stainless steels. In both cases, before G-phase precipitates, the matrix composition changes due to spinodal decomposition and solute partitioning between ferrite and austenite. Thus in the present study, single bcc phase and high Ni content stainless steel, was selected to study G-phase precipitation expecting elimination of the interference from spinodal decomposition and solute partitioning. Fe–18Cr–8Ni (SUS304) austenitic stainless steel samples were deformed at room temperature by high pressure torsion to obtain 100% volume fraction of deformation induced martensite (α′). HPT deformation was chosen due to its ability to induce high strength by grain refinement and also attain 100% α′ at room temperature. After annealing at 400 °C for 500 h, G-phase precipitation was observed in the fully martensitic matrix without spinodal decomposition. Crystallographic analysis of annealed samples using high resolution transmission electron microscopy (HRTEM) and energy dispersive spectroscopy (EDS) detected a Mn–Ni–Si rich G-phase with fcc crystal structure with lattice parameter of 1.16 nm. The value of lattice parameter corresponds well with previously reported values. Chemical analysis by atom probe tomography (APT) showed G-phase of composition Mn 21 Ni 50 Si 24 Fe 4 Cr. Tensile tests showed that G-phase precipitation leads to

  18. G-phase precipitation in austenitic stainless steel deformed by high pressure torsion

    Energy Technology Data Exchange (ETDEWEB)

    Shuro, I., E-mail: innoshuro@martens.me.tut.ac.jp [Functional Materials Engineering, Toyohashi University of Technology, 1-1, Toyohashi, Aichi 441-8580 (Japan); Kuo, H.H. [Functional Materials Engineering, Toyohashi University of Technology, 1-1, Toyohashi, Aichi 441-8580 (Japan); Sasaki, T.; Hono, K. [National Institute for Materials Sciences, Sengen 1-2-1, Tsukuba 305-0047 (Japan); Todaka, Y.; Umemoto, M. [Functional Materials Engineering, Toyohashi University of Technology, 1-1, Toyohashi, Aichi 441-8580 (Japan)

    2012-08-30

    Highlights: Black-Right-Pointing-Pointer Using TEM and APT analyses, G-phase precipitation was observed in HPTed SUS304 with no trace of spinodal decomposition. Black-Right-Pointing-Pointer G-phase precipitation occurred much shorter time than previous studies probably due to the elimination of prior SD and enhanced diffusion by severe plastic deformation. Black-Right-Pointing-Pointer G-phase composition is a function of aging time. Black-Right-Pointing-Pointer Tensile tests showed that in SUS304 embrittlement occurs solely due to G-phase precipitation. - Abstract: G phase an intermetallic silicide has been observed in martensite of precipitation hardened stainless steels and in the ferrite of dual (austenite and ferrite) phase stainless steels. In both cases, before G-phase precipitates, the matrix composition changes due to spinodal decomposition and solute partitioning between ferrite and austenite. Thus in the present study, single bcc phase and high Ni content stainless steel, was selected to study G-phase precipitation expecting elimination of the interference from spinodal decomposition and solute partitioning. Fe-18Cr-8Ni (SUS304) austenitic stainless steel samples were deformed at room temperature by high pressure torsion to obtain 100% volume fraction of deformation induced martensite ({alpha} Prime ). HPT deformation was chosen due to its ability to induce high strength by grain refinement and also attain 100% {alpha} Prime at room temperature. After annealing at 400 Degree-Sign C for 500 h, G-phase precipitation was observed in the fully martensitic matrix without spinodal decomposition. Crystallographic analysis of annealed samples using high resolution transmission electron microscopy (HRTEM) and energy dispersive spectroscopy (EDS) detected a Mn-Ni-Si rich G-phase with fcc crystal structure with lattice parameter of 1.16 nm. The value of lattice parameter corresponds well with previously reported values. Chemical analysis by atom probe tomography

  19. Single-phase highly densified SrBi{sub 2}Ta{sub 2}O{sub 9} compacts produced by high-pressure sintering

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, Altair Soria; Souza, Ricson Rocha de; Sousa, Vania Caldas de, E-mail: altair@if.ufrgs.br [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre (Brazil)

    2016-07-01

    Full text: The development of high-performance lead-free piezoelectric ceramics is an important scientific and technological challenge, as environmental and health issues have imposed restrictions to the use of lead zirconate titanates, the most employed material in ferroelectric devices [1]. Strontium bismuth tantalate (SBT),SrBi{sub 2}Ta{sub 2}O{sub 9}, is an interesting alternative ferroelectric material as its polarization can be modified at low voltages and it shows limited polarization switching fatigue. However, the production of highly densified single-phase bulk SBT by conventional sintering procedures is strongly compromised by stoichiometric changes due to bismuth loss. In this work, high-pressure sintering has been exploited as an alternative procedure to obtain SBT highly-densified single-phase compacts. Using toroidal-type high-pressure chambers, samples were produced by reaction sintering of BiTaO{sub 4} and SrCO{sub 3} powders, mixed in the stoichiometric ratio corresponding to SrBi{sub 2}Ta{sub 2}O{sub 9}, at pressures of 2.5 GPa and 7.7 GPa, and temperatures up to 1250°C, during 10 min. X-ray diffraction and scanning electron microscopy associated to energy-dispersive X-ray spectroscopy were used to follow the phase composition and the microstructure evolution as a function of the processing conditions. A single-phase SBT compact, with a relative density of 93% and a homogeneous microstructure, was produced by sintering at 2.5 GPa/900°C [2]. References: [1] K. Panda, J. Mater. Sci. 44, 5049-5062 (2009). [2] Ricson R.Souza, Rejane K. Kirchner, Jose R. Jurado, Altair S. Pereira, Vania C. Sousa. Journal of Solid State Chemistry 233, 259-268 (2016). (author)

  20. Second-order phase transition at high-pressure in GeS crystal

    Energy Technology Data Exchange (ETDEWEB)

    Hashimzade, F.M.; Huseinova, D.A.; Jahangirli, Z.A.; Mehdiyev, B.H., E-mail: bachschi@yahoo.de

    2014-12-01

    In this paper we give a theoretical proof of the existence of a second-order structural phase transition in the GeS at a pressure of 35.4 GPa. We use the plane-wave pseudopotential approach to the density functional theory in the local density approximation. The evidence of the phase transition is the abrupt change in the bulk modulus as the volume of the unit cell of the crystal changes continuously. We show that the phase transition is caused by the softening of the low-frequency fully symmetric interlayer mode with increasing pressure. As a result, phase transition of a displacement type takes place with the change of translational symmetry of the crystal from the simple orthorhombic to the base-centered orthorhombic (P{sub bnm}(D{sub 2h}{sup 16})→C{sub mcm}(D{sub 2h}{sup 17}))

  1. Phase behaviour measurements for the system (carbon dioxide + biodiesel + ethanol) at high pressures

    International Nuclear Information System (INIS)

    Araújo, Odilon A.S.; Silva, Fabiano R.; Ramos, Luiz P.; Lenzi, Marcelo K.; Ndiaye, Papa M.; Corazza, Marcos L.

    2012-01-01

    Graphical abstract: Comparison between ethyl and methyl esters in a pressure-composition of {CO 2 (1) + biodiesel(2)} at 303.15 K (triangles), 323.15 K (squares) and 343.15 K (circles). Open symbols are ethyl biodiesel (this work) and closed symbols are methyl biodiesel data by Pinto et al. Highlights: ► We measured phase behaviour for the system involving {CO 2 + biodiesel + ethanol}. ► The saturation pressures were obtained using a variable-volume view cell. ► The experimental data were modelled using PR-vdW2 and PR-WS equations of state. - Abstract: This work reports phase equilibrium measurements for binary system {CO 2 (1) + biodiesel(2)} and ternary system {CO 2 (1) + biodiesel(2) + ethanol(3)}. The biodiesel (ethyl esters) used in this work was produced from soybean oil, purified and characterised following the standard specification for subsequent use. Nowadays, great interest in biodiesel production processes at supercritical and/or pressurised solvents is observed, such as, non-catalytic supercritical biodiesel production and enzyme-catalyzed biodiesel production, besides the supercritical CO 2 can be an interesting alternative to glycerol separation in the biodiesel purification step. Towards this, the main goal of this work is to study the phase behaviour at high pressure for the binary and ternary systems involving CO 2 , biodiesel and ethanol. Experiments were carried out in a high pressure variable-volume view cell with operating temperatures ranging from (303.15 to 343.15) K and pressures up to 25 MPa. The CO 2 molar fraction ranged from 0.4213 to 0.9855 for the system {CO 2 (1) + biodiesel(2)}, 0.4263 to 0.9781 for the system {CO 2 (1) + biodiesel(2) + ethanol(3)} with a biodiesel to ethanol molar ratio of (1:3), and 0.4317 to 0.9787 for the system {CO 2 (1) + biodiesel(2) + ethanol(3)} with a biodiesel to ethanol molar ratio of (1:8). For the systems investigated, vapour–liquid (VL), liquid–liquid (LL) and vapour–liquid–liquid (VLL

  2. 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...

  3. 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.

  4. Second-order phase transition in PbO and SnO at high pressure: Implications for the litharge-massicot phase transformation

    Science.gov (United States)

    Adams, David M.; Christy, Andrew G.; Haines, Julian; Clark, Simon M.

    1992-11-01

    We have studied the structural behavior of PbO at high pressure by powder neturon diffraction in a McWhan cell, and by energy-dispersive powder x-ray diffraction and Raman spectroscopy in a diamond anvil cell. A phase (γ-PbO) occurs at room temperature between ~0.7 and ~2.5 GPa pressure, between the stability fields of litharge (phase is related to litharge by a reversible second-order transition. We infer that this is associated with the collapse of the eu acoustic mode. Unit-cell data at 1.6 GPa are Pm21n, a=4.027(3) Å, b=3.950(3) Å, c=4.767(4) Å, and Z=2. The pressure evolution of the spontaneous strain follows a simple Landau model. There are four distinct solid-state transformation paths between litharge and massicot that maintain the known topotactic relationship between the phases, maintain the translational symmetry common to both, and make use of continuous transitions between group-subgroup related structural intermediates. Both the γ phase and the modulated low-temperature phase of PbO are closely related to one step on one of these paths. Although there is evidence to suggest that the intermediate states do have a transient existence, several paths appear to be utilized. A transition to a γ-like phase also occurs in SnO, at 2.5 GPa, although there is no evidence of a massicotlike polymorph of this compound. The orthorhombic phase is stable to at least 7.5 GPa.

  5. Pressure-induced phase transitions in acentric BaHf(BO{sub 3}){sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Mączka, Mirosław, E-mail: m.maczka@int.pan.wroc.pl [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wrocław 2 (Poland); Szymborska-Małek, Katarzyna [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wrocław 2 (Poland); Sousa Pinheiro, Gardenia de [Departamento de Física, Universidade Federal do Piauí, Teresina, PI 64049-550 (Brazil); Cavalcante Freire, Paulo Tarso [Departamento de Fisica, Universidade Federal do Ceara, Fortaleza CE-60455-970 (Brazil); Majchrowski, Andrzej [Institute of Applied Physics, Military University of Technology, 2 Kaliskiego Street, 00-908 Warszawa (Poland)

    2015-08-15

    High-pressure Raman scattering studies revealed that BaHf(BO{sub 3}){sub 2} is more compressible than calcite-type orthoborates and calcite, aragonite or dolomite carbonates. It undergoes a first-order reversible pressure-induced phase transition in the 3.9–4.4 GPa pressure range. Second structural change is observed at 9.2 GPa. The intermediate phase is most likely trigonal. However, Raman results suggest increase in the number of distinct BO{sub 3} groups from two in the ambient pressure phase to at least three in the intermediate phase. This intermediate phase is also strongly compressible and strong pressure dependence of the lattice modes proves that the main changes under pressure occur within the layers built from BaO{sub 6} and HfO{sub 6} octahedra. The second phase transition leads most likely to lowering of the trigonal symmetry, as evidenced by significant increase of the number of observed bands. The pressure coefficients of the Raman bands of the high-pressure phase are relatively small, suggesting more dense arrangement of the metal–oxygen polyhedra and BO{sub 3} groups in this phase. It is worth noting that the high-pressure phase was not reached in the second compression experiment up to 10 GPa. This behavior can be most likely attributed to worse hydrostatic conditions of the first experiment. - Graphical abstract: Raman spectra of BaHf(BO{sub 3}){sub 2} recorded at different pressures during compression showing onset of pressure-induced phase transitions. - Highlights: • High-pressure Raman spectra were measured for BaHf(BO{sub 3}){sub 2.} • BaHf(BO{sub 3}){sub 2} undergoes a reversible first-order phase transition at 3.9–4.4 GPa into a trigonal phase. • The intermediate trigonal phase is strongly compressible second structural transformation is observed at 9.2 GPa under non-perfect hydrostatic conditions.

  6. 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.

  7. Hydrogen Induced Crack and Phase Transformation in Hydrogen Pressured Tensile Test of 316L Stainless Steel

    Energy Technology Data Exchange (ETDEWEB)

    Baek, Un Bong; Nam, Sung Hoon [Korea Research Institute of Standards and Science, Daejeon (Korea, Republic of); Choe, Byung Hak; Shim, Jong Hun [Gangneung-Wonju National University, Gangneung (Korea, Republic of); Kim, Young Uk [Hanyang University, Ansan (Korea, Republic of); Kim, Young Suk; Kim, Sung Soo [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Hong, Keyyong [Korea Research Institute of Ship and Ocean Engineering, Deajeon (Korea, Republic of)

    2015-02-15

    The aim of this investigation is to prove the mechanism of hydrogen induced crack (HIC) of 316L stainless steels in hydrogen pressured tensile test. Microstructures like twin, planar slip, and abnormal phase transformation around the HIC were analyzed by transmission electron microscopy. Deformation twin accompanied by planar slip could be related to the main cause of HIC in the hydrogen pressured tensile condition, because intragranular HICs were mainly observed along the boundaries of twins and planar slip lines. An abnormal forbidden diffraction was also accompanied by HIC in the hydrogen attacked area. Examination of the HIC mechanism in austenitic stainless steel can be applied to the fitness of use for alloys with the possibility of various susceptible cracks in a hydrogen and stress atmosphere.

  8. High pressure and high temperature EXAFS and diffraction study of AgI

    International Nuclear Information System (INIS)

    Yoshiasa, Akira; Arima, Hiroshi; Fukui, Hiroshi; Okube, Maki; Katayama, Yoshinori; Ohtaka, Osamu

    2009-01-01

    We have determined the precise P-T phase diagram of AgI by in-situ high-pressure high-temperature synchrotron experiments. X-ray diffraction and XAFS measurements were performed up to 6.0 GPa and 1100 K using a multi-anvil high-pressure device and synchrotron radiation from SPring-8. In the disordered rock-salt phase, Ag ions occupy both octahedral and tetrahedral sites and twenty percent of Ag ions occupy the tetrahedral site as a maximum value at 2 GPa. From the viewpoint of the local structure analyses, some sudden changes are recognized near broad phase transition point. Analysis of EXAFS Debye-Waller factor is useful because the force constant can be decided directly even at high pressure and high temperature. Pressure influences greatly the effective potential and anharmonicity decreases with increasing pressure. (author)

  9. High-pressure phase equilibrium data for systems with carbon dioxide, α-humulene and trans-caryophyllene

    International Nuclear Information System (INIS)

    Michielin, Eliane M.Z.; Rosso, Sibele R.; Franceschi, Elton; Borges, Gustavo R.; Corazza, Marcos L.; Oliveira, J. Vladimir; Ferreira, Sandra R.S.

    2009-01-01

    The aim of this work is to report phase equilibrium data for the binary systems (CO 2 + α-humulene) and (CO 2 + trans-caryophyllene), and for the ternary system (CO 2 + α-humulene + trans-caryophyllene). Results from literature show that α-humulene and trans-caryophyllene are the main compounds responsible for the anti-inflammatory and anti-allergic characteristics attributed to the medicinal plant Cordia verbenacea D.C., hence giving importance to the phase behaviour investigation performed in this work. Phase equilibrium experiments were performed in a high-pressure, variable-volume view cell over the temperature range of T = (303 to 343) K and pressures up to 20 MPa. (Liquid + liquid) and (vapour + liquid + liquid) equilibrium were observed at T = 303 K, while (vapour + liquid) phase transitions were verified to occur from T = (313 to 343) K, for all systems studied. Thermodynamic modelling was performed using the Peng-Robinson equation of state and the classical quadratic mixing rules, with a satisfactory agreement between experimental and calculated values

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

    DEFF Research Database (Denmark)

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

    2012-01-01

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

  11. High-pressure phase of the cubic spinel NiMn2O4

    DEFF Research Database (Denmark)

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

    1998-01-01

    experimental uncertainty, there is no volume change at the transition. The cia ratio of the tetragonal spinel is almost independent of pressure and equal to 0.91. The phase transition is attributed to the Jahn-Teller-type distortion and the ionic configurationcan be assumed as (Mn3+)(tetr)[Ni2+Mn3+](oct......It has been observed that the fee spinel NiMn2O4 transforms to a tetragonal structure at about 12 GPa. The tetragonal phase does not revert to the cubic phase upon decompression and its unit-cell constants at ambient pressure are a(0)=8.65(8) and c(0)=7.88(15) Angstrom (distorted fee). Within thr......). The bulk modulus of the cubic phase is 206(4) GPa....

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

    Science.gov (United States)

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

    2017-12-01

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

  13. Pressure Induced Phase Transformations in Ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Reimanis, Ivar [Colorado School of Mines, Golden, CO (United States); Cioabanu, Cristian [Colorado School of Mines, Golden, CO (United States)

    2017-10-15

    epsilon-eucryptite and show that the transformation nucleation is related to the motion of the tetrahedral units making up the structure. It was revealed that the conduction of Li ions through the structure is also dictated by the tetrahedral unit arrangement and how their positions change with temperature. The critical pressure to obtain the high pressure phase of eucryptite was shown to depend on the grain size. The structure of the high pressure phase was determined with a combination of atomistic modeling and in situ x-ray diffraction experiments.

  14. Pressure induced reactions amongst calcium aluminate hydrate phases

    KAUST Repository

    Moon, Ju-hyuk

    2011-06-01

    The compressibilities of two AFm phases (strätlingite and calcium hemicarboaluminate hydrate) and hydrogarnet were obtained up to 5 GPa by using synchrotron high-pressure X-ray powder diffraction with a diamond anvil cell. The AFm phases show abrupt volume contraction regardless of the molecular size of the pressure-transmitting media. This volume discontinuity could be associated to a structural transition or to the movement of the weakly bound interlayer water molecules in the AFm structure. The experimental results seem to indicate that the pressure-induced dehydration is the dominant mechanism especially with hygroscopic pressure medium. The Birch-Murnaghan equation of state was used to compute the bulk modulus of the minerals. Due to the discontinuity in the pressure-volume diagram, a two stage bulk modulus of each AFm phase was calculated. The abnormal volume compressibility for the AFm phases caused a significant change to their bulk modulus. The reliability of this experiment is verified by comparing the bulk modulus of hydrogarnet with previous studies. © 2011 Elsevier Ltd. All rights reserved.

  15. Pressure induced phase transition behaviour in -electron based ...

    Indian Academy of Sciences (India)

    The present review on the high pressure phase transition behaviour of ... For instance, closing of energy gaps lead to metal–insulator transitions [4], shift in energy ... systematic study of the pressure induced structural sequences has become ...

  16. Pressure-induced phase transformations in L-alanine crystals

    DEFF Research Database (Denmark)

    Olsen, J. Staun; Gerward, Leif; Freire, P.T.C.

    2008-01-01

    Raman scattering and synchrotron X-ray diffraction have been used to investigate the high-pressure behavior of L-alanine. This study has confirmed a structural phase transition observed by Raman scattering at 2.3 GPa and identified it as a change from orthorhombic to tetragonal structure. Another...... phase transformation from tetragonal to monoclinic structure has been observed at about 9 GPa. From the equation of state, the zero-pressure bulk modulus and its pressure derivative have been determined as (31.5 +/- 1.4) GPa and 4.4 +/- 0.4, respectively....

  17. DPPC Monolayers Exhibit an Additional Phase Transition at High Surface Pressure

    DEFF Research Database (Denmark)

    Shen, Chen; de la Serna, Jorge B.; Struth, Bernd

    2015-01-01

    Pulmonary surfactant forms a monolayer at the air/aqueous interface within the lung. During the breath process, the surface pressure (Π) periodically varies from ~40mN/m up to ~70mN/m. The film is mechanically stable during this rapid and reversible expansion. Pulmonary surfactant consists of ~90......% of lipid with 10% integrated proteins. Among its lipid compounds, di-palmitoyl-phosphatidylcholine (DPPC) dominates (~45wt%). DPPC is the only known lipid that can be compressed to very high surface pressure (~70mN/m) before its monolayer collapses. Most probably, this feature contributes to the mechanical...... stability of the alveoli monolayer. Still, to the best of our knowledge, some details of the compression isotherm presented here and the related structures of the DPPC monolayer were not studied so far. The liquid-expanded/liquid-condensed phase transition of the DPPC monolayer at ~10mN/m is well known...

  18. 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

  19. Resistance calculation of un-fully developed two-phase flow through high differential pressure regulating valves

    International Nuclear Information System (INIS)

    Xu Mingyang; Wang Wenran; Wang Jiaying

    1999-01-01

    To reduce the flow velocity in the high differential pressure regulating valve with labyrinth. A type of complicated valve core structure were designed with tortuous flow path made from reversal double elbows. It is very difficult to calculate the pressure-drop of the un-fully developed two-phase flow under high temperature and pressure which flow through the valve core. A calculation method called 'constant (varing) pressure-drop progressing step by step design method' was developed. The complicated flow path was disintegrated into a series of independent resistance units and with the valve stem end progressing step by step the dimensions of the flow path were designed in accordance with the principle that in every position the total pressure-drop of the valve should amount to that required by the design goal curve. In the course of calculating the total pressure-drop, the valve flow path was also divided into a series of independent resistance units. The experiment results show that design flow characteristics are approximately consistent with the flow characteristics measured in the test

  20. High pressure transport and micro-calorimetry studies on quantum phase transitions in Yb heavy fermion systems

    International Nuclear Information System (INIS)

    Colombier, E; Braithwaite, D; Lapertot, G; Salce, B; Knebel, G; Flouquet, J

    2008-01-01

    We present ac microcalorimetry and resistivity measurements under high pressure on new very pure single crystals of YbCu 2 Si 2 having residual resistivity ratios of up to 130 and residual resistivities of less than 1 μΩcm. The onset of magnetic order at high pressure has been detected by ac micro-calorimetry in a diamond anvil cell, and the phase diagram has been established showing magnetic order appearing at 7.6 GPa and 0.95K, and suggesting a possible quantum critical point at a pressure of about 6.5 GPa. The resistivity has been measured under pressure in hydrostatic conditions, but no sign of superconductivity is found close to the expected critical pressure down to T=0.05 K. We discuss these results in comparison with results on cerium based heavy fermion systems

  1. The effect of crystallization pressure on macromolecular structure, phase evolution, and fracture resistance of nano-calcium carbonate-reinforced high density polyethylene

    International Nuclear Information System (INIS)

    Yuan, Q.; Yang, Y.; Chen, J.; Ramuni, V.; Misra, R.D.K.; Bertrand, K.J.

    2010-01-01

    We describe here phase evolution and structural changes that are induced when high density polyethylene (HDPE) containing dispersion of nano-calcium carbonate is isothermally crystallized in the pressure range of 0.1-100 MPa. To delineate and separate the effects of applied crystallization pressure from nanoparticle effects, a relative comparison is made between neat HDPE and HDPE containing nano-calcium carbonate under similar experimental conditions. X-ray diffraction studies point toward the evolution of monoclinic phase at high crystallization pressure together with the commonly observed orthorhombic phase of HDPE. Furthermore, the nucleation of monoclinic phase is promoted by nanoparticles even at low crystallization pressure. The equilibrium melting point is insignificantly influenced on the addition of nanoparticle, such that the crystallization pressure has no obvious effect. The strong thermodynamic interaction between nano-calcium carbonate and HDPE is supported by the shift in glass transition temperature and changes in the modification of absorption bands of HDPE in Fourier transform infrared (FTIR) spectrum. Furthermore, the reinforcement of HDPE with nano-calcium carbonate increases impact strength and alters the micromechanism from crazing-tearing in polyethylene to fibrillated fracture in polymer nanocomposite, such that the fibrillation increases with crystallization pressure.

  2. 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.

  3. High-pressure phase equilibrium data for systems with carbon dioxide, {alpha}-humulene and trans-caryophyllene

    Energy Technology Data Exchange (ETDEWEB)

    Michielin, Eliane M.Z.; Rosso, Sibele R [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil); Franceschi, Elton; Borges, Gustavo R; Corazza, Marcos L; Oliveira, J Vladimir [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim, RS, 99700-000 (Brazil); Ferreira, Sandra R.S. [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil)], E-mail: sandra@enq.ufsc.br

    2009-01-15

    The aim of this work is to report phase equilibrium data for the binary systems (CO{sub 2} + {alpha}-humulene) and (CO{sub 2} + trans-caryophyllene), and for the ternary system (CO{sub 2} + {alpha}-humulene + trans-caryophyllene). Results from literature show that {alpha}-humulene and trans-caryophyllene are the main compounds responsible for the anti-inflammatory and anti-allergic characteristics attributed to the medicinal plant Cordia verbenacea D.C., hence giving importance to the phase behaviour investigation performed in this work. Phase equilibrium experiments were performed in a high-pressure, variable-volume view cell over the temperature range of T = (303 to 343) K and pressures up to 20 MPa. (Liquid + liquid) and (vapour + liquid + liquid) equilibrium were observed at T = 303 K, while (vapour + liquid) phase transitions were verified to occur from T = (313 to 343) K, for all systems studied. Thermodynamic modelling was performed using the Peng-Robinson equation of state and the classical quadratic mixing rules, with a satisfactory agreement between experimental and calculated values.

  4. Phase formation in the (1-y)BiFeO{sub 3}-yBiScO{sub 3} system under ambient and high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Salak, A.N., E-mail: salak@ua.pt [Department of Materials and Ceramic Engineering and CICECO – Aveiro Institute of Materials, University of Aveiro, 3810-193 Aveiro (Portugal); Khalyavin, D.D., E-mail: dmitry.khalyavin@stfc.ac.uk [ISIS Facility, Rutherford Appleton Laboratory, Chilton, OX11 0QX Didcot (United Kingdom); Pushkarev, A.V.; Radyush, Yu.V.; Olekhnovich, N.M. [Scientific-Practical Materials Research Centre of NAS of Belarus, P. Brovka Street, 19, 220072 Minsk (Belarus); Shilin, A.D.; Rubanik, V.V. [Institute of Technical Acoustics of NAS of Belarus, Lyudnikov Avenue, 13, 210023 Vitebsk (Belarus)

    2017-03-15

    Formation and thermal stability of perovskite phases in the BiFe{sub 1-y}Sc{sub y}O{sub 3} system (0≤y≤0.70) were studied. When the iron-to-scandium substitution rate does not exceed about 15 at%, the single-phase perovskite ceramics with the rhombohedral R3c symmetry (as that of the parent compound, BiFeO{sub 3}) can be prepared from the stoichiometric mixture of the respective oxides at ambient pressure. Thermal treatment of the oxide mixtures with a higher content of scandium results in formation of two main phases, namely a BiFeO{sub 3}-like R3c phase and a cubic (I23) sillenite-type phase based on γ-Bi{sub 2}O{sub 3}. Single-phase perovskite ceramics of the BiFe{sub 1-y}Sc{sub y}O{sub 3} composition were synthesized under high pressure from the thermally treated oxide mixtures. When y is between 0 and 0.25 the high-pressure prepared phase is the rhombohedral R3c with the √2a{sub p}×√2a{sub p}×2√3a{sub p} superstructure (a{sub p} ~ 4 Å is the pseudocubic perovskite unit-cell parameter). The orthorhombic Pnma phase (√2a{sub p}×4a{sub p}×2√2a{sub p}) was obtained in the range of 0.30≤y≤0.60, while the monoclinic C2/c phase (√6a{sub p}×√2a{sub p}×√6a{sub p}) is formed when y=0.70. The normalized unit-cell volume drops at the crossover from the rhombohedral to the orthorhombic composition range. The perovskite BiFe{sub 1-y}Sc{sub y}O{sub 3} phases prepared under high pressure are metastable regardless of their symmetry. At ambient pressure, the phases with the compositions in the ranges of 0.20≤y≤0.25, 0.30≤y<0.50 and 0.50≤y≤0.70 start to decompose above 970, 920 and 870 K, respectively. - Graphical abstract: Formation of perovskite phases in the BiFe{sub 1-y}Sc{sub y}O{sub 3} system when y≥0.15 requires application of pressure of several GPa. The phases formed under high pressure: R3c (0.20≤y≤0.25), Pnma (0.30≤y≤0.60) and C2/c (y≥0.70) are metastable. - Highlights: • Maximal Fe-to-Sc substitution rate in Bi

  5. High-pressure phase behavior of propyl lactate and butyl lactate in supercritical carbon dioxide

    International Nuclear Information System (INIS)

    Cho, Dong Woo; Shin, Jungin; Shin, Moon Sam; Bae, Won; Kim, Hwayong

    2012-01-01

    Highlights: ► The phase behavior of propyl lactate and butyl lactate in scCO 2 was measured. ► Experimental data were correlated by the PR-EOS. ► The critical constants were estimated by the three group contribution methods. ► Acentric factor was estimated by the Lee–Kesler method. ► The Nannoolal–Rarey and Lee–Kesler method shows the best correlation results. - Abstract: Lactate esters synthesized with lactic acid and ester are used as solvents and reactants in various industries, including agricultural chemistry, pharmaceuticals, electronics, and fine chemicals. Among lactate esters, high purity propyl lactate and butyl lactate are used to produce fine chemicals and in the synthesis of chiral intermediates for use in pesticides and drugs. However, distillation for the removal of propyl lactate and butyl lactate alters or degenerates products due the high boiling points of these two lactate esters. This problem can be solved by supercritical fluid extraction (SCFE) at lower temperatures. SCFE process requires high-pressure phase behavior data on CO 2 and lactates for its design and operation. In this study, high-pressure phase behavior of propyl lactate and butyl lactate in CO 2 was measured from (323.2 to 363.2) K using a variable-volume view cell apparatus. Experimental data were well correlated by the Peng–Robinson equation of state using the van der Waals one-fluid mixing rules. The critical constants were estimated by the Joback method, the Constantinou–Gani method, and the Nannoolal–Rarey method. Acentric factor was estimated by the Lee–Kesler method.

  6. High Accuracy, Miniature Pressure Sensor for Very High Temperatures, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — SiWave proposes to develop a compact, low-cost MEMS-based pressure sensor for very high temperatures and low pressures in hypersonic wind tunnels. Most currently...

  7. Phase transformation and conductivity in nanocrystal PbS under pressure

    DEFF Research Database (Denmark)

    Jiang, Jianzhong; Gerward, Leif; Secco, R.

    2000-01-01

    The grain-size effect on the phase transition induced by pressure in PbS was studied by in situ high-pressure electrical resistance and synchrotron radiation x-ray powder diffraction measurements. The mean transition pressure of the B1-to-B16 phase transformation was found to be 6.3±1.3 GPa in 8...... in terms of a decrease of energy band gap with increasing pressure. ©2000 American Institute of Physics....

  8. Anomalous perovskite PbRuO3 stabilized under high pressure

    Science.gov (United States)

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

    2013-01-01

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

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

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

    Science.gov (United States)

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

    2014-01-29

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

  11. 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.

  12. Pressure tuning of the morphotropic phase boundary in piezoelectric lead zirconate titanate

    International Nuclear Information System (INIS)

    Rouquette, J.; Haines, J.; Bornand, V.; Pintard, M.; Papet, Ph.; Bousquet, C.; Konczewicz, L.; Gorelli, F. A.; Hull, S.

    2004-01-01

    Titanium-rich PZT solid solutions were studied under high pressure by neutron and x-ray diffraction, Raman spectroscopy and dielectric measurements. The results show that high pressure stabilizes the ferroelectric monoclinic phases, which are proposed to be responsible for the high piezoelectric properties characteristic of the morphotropic composition PbZr 0.52 Ti 0.48 O 3 . Pressure may thus be used to tune the morphotropic phase boundary in the composition-pressure plane to include a wide range of titanium-rich PZT compositions

  13. High pressure phase transitions and compressibilities of Er2Zr2O7 and Ho2Zr2O7

    Science.gov (United States)

    Zhang, F. X.; Lang, M.; Becker, U.; Ewing, R. C.; Lian, J.

    2008-01-01

    Phase stability and compressibility of rare earth zirconates with the defect-fluorite structure were investigated by in situ synchrotron x-ray diffraction. A sluggish defect-fluorite to a cotunnitelike phase transformation occurred at pressures of ˜22 and ˜30GPa for Er2Zr2O7 and Ho2Zr2O7, respectively. Enhanced compressibility was found for the high pressure phase as a result of increasing cation coordination number and cation-anion bond length.

  14. High Pressure Phase Transitions and Compressibilities of Er2Zr2O7 and Ho2Zr2O7

    Energy Technology Data Exchange (ETDEWEB)

    Zhang,F.; Lang, M.; Becker, U.; Ewing, R.; Lian, J.

    2008-01-01

    Phase stability and compressibility of rare earth zirconates with the defect-fluorite structure were investigated by in situ synchrotron x-ray diffraction. A sluggish defect-fluorite to a cotunnitelike phase transformation occurred at pressures of {approx} 22 and {approx} 30 GPa for Er2Zr2O7 and Ho2Zr2O7, respectively. Enhanced compressibility was found for the high pressure phase as a result of increasing cation coordination number and cation-anion bond length.

  15. Pressure induced reactions amongst calcium aluminate hydrate phases

    KAUST Repository

    Moon, Ju-hyuk; Oh, Jae Eun; Balonis, Magdalena; Glasser, Fredrik P.; Clark, Simon M.; Monteiro, Paulo J.M.

    2011-01-01

    The compressibilities of two AFm phases (strätlingite and calcium hemicarboaluminate hydrate) and hydrogarnet were obtained up to 5 GPa by using synchrotron high-pressure X-ray powder diffraction with a diamond anvil cell. The AFm phases show abrupt

  16. Study of the low pressure (Black Phase) SmS properties

    International Nuclear Information System (INIS)

    Bordier, G.

    1987-03-01

    SmS has been studied for its transition from the low pressure black phase to the high pressure intermediate valence phase; but the black phase properties seem to be very rich. The variations which pressure of the low-temperature electronic transport properties show the existence of a semi-metallic phase within the black phase domain in a pressure-temperature diagram, for a pressure above 4 kbar, which corresponds to the so-called B'phase. We study the insulating low pressure phase with a model involving acceptor like states. Using electronic paramagnetic resonance experiments we observe a square symmetry trivalent samarium ion neighbour of a sulfure defect, and magnetically coupled with the lattice. This defect exists in two nearly symmetric configurations and the resonance line broadens with temperature in an actived way. It gives rise to metastable effects yielding conductivity relaxations, analysed with stretched exponential laws, because the defect traps magnetically conduction electrons forming a bound magnetic polaron. The relaxation time at zero field is temperature actived. We develop a phenomenological model that gives the good orders of magnitude for the trapping barrier and for the critical field corresponding to the maximum of the low temperature magnetoresistance [fr

  17. Ammonia-water mixtures at high pressures - Melting curves of ammonia dihydrate and ammonia monohydrate and a revised high-pressure phase diagram for the water-rich region. [in primordial solar system ices

    Science.gov (United States)

    Boone, S.; Nicol, M. F.

    1991-01-01

    The phase relations of some mixtures of ammonia and water are investigated to create a phase diagram in pressure-temperature-composition space relevant to the geophysical study of bodies in the outer solar system. The mixtures of NH3(x)H2O(1-x), where x is greater than 0.30 but less than 0.51, are examined at pressures and temperatures ranging from 0-6.5 GPa and 125-400 K, respectively. The ruby luminescence technique monitors the pressure and a diamond-anvil cell compresses the samples, and the phases are identified by means of normal- and polarized-light optical microscopy. The melting curve for NH3H2O(2) is described by the equation T = 176 + 60P - 8.5P squared for the ranges of 0.06-1.4 GPa and 179-243 K. The equation for NH3H2O is T = 194 + 37P - P squared, which represents a minor correction of a previous description by Johnson et al. (1985). Observed phase transitions are consistent with the high-pressure stability limit of NH3H2O(2), and the transition boundary is found to be linear.

  18. Phase behavior for the poly(alkyl methacrylate)+supercritical CO{sub 2}+DME mixture at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Yong-Seok; Chio, Sang-Won; Byun, Hun-Soo [Chonnam National University, Yeosu (Korea, Republic of)

    2016-01-15

    The phase behavior curves of binary and ternary system were measured for poly(alkyl methacrylate) in supercritical CO{sub 2}, as well as for the poly(alkyl methacrylate)+dimethyl ether (DME) (or 1-butene) in CO{sub 2}. The solubility curves are reported for the poly(alkyl methacrylate)+DME in supercritical CO{sub 2} at temperature from (300 to 465) K and a pressure from (3.66 to 248) MPa. Also, The high-pressure static-type apparatus of cloud-point curve was tested by comparing the measured phase behavior data of the poly(methyl methacrylate) [PMMA]+CO{sub 2}+20.0 and 30.4 wt% methyl methacrylate (MMA) system with literature data of 10.4, 28.8 and 48.4 wt% MMA concentration. The phase behavior data for the poly(alkyl methacrylate)+CO{sub 2}+DME mixture were measured in changes of the pressure-temperature (p, T) slope and with DME concentrations. Also, the cloud-point pressure for the poly(alkyl methacrylate)+1- butene solution containing supercritical CO{sub 2} shows from upper critical solution temperature (UCST) region to lower critical solution temperature (LCST) region at concentration range from (0.0 to 95) wt% 1-butene at below 455 K and at below 245MPa.

  19. Two-phase flows and heat transfer within systems with ambient pressure above the thermodynamic critical pressure

    Science.gov (United States)

    Hendricks, R. C.; Braun, M. J.; Mullen, R. L.

    1986-01-01

    In systems where the design inlet and outlet pressure P sub amb are maintained above the thermodynamic critical pressure P sub c, it is often assumed that heat and mass transfer are governed by single-phase relations and that two-phase flows cannot occur. This simple rule of thumb is adequate in many low-power designs but is inadequate for high-performance turbomachines, boilers, and other systems where two-phase regions can exist even though P sub amb P sub c. Heat and mass transfer and rotordynamic-fluid-mechanic restoring forces depend on momentum differences, and those for a two-phase zone can differ significantly from those for a single-phase zone. By using a laminar, variable-property bearing code and a rotating boiler code, pressure and temperature surfaces were determined that illustrate nesting of a two-phase region within a supercritical pressure region. The method of corresponding states is applied to bearings with reasonable rapport.

  20. 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.

  1. Experimental determination of CCl4 hydrate phase equlibria up to high pressures

    NARCIS (Netherlands)

    Shariati - Sarabi, A.; Lameris, G.H.; Peters, C.J.

    2015-01-01

    A number of hydrate phase boundaries of the binary system of tetrachloromethane (CCl4) + water were measured experimentally at several temperatures and from low pressures up to 89.25 MPa. These hydrate phase boundaries included hydrate–ice–vapor, hydrate–liquid CCl4–vapor, hydrate–water–vapor,

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-04-15

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

  3. Critical pressure of non-equilibrium two-phase critical flow

    Energy Technology Data Exchange (ETDEWEB)

    Minzer, U [Israel Electric Corp. Ltd., Haifa (Israel)

    1996-12-01

    Critical pressure is defined as the pressure existing at the exit edge of the piping, when it remains constant despite a decrease in the back. According to this definition the critical pressure is larger than the back pressure and for two-phase conditions below saturation pressure. The two-phase critical pressure has a major influence on the two-phase critical flow characteristics. Therefore it is of High significance in calculations of critical mass flux and critical depressurization rate, which are important in the fields of Nuclear Reactor Safety and Industrial Safety. At the Nuclear Reactor Safety field is useful for estimations of the Reactor Cooling System depressurization, the core coolant level, and the pressure build-up in the containment. In the Industrial Safety field it is helpful for estimating the leakage rate of toxic gases Tom liquefied gas pressure vessels, depressurization of pressure vessels, and explosion conditions due to liquefied gas release. For physical description of non-equilibrium two-phase critical flow it would be convenient to divide the flow into two stages. The first stage is the flow of subcooled liquid at constant temperature and uniform pressure drop (i.e., the case of incompressible fluid and uniform piping cross section). The rapid flow of the liquid causes a delay in the boiling of the liquid, which begins to boil below saturation pressure, at thermal non-equilibrium. The boiling is the beginning of the second stage, characterized by a sharp increase of the pressure drop. The liquid temperature on the second stage is almost constant because most of the energy for vaporization is supplied from the large pressure drop The present work will focus on the two-phase critical pressure of water, since water serves as coolant in the vast majority of nuclear power reactors throughout the world. (author).

  4. Critical pressure of non-equilibrium two-phase critical flow

    International Nuclear Information System (INIS)

    Minzer, U.

    1996-01-01

    Critical pressure is defined as the pressure existing at the exit edge of the piping, when it remains constant despite a decrease in the back. According to this definition the critical pressure is larger than the back pressure and for two-phase conditions below saturation pressure. The two-phase critical pressure has a major influence on the two-phase critical flow characteristics. Therefore it is of High significance in calculations of critical mass flux and critical depressurization rate, which are important in the fields of Nuclear Reactor Safety and Industrial Safety. At the Nuclear Reactor Safety field is useful for estimations of the Reactor Cooling System depressurization, the core coolant level, and the pressure build-up in the containment. In the Industrial Safety field it is helpful for estimating the leakage rate of toxic gases Tom liquefied gas pressure vessels, depressurization of pressure vessels, and explosion conditions due to liquefied gas release. For physical description of non-equilibrium two-phase critical flow it would be convenient to divide the flow into two stages. The first stage is the flow of subcooled liquid at constant temperature and uniform pressure drop (i.e., the case of incompressible fluid and uniform piping cross section). The rapid flow of the liquid causes a delay in the boiling of the liquid, which begins to boil below saturation pressure, at thermal non-equilibrium. The boiling is the beginning of the second stage, characterized by a sharp increase of the pressure drop. The liquid temperature on the second stage is almost constant because most of the energy for vaporization is supplied from the large pressure drop The present work will focus on the two-phase critical pressure of water, since water serves as coolant in the vast majority of nuclear power reactors throughout the world. (author)

  5. 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.

  6. High Pressure Electrochemical Oxygen Generation for ISS, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Giner, Inc. has developed an advanced high pressure electrochemical oxygen concentrator (EOC) that offers a simple alternative to the use of pressure swing...

  7. Phase Field Theory and Analysis of Pressure-Shear Induced Amorphization and Failure in Boron Carbide Ceramic

    Directory of Open Access Journals (Sweden)

    John D. Clayton

    2014-07-01

    Full Text Available A nonlinear continuum phase field theory is developed to describe amorphization of crystalline elastic solids under shear and/or pressure loading. An order parameter describes the local degree of crystallinity. Elastic coefficients can depend on the order parameter, inelastic volume change may accompany the transition from crystal to amorphous phase, and transitional regions parallel to bands of amorphous material are penalized by interfacial surface energy. Analytical and simple numerical solutions are obtained for an idealized isotropic version of the general theory, for an element of material subjected to compressive and/or shear loading. Solutions compare favorably with experimental evidence and atomic simulations of amorphization in boron carbide, demonstrating the tendency for structural collapse and strength loss with increasing shear deformation and superposed pressure.

  8. Spin Crossover and the Magnetic P- T Phase Diagram of Hematite at High Hydrostatic Pressures and Cryogenic Temperatures

    Science.gov (United States)

    Gavriliuk, A. G.; Struzhkin, V. V.; Mironovich, A. A.; Lyubutin, I. S.; Troyan, I. A.; Chow, P.; Xiao, Y.

    2018-02-01

    The magnetic properties of the α-Fe2O3 hematite at a high hydrostatic pressure have been studied by synchrotron Mössbauer spectroscopy (nuclear forward scattering (NFS)) on iron nuclei. Time-domain NFS spectra of hematite have been measured in a diamond anvil cell in the pressure range of 0-72 GPa and the temperature range of 36-300 K in order to study the magnetic properties at a phase transition near a critical pressure of 50 GPa. In addition, Raman spectra at room temperature have been studied in the pressure range of 0-77 GPa. Neon has been used as a pressure-transmitting medium. The appearance of an intermediate electronic state has been revealed at a pressure of 48 GPa. This state is probably related to the spin crossover in Fe3+ ions at their transition from the high-spin state (HS, S = 5/2) to a low-spin one (LS, S = 1/2). It has been found that the transient pressure range of the HS-LS crossover is extended from 48 to 55 GPa and is almost independent of the temperature. This surprising result differs fundamentally from other cases of the spin crossover in Fe3+ ions observed in other crystals based on iron oxides. The transition region of spin crossover appears because of thermal fluctuations between HS and LS states in the critical pressure range and is significantly narrowed at cooling because of the suppression of thermal excitations. The magnetic P- T phase diagram of α-Fe2O3 at high pressures and low temperatures in the spin crossover region has been constructed according to the results of measurements.

  9. The effects of Na on high pressure phases of CuIn0.5Ga0.5Se2 from ab initio calculation

    International Nuclear Information System (INIS)

    Pluengphon, P; Bovornratanaraks, T; Pinsook, U; Vannarat, S

    2012-01-01

    The effects of Na atoms on high pressure structural phase transitions of CuIn 0.5 Ga 0.5 Se 2 (CIGS) were studied by an ab initio method using density functional theory. At ambient pressure, CIGS is known to have chalcopyrite (I 4-bar 2 d) structure. The high pressure phase transitions of CIGS were proposed to be the same as the order in the CuInSe 2 phase transitions which are I 4-bar 2 d→F m 3-bar m→C m c m structures. By using the mixture atoms method, the Na concentration in CIGS was studied at 0.1, 1.0 and 6.25%. The positive mixing enthalpy of Na at In/Ga sites (Na InGa ) is higher than that of Na at Cu sites (Na Cu ). It confirmed previous studies that Na preferably substitutes on the Cu sites more than the (In, Ga) sites. From the energy-volume curves, we found that the effect of the Na substitutes is to reduce the hardness of CIGS under high pressure. The most significant effects occur at 6.25% Na. We also found that the electronic density of states of CIGS near the valence band maximum is increased noticeably in the chalcopyrite phase. The band gap is close in the cubic and orthorhombic phases. Also, the Na Cu -Se bond length in the chalcopyrite phase is significantly reduced at 6.25% Na, compared with the pure Cu-Se bond length. Consequently, the energy band gap in this phase is wider than in pure CIGS, and the gap increased at the rate of 31 meV GPa -1 under pressure. The Na has a small effect on the transition pressure. The path of transformation from the cubic to orthorhombic phase was derived. The Cu-Se plane in the cubic phase displaced relatively parallel to the (In, Ga)-Se plane by 18% in order to transform to the Cmcm phase. The enthalpy barrier is 0.020 eV/atom, which is equivalent to a thermal energy of 248 K. We predicted that F m 3-bar m and Cmcm can coexist in some pressure range. (paper)

  10. The pressure-temperature phase diagram of pressure induced organic superconductors β-(BDA-TTP){2}MCl{4} (M = Ga, Fe)

    Science.gov (United States)

    Choi, E. S.; Graf, D.; Brooks, J. S.; Yamada, J.; Tokumoto, M.

    2004-04-01

    We investigate the pressure-temperature phase diagram of β -(BDA-TTP){2}MCl{4} (M=Ga, Fe), which shows a metal-insulator (MI) transition around 120 K at ambient pressure. By applying pressure, the insulating phase is suppressed. When the pressure is higher than 5.5 kbar, the superconducting phase appears in both salts with Tc ˜ 3 K for M=Ga and 2.2 K for M=Fe. We also observed Shubnikov-de Haas (SdH) oscillations at high magnetic field in both salts, where the SdH frequencies are found to be very similar each other. Key words. organic superconductor, pressure, phase diagram.

  11. Pressure induced structural phase transition of OsB 2: First-principles calculations

    Science.gov (United States)

    Ren, Fengzhu; Wang, Yuanxu; Lo, V. C.

    2010-04-01

    Orthorhombic OsB 2 was synthesized at 1000 °C and its compressibility was measured by using the high-pressure X-ray diffraction in a Diacell diamond anvil cell from ambient pressure to 32 GPa [R.W. Cumberland, et al. (2005)]. First-principles calculations were performed to study the possibility of the phase transition of OsB 2. An analysis of the calculated enthalpy shows that orthorhombic OsB 2 can transfer to the hexagonal phase at 10.8 GPa. The calculated results with the quasi-harmonic approximation indicate that this phase transition pressure is little affected by the thermal effect. The calculated phonon band structure shows that the hexagonal P 6 3/ mmc structure (high-pressure phase) is stable for OsB 2. We expect the phase transition can be further confirmed by the experimental work.

  12. Influence of pressure on the solid state phase transformation of Cu–Al–Bi alloy

    International Nuclear Information System (INIS)

    Gong, Li; Jian-Hua, Liu; Wen-Kui, Wang; Ri-Ping, Liu

    2010-01-01

    The solid state phase transformation of Cu-Al-Bi alloy under high pressure was investigated by x-ray diffraction, energy dispersive spectroscopy and transmission electron microscopy. Experimental results show that the initial crystalline phase in the Cu-Al-Bi alloy annealed at 750 °C under the pressures in the range of 0–6 GPa is α-Cu solid solution (named as α-Cu phase below), and high pressure has a great influence on the crystallisation process of the Cu-Al-Bi alloy. The grain size of the α-Cu phase decreases with increasing pressure as the pressure is below about 3 GPa, and then increases (P > 3 GPa). The mechanism for the effects of high pressure on the crystallisation process of the alloy has been discussed. (condensed matter: structure, thermal and mechanical properties)

  13. Pressure induced structural phase transition of OsB2: First-principles calculations

    International Nuclear Information System (INIS)

    Ren Fengzhu; Wang Yuanxu; Lo, V.C.

    2010-01-01

    Orthorhombic OsB 2 was synthesized at 1000 deg. C and its compressibility was measured by using the high-pressure X-ray diffraction in a Diacell diamond anvil cell from ambient pressure to 32 GPa [R.W. Cumberland, et al. (2005)]. First-principles calculations were performed to study the possibility of the phase transition of OsB 2 . An analysis of the calculated enthalpy shows that orthorhombic OsB 2 can transfer to the hexagonal phase at 10.8 GPa. The calculated results with the quasi-harmonic approximation indicate that this phase transition pressure is little affected by the thermal effect. The calculated phonon band structure shows that the hexagonal P 6 3 /mmc structure (high-pressure phase) is stable for OsB 2 . We expect the phase transition can be further confirmed by the experimental work. - Abstract: Graphical Abstract Legend (TOC Figure): Table of Contents Figure Pressure induced structural phase transition from the orthorhombic structure to the hexagonal one for OsB 2 takes place under 10.8 GPa (0 K), 10.35 GPa (300, 1000 K) by the first-principles predictions.

  14. Influence of Adsorption and Capillary Pressure on Phase Equilibria Inside Shale Reservoirs

    DEFF Research Database (Denmark)

    Sandoval, Diego R.; Yan, Wei; Michelsen, Michael L.

    2018-01-01

    is moderate in comparison to the that at low pressure and high temperature. The adsorption effects are stronger for the gas bulk phase region, leading to bigger changes in the gas phase composition and the shift of the dew point curve. PVT simulations of two model reservoir fluid systems show significant...... envelope is different. In general, a much shrunk phase envelope with a shifted critical point is observed. The heavier components are preferentially adsorbed in the whole pressure and temperature range studied here. At high pressure and low temperature, the selectivity towards heavier components...

  15. Advances in high pressure research in condensed matter: proceedings of the international conference on condensed matter under high pressures

    International Nuclear Information System (INIS)

    Sikka, S.K.; Gupta, Satish C.; Godwal, B.K.

    1997-01-01

    The use of pressure as a thermodynamic variable for studying condensed matter has become very important in recent years. Its main effect is to reduce the volume of a substance. Thus, in some sense, it mimics the phenomena taking place during the cohesion of solids like pressure ionization, modifications in electronic properties and phase changes etc. Some of the phase changes under pressure lead to synthesis of new materials. The recent discovery of high T c superconductivity in YBa 2 Cu 3 O 7 may be indirectly attributed to the pressure effect. In applied fields like simulation of reactor accident, design of inertial confinement fusion schemes and for understanding the rock mechanical effects of shock propagation in earth due to underground nuclear explosions, the pressure versus volume relations of condensed matter are a vital input. This volume containing the proceedings of the International Conference on Condensed Matter Under High Pressure covers various aspects of high pressure pertaining to equations of state, phase transitions, electronic, optical and transport properties of solids, atomic and molecular studies, shock induced reactions, energetic materials, materials synthesis, mineral physics, geophysical and planetary sciences, biological applications and food processing and advances in experimental techniques and numerical simulations. Papers relevant to INIS are indexed separately

  16. High pressure phase transition and anharmonic properties of Zn1-xMxSe (M=Cd, Fe and Mn) diluted magnetic semiconductor

    International Nuclear Information System (INIS)

    Talati, Mina; Shinde, Satyam; Jha, Prafulla K.

    2004-01-01

    The present work employs interionic potential approach based on charge transfer effect to calculate and describe the high pressure phase transition and elastic behaviour of the diluted magnetic semiconductors Zn 1-x M x Se (M=Cd, Fe and Mn). We have obtained a reasonably good agreement between present calculated values and experimentally observed data on the phase transition pressures. The volume collapses and high pressure behaviours are also in reasonably good agreement with the available data for all compounds under consideration. The variations of elastic constants and their combinations with pressure follow a systematic trend, identical to that observed in other compounds of zinc blende structure family. The present approach has also succeeded in predicting the Born and relative stability criteria

  17. 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.

  18. High pressure Moessbauer spectroscopy of perovskite iron oxide

    International Nuclear Information System (INIS)

    Nasu, Saburo; Suenaga, Tomoya; Morimoto, Shotaro; Kawakami, Takateru; Kuzushita, Kaori; Takano, Mikio

    2003-01-01

    High-pressure 57 Fe Moessbauer spectroscopy using a diamond anvil cell has been performed for perovskite iron oxides SrFeO 3 , CaFeO 3 and La 1/3 Sr 2/3 O 3 . The charge states and the magnetic dependency to pressure were determined. Pressure magnetic phase diagrams of these perovskite iron oxides are determined up to about 70 GPa. To be clear the magnetic ordered state, they are measured up to 7.8 T external magnetic fields at 4.5K. The phase transition of these perovskite oxides to ferromagnetisms with high magnetic ordered temperature is observed. In higher pressure, high spin-low spin transition of oxides besides CaFeO 3 is generated. The feature of Moessbauer spectroscopy, perovskite iron oxide and Moessbauer spectroscopy under high pressure are explained. (S.Y.)

  19. Exploration of phase transition in ThS under pressure: An ab-initio investigation

    Science.gov (United States)

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

    2018-04-01

    The ab-initio total energy calculations have been performed in thorium sulphide (ThS) to explore its high pressure phase stability. Our calculations predict a phase transformation from ambient rocksalt type structure (B1 phase) to a rhombohedral structure (R-3m phase) at ˜ 15 GPa and subsequently R-3m phase transforms to CsCl type structure (B2 phase) at ˜ 45 GPa. The first phase transition has been identified as second order type; whereas, the second transition is of first order type with volume discontinuity of 6.5%. The predicted high pressure R-3m phase is analogous to the experimentally observed hexagonal (distorted fcc) phase (Benedict et al., J. Less-Common Met., 1984) above 20 GPa. Further, using these calculations we have derived the equation of state which has been utilized to determine various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus at ambient conditions.

  20. Novel High Pressure Pump-on-a-Chip Technology, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — HJ Science & Technology, Inc. proposes to develop a novel high pressure "pump-on-a-chip" (HPPOC) technology capable of generating high pressure and flow rate on...

  1. 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

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

    Science.gov (United States)

    Polsin, D. N.

    2017-10-01

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

  3. Stability of the high pressure phase Fe3S2 up to Earth's core pressures in the Fe-S-O and the Fe-S-Si systems

    Science.gov (United States)

    Zurkowski, C. C.; Chidester, B.; Davis, A.; Brauser, N.; Greenberg, E.; Prakapenka, V. B.; Campbell, A.

    2017-12-01

    Earth's core is comprised of an iron-nickel alloy that contains 5-15% of a light element component. The abundance and alloying capability of sulfur, silicon and oxygen in the bulk Earth make them important core alloy candidates; therefore, the high-pressure phase equilibria of the Fe-S-O and Fe-S-Si systems are relevant for understanding the possible chemistry of Earth's core. Previously, a Fe3S2 phase was recognized as a low-pressure intermediate phase in the Fe-FeS system that is stable from 14-21 GPa, but the structure of this phase has not been resolved. We report in-situ XRD and chemical analysis of recovered samples to further examine the stability and structure of Fe3S2 as it coexists with other phases in the Fe-S-O and Fe-S-Si systems. In situ high P-T synchrotron XRD experiments were conducted in the laser-heated diamond anvil cell to determine the equilibrium phases in Fe75S7O18 and Fe80S5Si15 compositions between 30 and 174 GPa and up to 3000 K. In the S,O-rich samples, an orthorhombic Fe3S2 phase coexists with hcp-Fe, Fe3S and FeO and undergoes two monoclinic distortions between 60 and 174 GPa. In the S,Si-rich samples, the orthorhombic Fe3S2 phase was observed up to 115 GPa. With increasing pressure, the Fe3S2 phase becomes stable to higher temperatures in both compositions, suggesting possible Fe3(S,O)2 or Fe3(S,Si)2 solid solutions. SEM analysis of a laser heated Fe75S7O18 sample recovered from 40 GPa and 1450 K confirms a Fe3(S,O)2 phase with O dissolved into the structure. Based on the current melting data in the Fe-S-O and Fe-S-Si systems, the Fe3(S,O)2 stability field intersects the solidus in the outer core and could be a possible liquidus phase in Fe,S,O-rich planetary cores, whereas Fe3S is the stable sulfide at outer core pressures in Fe,S,Si-rich systems.

  4. Vibrational properties of ZnTe at high pressures

    International Nuclear Information System (INIS)

    Camacho, J.; Loa, I.; Syassen, K.; Cantarero, A.

    2002-01-01

    Raman spectra of ZnTe were measured under hydrostatic pressures up to 15 GPa at T=300 K. Results for the frequencies of first- and second-order Raman features of the zincblende phase (0-9.5 GPa) are used to set up a rigid-ion model of the phonon dispersion relations under pressure. Calculated phonon densities of states, mode Grueneisen parameters and the thermal expansion coefficient as a function of pressure are discussed. The effect of pressure on the widths and intensities of Raman spectral features is considered. Raman spectra of high-pressure phases of ZnTe are reported. These spectra indicate the possible existence of a new phase near 13 GPa, intermediate between the cinnabar and orthorhombic (Cmcm) phases of ZnTe. (author)

  5. Vibrational properties of ZnTe at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Camacho, J. [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany) and Instituto de Ciencia de Materiales, Universidad de Valencia, Valencia (Spain)]. E-mail: Juana.Camacho@uv.es; Loa, I.; Syassen, K. [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany); Cantarero, A. [Instituto de Ciencia de Materiales, Universidad de Valencia, Valencia (Spain)

    2002-02-04

    Raman spectra of ZnTe were measured under hydrostatic pressures up to 15 GPa at T=300 K. Results for the frequencies of first- and second-order Raman features of the zincblende phase (0-9.5 GPa) are used to set up a rigid-ion model of the phonon dispersion relations under pressure. Calculated phonon densities of states, mode Grueneisen parameters and the thermal expansion coefficient as a function of pressure are discussed. The effect of pressure on the widths and intensities of Raman spectral features is considered. Raman spectra of high-pressure phases of ZnTe are reported. These spectra indicate the possible existence of a new phase near 13 GPa, intermediate between the cinnabar and orthorhombic (Cmcm) phases of ZnTe. (author)

  6. Phase equilibrium measurements and thermodynamic modelling for the system (CO2 + ethyl palmitate + ethanol) at high pressures

    International Nuclear Information System (INIS)

    Gaschi, Priscilla S.; Mafra, Marcos R.; Ndiaye, Papa M.; Corazza, Marcos L.

    2013-01-01

    Graphical abstract: Ethyl palmitate and biodiesel comparison in a pressure–composition diagram for the systems (CO 2 + ethyl palmitate + biodiesel), at different temperatures. Highlights: ► We measured VLE, LLE, and VLLE for the system (CO 2 + ethyl palmitate + ethanol). ► The saturation pressures were obtained using a variable-volume view cell. ► Phase envelope of (CO 2 + ethyl palmitate) is different that (CO 2 + soybean oil biodiesel). ► The experimental data were modeled using PR-vdW2 and PR–WS equations of state. - Abstract: This work reports phase equilibrium measurements for the binary {CO 2 (1) + ethyl palmitate(2)} and ternary {CO 2 (1) + ethyl palmitate(2) + ethanol(3)} systems at high pressures. There is currently great interest in biodiesel production processes involving supercritical and/or pressurized solvents, such as non-catalytic supercritical biodiesel production and enzyme-catalysed biodiesel production. Also, supercritical CO 2 can offer an interesting alternative for glycerol separation in the biodiesel purification step in a water-free process. In this context, the main goal of this work was to investigate the phase behaviour of binary and ternary systems involving CO 2 , a pure constituent of biodiesel ethyl palmitate and ethanol. Experiments were carried out in a high-pressure variable-volume view cell with operating temperatures ranging from (303.15 to 353.15) K and pressures up to 21 MPa. The CO 2 mole fraction ranged from 0.5033 to 0.9913 for the binary {CO 2 (1) + ethyl palmitate(2)} system and from 0.4436 to 0.9712 for ternary system {CO 2 (1) + ethyl palmitate(2) + ethanol(3)} system with ethyl ester to ethanol molar ratios of (1:6), (1:3), and (1:1). For the systems investigated, vapour–liquid (VL), liquid–liquid (LL) and vapour–liquid–liquid (VLL) phase transitions were observed. The experimental data sets were successfully modeled using the Peng–Robinson equation of state with the classical van der Waals

  7. High pressure antiferrodistortive phase transition in mixed crystals of EuTiO{sub 3} and SrTiO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Parisiades, Paraskevas, E-mail: paraskevas.parisiadis@univ-paris-diderot.fr [Laboratoire Matériaux et Phénoménes Quantiques (UMR 7162 CNRS), Université Paris Diderot-Paris 7, Paris Cedex 13 (France); ID27 Beamline, European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble (France); Saltarelli, Francesco [Sapienza University of Rome, Physics Dept., Piazzale Aldo Moro 5, 00185 Roma (Italy); Liarokapis, Efthymios [Department of Physics, National Technical University of Athens, GR-15780 Athens (Greece); Köhler, Jürgen; Bussmann-Holder, Annette [Max-Planck-Institute for Solid State Research, Heisenbergstrasse 1, D-70569 Stuttgart (Germany)

    2016-06-15

    We report a detailed high pressure study on Eu{sub 1−x}Sr{sub x}TiO{sub 3} polycrystalline samples using synchrotron x-ray diffraction. We have observed a second-order antiferrodistortive phase transition for all doping levels which corresponds to the transition that has been previously explored as a function of temperature. The analysis of the compression mechanism by calculating the lattice parameters, spontaneous strains and tilt angles of the TiO{sub 6} octahedra leads to a high pressure phase diagram for Eu{sub 1−x}Sr{sub x}TiO{sub 3}.

  8. Thermoelectric power and phase transitions in lanthanides under pressure up to 20 GPa

    International Nuclear Information System (INIS)

    Ovsyannikov, Sergey V.; Shchennikov, Vladimir V.; Goshchitskii, Boris N.

    2007-01-01

    Pressure dependencies of thermopower S of rare-earth metals (Ce and Pr) in a pressure P range of 0-20 GPa and at room temperature are reported. A non-monotonic behaviour of S(P) has been established both at pressure-induced phase transitions: fcc → modified fcc → monoclinic → tetragonal lattice for Ce, and double hexagonal close packed (dhcp) → fcc → modified fcc → monoclinic for Pr. S kept a positive sign for the all high-pressure phases mentioned. Simultaneous measurements of sample contraction have revealed anomalies in the vicinity of the transitions in qualitative agreement with diffraction volumetric data published before. The S(P) dependencies were analysed on the basis of the known results of electronic structure calculation for the Ce and Pr phases. An advantage was demonstrated of the thermopower method in the study of phase transitions and electronic structure of high-pressure phases

  9. 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)

  10. Phenomenology of polymorphism: The topological pressure-temperature phase relationships of the dimorphism of finasteride

    Energy Technology Data Exchange (ETDEWEB)

    Gana, Ines [EAD Physico-chimie Industrielle du Medicament (EA 4066), Faculte de Pharmacie, Universite Paris Descartes, 4 Avenue de l' Observatoire, 75006 Paris (France) and Etablissement pharmaceutique de l' Assistance Publique - Hopitaux de Paris, Agence Generale des Equipements et Produits de Sante, 7 Rue du Fer a moulin, 75005 Paris (France); Ceolin, Rene [EAD Physico-chimie Industrielle du Medicament (EA 4066), Faculte de Pharmacie, Universite Paris Descartes, 4 Avenue de l' Observatoire, 75006 Paris (France); Rietveld, Ivo B., E-mail: ivo.rietveld@parisdescartes.fr [EAD Physico-chimie Industrielle du Medicament (EA 4066), Faculte de Pharmacie, Universite Paris Descartes, 4 Avenue de l' Observatoire, 75006 Paris (France)

    2012-10-20

    Highlights: Black-Right-Pointing-Pointer The topological pressure-temperature phase diagram for the dimorphism of finasteride. Black-Right-Pointing-Pointer Pressure affects phase equilibria: an enantiotropic phase relationship turning monotropic at high pressure. Black-Right-Pointing-Pointer The influence of pressure on phase behavior inferred from data obtained under ordinary conditions. - Abstract: Knowledge of the phase behavior in the solid state of active pharmaceutical ingredients is important for the development of stable drug formulations. The topological method for the construction of pressure-temperature phase diagrams has been applied to study the phase behavior of finasteride. It is demonstrated that with basic calorimetric measurements and X-ray diffraction sufficient data can be obtained to construct a complete topological pressure-temperature phase diagram. The dimorphism observed for finasteride gives rise to a phase diagram similar to the paradigmatic diagram of sulfur. The solid-solid phase relationship is enantiotropic at ordinary pressure and becomes monotropic at elevated pressure, where solid I is the only stable phase.

  11. 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.

  12. Employment of a novel ultrasonic method to investigate high pressure phase transitions in oleic acid

    Science.gov (United States)

    Rostocki, A. J.; Siegoczyński, R. M.; Kiełczyński, P.; Szalewski, M.; Balcerzak, A.; Zduniak, M.

    2011-06-01

    In this work, the variation of sound velocity with hydrostatic pressure for oleic acid is evaluated up to 350 MPa. During the measurement, we identified the phase transformation of oleic acid and the presence of the hysteresis of the dependence of sound velocity on pressure. From the performed measurements, it can be seen that the dependence of sound velocity on pressure can be used to investigate phase transformations in natural oils. Ultrasonic waves were excited and detected using piezoelectric LiNbO3(Y-36 cut) 5 MHz transducers. The phase velocity of the longitudinal ultrasonic waves was measured using a cross-correlation method to evaluate the time of flight.

  13. Pressure-induced structural phase transformation and superconducting properties of titanium mononitride

    Science.gov (United States)

    Li, Qian; Guo, Yanan; Zhang, Miao; Ge, Xinlei

    2018-03-01

    In this work, we have systematically performed the first-principles structure search on titanium mononitride (TiN) within Crystal Structure AnaLYsis by Particle Swarm Optimization (CALYPSO) methodology at high pressures. Here, we have confirmed a phase transition from cubic rock-salt (fcc) phase to CsCl (bcc) phase of TiN at ∼348 GPa. Further simulations reveal that the bcc phase is dynamically stable, and could be synthesized experimentally in principle. The calculated elastic anisotropy decreases with the phase transformation from fcc to bcc structure under high pressures, and the material changes from ductile to brittle simultaneously. Moreover, we found that both structures are superconductive with the superconducting critical temperature of 2-12 K.

  14. 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.

  15. High pressure 129I Moessbauer studies of GeI4 molecular crystals

    International Nuclear Information System (INIS)

    Pasternak, M.P.; Taylor, R.D.

    1989-01-01

    The Moessbauer effect in 129 I in conjunction with Diamond-Anvil-Cell high pressure techniques was applied to investigate the high pressure phase(s) of the molecular crystal GeI 4 . The 129 I Quadrupole Interaction was the main probe for characterizing the intermolecular structural transformation with pressure. With increasing pressure, at about 15 GPAa, the onset of a partial molecular-association phase (HP1) is first observed. In HP1 two out of the four iodines strongly overlap to form linear chains of GeI 4 . The HP1 phase coexists with the low pressure (LP) molecular phase, but its population increases with increasing pressure. At P ∼20 GPa a second high pressure phase (HP2) is identified where all four iodines strongly overlap to form a three dimensional, fully molecular-associated structure. With increasing pressure and at P > 20 GPa, HP2 is the only phase up to P = 34 GPa, the highest pressure used. A significant hysteresis of the relative abundances with pressure is observed. The isomer shift of the HP2 and HP1 structures is considerably larger than that of the LP one. 11 refs., 3 figs

  16. High pressure 129I Moessbauer studies of GeI4 molecular crystals

    International Nuclear Information System (INIS)

    Pasternak, M.P.; Los Alamos National Lab.; Taylor, R.D.

    1990-01-01

    The Moessbauer effect in 129 I in cunjunction with Diamond-Anvil-Cell high pressure techniques was applied to investigate the high pressure phase(s) of the molecular crystal GeI 4 . The 129 I Quadrupole Interaction was the main probe for characterizing the intermolecular structural transformation with pressure. With increasing pressure, at about 15 GPa, the onset of a partial molecular-association phase (HP1) is first observed. In HP1 two out of the four iodines strongly overlap to form linear chains of GeI 4 . The HP1 phase coexists with the low pressure (LP) molecular phase, but its population increases with increasing pressure. At P≅20 GPa a second high pressure phase (HP2) is identified where all four iodines strongly overlap to form a three dimensional, fully molecular-associated structure. With increasing pressure and at P>20 GPa, HP2 is the only phase up to P=34 GPa, the highest pressure used. A significant hysteresis of the relative abundances with pressure is observed. The isomer shift of the HP2 and HP1 structures is considerably larger than that of the LP one. (orig.)

  17. 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.

  18. Study of thermal pressure and phase transitions in H2O using optical pressure sensors in the diamond anvil cell

    International Nuclear Information System (INIS)

    Sundberg, Sara; Lazor, Peter

    2004-01-01

    We present results of a study on the phase equilibria and pressure-volume-temperature relations for water and ice VII using an optical system designed for Raman spectroscopy and pressure-temperature measurements. The study shows that the strontium borate sensor represents an important tool for high-pressure-high-temperature manometry for temperatures below 600 K. In the pressure-temperature ranges 0-5 GPa and 240-600 K we detected phase transformations between four phases of H 2 O as documented by Raman spectra, pressure-temperature scans, and visual observations. Analysis of the interference fringes and comparison of the experimental data on thermal pressure with the published equations of state (EOSs) show that the heating/cooling cycles were carried out under quasi-isochoric conditions. The experimental results are discussed/analysed on the basis of different EOSs for water and ice

  19. Raman spectroscopic studies of the polymorphism in ZrO2 at high pressures

    International Nuclear Information System (INIS)

    Arashi, H.; Ishigame, M.

    1982-01-01

    The Raman spectra of ZrO 2 at high pressures are measured at room temperature using a diamondanvil pressure-cell. Two kinds of pressure transmitting medium, methanol and NaCl, are used to see the effect of stress components on the phase transformation. The pressure of phase transformation shows a considerable difference between the two media. In the case of methanol, a phase transformation is observed at 3.5 GPa, while in the case of NaCl, at 5.4 GPa. In the high-pressure phase, 19 Raman bands are observed. This number of bands far exceeds that which is expected for the tetragonal phase, D/sub 4h/ 15 in space group. From the relation between the number of Raman bands and the crystal structure, it is more reasonable to consider that the high-pressure phase belongs to a orthorhombic system. The space group of the high-pressure phase is discussed on the basis of the observed number of Raman bands. (author)

  20. Oxidative stress and acute-phase response in patients with pressure sores.

    Science.gov (United States)

    Cordeiro, Maria Bernarda Cavalcanti; Antonelli, Elida Juliana; da Cunha, Daniel Ferreira; Júnior, Alceu Afonso Jordão; Júnior, Virmondes Rodrigues; Vannucchi, Helio

    2005-09-01

    We investigated the relation between oxidative stress and the occurrence of the acute-phase response with serum ascorbic acid and alpha-tocopherol levels in patients with pressure sores. The following groups of patients were studied: 1) those who had patients with pressure sores, 2) those who had pneumonia, and 3) those who did not develop pressure sores or any type of infection (control). Concentrations of total proteins, albumin, creatinine, iron, ferritin, transferrin, C-reactive protein, alpha1-acid glycoprotein, total iron-binding capacity, ascorbic acid, alpha-tocopherol, and malondialdehyde were measured during the first days of hospitalization. Albumin concentrations were significantly lower (P pressure sores compared with controls. Concentrations of ascorbic acid and alpha-tocopherol were significantly decreased (P pressure sores or infection, whereas malondialdehyde concentrations were significantly increased (P pressure sores and 10 of 12 patients (83.33%) with pneumonia presented serum ascorbic acid concentrations below the reference value (34 to 91 micromol/L). Concentrations of ascorbic acid and alpha-tocopherol versus malondialdehyde were significantly correlated in the three patient groups (r = -0.44, P pressure sores and acute infection present a systemic inflammatory response accompanied by an increase in lipid peroxidation that is associated with decreased serum ascorbic acid and alpha-tocopherol levels, suggesting that these patients may be at risk for important nutritional deficiencies.

  1. An atmospheric pressure high-temperature laminar flow reactor for investigation of combustion and related gas phase reaction systems.

    Science.gov (United States)

    Oßwald, Patrick; Köhler, Markus

    2015-10-01

    A new high-temperature flow reactor experiment utilizing the powerful molecular beam mass spectrometry (MBMS) technique for detailed observation of gas phase kinetics in reacting flows is presented. The reactor design provides a consequent extension of the experimental portfolio of validation experiments for combustion reaction kinetics. Temperatures up to 1800 K are applicable by three individually controlled temperature zones with this atmospheric pressure flow reactor. Detailed speciation data are obtained using the sensitive MBMS technique, providing in situ access to almost all chemical species involved in the combustion process, including highly reactive species such as radicals. Strategies for quantifying the experimental data are presented alongside a careful analysis of the characterization of the experimental boundary conditions to enable precise numeric reproduction of the experimental results. The general capabilities of this new analytical tool for the investigation of reacting flows are demonstrated for a selected range of conditions, fuels, and applications. A detailed dataset for the well-known gaseous fuels, methane and ethylene, is provided and used to verify the experimental approach. Furthermore, application for liquid fuels and fuel components important for technical combustors like gas turbines and engines is demonstrated. Besides the detailed investigation of novel fuels and fuel components, the wide range of operation conditions gives access to extended combustion topics, such as super rich conditions at high temperature important for gasification processes, or the peroxy chemistry governing the low temperature oxidation regime. These demonstrations are accompanied by a first kinetic modeling approach, examining the opportunities for model validation purposes.

  2. An atmospheric pressure high-temperature laminar flow reactor for investigation of combustion and related gas phase reaction systems

    Energy Technology Data Exchange (ETDEWEB)

    Oßwald, Patrick; Köhler, Markus [Institute of Combustion Technology, German Aerospace Center (DLR), Pfaffenwaldring 38-40, D-70569 Stuttgart (Germany)

    2015-10-15

    A new high-temperature flow reactor experiment utilizing the powerful molecular beam mass spectrometry (MBMS) technique for detailed observation of gas phase kinetics in reacting flows is presented. The reactor design provides a consequent extension of the experimental portfolio of validation experiments for combustion reaction kinetics. Temperatures up to 1800 K are applicable by three individually controlled temperature zones with this atmospheric pressure flow reactor. Detailed speciation data are obtained using the sensitive MBMS technique, providing in situ access to almost all chemical species involved in the combustion process, including highly reactive species such as radicals. Strategies for quantifying the experimental data are presented alongside a careful analysis of the characterization of the experimental boundary conditions to enable precise numeric reproduction of the experimental results. The general capabilities of this new analytical tool for the investigation of reacting flows are demonstrated for a selected range of conditions, fuels, and applications. A detailed dataset for the well-known gaseous fuels, methane and ethylene, is provided and used to verify the experimental approach. Furthermore, application for liquid fuels and fuel components important for technical combustors like gas turbines and engines is demonstrated. Besides the detailed investigation of novel fuels and fuel components, the wide range of operation conditions gives access to extended combustion topics, such as super rich conditions at high temperature important for gasification processes, or the peroxy chemistry governing the low temperature oxidation regime. These demonstrations are accompanied by a first kinetic modeling approach, examining the opportunities for model validation purposes.

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

    Science.gov (United States)

    Kavner, A.

    2015-12-01

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

  4. High pressure Moessbauer spectroscopy of perovskite iron oxide

    CERN Document Server

    Nasu, S; Morimoto, S; Kawakami, T; Kuzushita, K; Takano, M

    2003-01-01

    High-pressure sup 5 sup 7 Fe Moessbauer spectroscopy using a diamond anvil cell has been performed for perovskite iron oxides SrFeO sub 3 , CaFeO sub 3 and La sub 1 sub / sub 3 Sr sub 2 sub / sub 3 O sub 3. The charge states and the magnetic dependency to pressure were determined. Pressure magnetic phase diagrams of these perovskite iron oxides are determined up to about 70 GPa. To be clear the magnetic ordered state, they are measured up to 7.8 T external magnetic fields at 4.5K. The phase transition of these perovskite oxides to ferromagnetisms with high magnetic ordered temperature is observed. In higher pressure, high spin-low spin transition of oxides besides CaFeO sub 3 is generated. The feature of Moessbauer spectroscopy, perovskite iron oxide and Moessbauer spectroscopy under high pressure are explained. (S.Y.)

  5. 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

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

    CERN Document Server

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

    2002-01-01

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

  7. Automatic torque magnetometer for vacuum-to-high-pressure hydrogen environments

    International Nuclear Information System (INIS)

    Larsen, J.W.; Livesay, B.R.

    1979-01-01

    An automatic torque magnetometer has been developed for use in high-pressure hydrogen. It will contain pressures ranging from vacuum to 200 atm of hydrogen gas at sample temperatures greater than 400 0 C. This magnetometer, which uses an optical lever postion sensor and a restoring force technique has an operating range of 2.0 x 10 3 dyn cm to l.6 x 10 -4 dyn cm. An accompanying digital data collection system extends the sensitivity to 1 x 10 -5 dyn cm as well as increasing the data handling capacity of the system. The magnetic properties of thin films in high-temperature and high-pressure hydrogen environments can be studied using this instruments

  8. Pressure-induced phase transformation in zircon-type orthovanadate SmVO4 from experiment and theory

    International Nuclear Information System (INIS)

    Popescu, C; Garg, Alka B; Errandonea, D; Sans, J A; Rodriguez-Hernández, P; Radescu, S; Muñoz, A; Achary, S N; Tyagi, A K

    2016-01-01

    The compression behavior of zircon-type samarium orthovanadate, SmVO 4 , has been investigated using synchrotron-based powder x-ray diffraction and ab initio calculations of up to 21 GPa. The results indicate the instability of ambient zircon phase at around 6 GPa, which transforms to a high-density scheelite-type phase. The high-pressure phase remains stable up to 21 GPa, the highest pressure reached in the present investigations. On pressure release, the scheelite phase is recovered. The crystal structure of the high-pressure phase and the equations of state for the zircon- and scheelite-type phases have been determined. Various compressibilities, such as the bulk, axial and bond compressibilities, estimated from the experimental data are found to be in good agreement with the results obtained from theoretical calculations. The calculated elastic constants show that the zircon structure becomes mechanically unstable beyond the transition pressure. Overall there is good agreement between the experimental and theoretical findings. (paper)

  9. Measurement of gas-liquid two-phase flow around horizontal tube bundle using SF6-water. Simulating high-pressure high-temperature gas-liquid two-phase flow of PWR/SG secondary coolant side at normal pressure

    International Nuclear Information System (INIS)

    Ishikawa, Atsushi; Imai, Ryoj; Tanaka, Takahiro

    2014-01-01

    In order to improve prediction accuracy of analysis code used for design and development of industrial products, technology had been developed to create and evaluate constitutive equation incorporated in analysis code. The experimental facility for PWR/SG U tubes part was manufactured to measure local void fraction and gas-liquid interfacial velocity with forming gas-liquid upward two-phase flow simulating high-pressure high-temperature secondary coolant (water-steam) rising vertically around horizontal tube bundle. The experimental facility could reproduce flow field having gas-liquid density ratio equivalent to real system with no heating using SF6 (Sulfur Hexafluoride) gas at normal temperature and pressure less than 1 MPa, because gas-liquid density ratio, surface tension and gas-liquid viscosity ratio were important parameters to determine state of gas-liquid two-phase flow and gas-liquid density ratio was most influential. Void fraction was measured by two different methods of bi-optical probe and conductivity type probe. Test results of gas-liquid interfacial velocity vs. apparent velocity were in good agreement with existing empirical equation within 10% error, which could confirm integrity of experimental facility and appropriateness of measuring method so as to set up original constitutive equation in the future. (T. Tanaka)

  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. 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.

  12. 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.

  13. Pressure Effects on Solid State Phase Transformation of Aluminium Bronze in Cooling Process

    International Nuclear Information System (INIS)

    Hai-Yan, Wang; Jian-Hua, Liu; Gui-Rong, Peng; Yan, Chen; Yu-Wen, Liu; Fei, Li; Wen-Kui, Wang

    2009-01-01

    Effects of high pressure (6 GPa) on the solid state phase transformation kinetic parameters of aluminum bronze during the cooling process are investigated, based on the measurement and calculation of its solid state phase transformation temperature, duration and activation energy and the observation of its microstructures. The results show that high pressure treatment can reduce the solid phase transformation temperature and activation energy in the cooling process and can shorten the phase transformation duration, which is favorable when forming fine-grained aluminum bronze

  14. Evaluation of High Pressure Components of Fuel Injection Systems Using Speckle Interferometry

    OpenAIRE

    Basara, Adis

    2007-01-01

    The modern high pressure fuel injection systems installed in engines provide a highly efficient combustion process accompanied by low emissions of exhaust gases and an impressive level of dynamic response. The design and development of mechanical components for such systems pose a great challenge, since they have to operate under extremely high fluctuating pressures (e.g. up to 2000 bar) for a long lifetime (more than 1000 injections per minute). The permanent change between a higher and a lo...

  15. Microstructure and mechanical properties of an Al–Mg alloy solidified under high pressures

    International Nuclear Information System (INIS)

    Jie, J.C.; Zou, C.M.; Brosh, E.; Wang, H.W.; Wei, Z.J.; Li, T.J.

    2013-01-01

    Highlights: •Al–42.2Mg alloy was solidified under pressures of 1, 2, and 3 GPa and the microstructure analyzed. •A thermodynamic calculation of the Al–Mg phase diagram at high pressures was performed. •The phase content changes from predominantly γ-Al 12 Mg 17 at 1 GPa to FCC solid solution at 3 GPa. •The β-Al 3 Mg 2 is predicted to remain stable at low temperatures but is not observed. •The alloy solidified at high pressure has remarkably enhanced ultimate tensile strength. -- Abstract: Phase formation, the microstructure and its evolution, and the mechanical properties of an Al–42.2 at.% Mg alloy solidified under high pressures were investigated. After solidification at pressures of 1 GPa and 2 GPa, the main phase is the γ phase, richer in Al than in equilibrium condition. When the pressure is further increased to 3 GPa, the main phase is the supersaturated Al(Mg) solid solution with Mg solubility up to 41.6 at.%. Unlike in similar alloys solidified at ambient pressure, the β phase does not appear. Calculated high-pressure phase diagrams of the Al–Mg system show that although the stability range of the β phase is diminished with pressure, it is still thermodynamically stable at room temperature. Hence, the disappearance of the β phase is interpreted as kinetic suppression, due to the slow diffusion rate at high pressures, which inhibits solid–solid reactions. The Al–42.2 at.% Mg alloy solidified under 3 GPa has remarkably enhanced ultimate tensile strength compared to the alloy solidified under normal atmospheric pressure

  16. 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.

  17. La Substitution and Pressure Studies on CeCoSi: A Possible Antiferroquadrupolar Ordering Induced by Pressure

    Science.gov (United States)

    Tanida, Hiroshi; Muro, Yuji; Matsumura, Takeshi

    2018-02-01

    The La-substitution and pressure effects on antiferromagnet CeCoSi with a tetragonal crystal structure were investigated in order to clarify the origin of the pressure induced ordered phase (PIOP) with an enormously high transition temperature of T0 ˜ 38 K. By substituting Ce with La, the PIOP shifts to high pressures, and the maximum value of T0 is suppressed, indicating that the PIOP originates from a Ce-Ce interaction. At T0, the magnetic susceptibility exhibits not a cusp, but an increase with decreasing temperature, as is frequently observed in antiferroquadrupolar (AFQ) ordering. Based on these results, we propose that a possible origin of the PIOP is an AFQ ordered phase of Ce-4f electron. Due to the lack of local inversion symmetry at the Ce sites, the AFQ order could be accompanied by odd parity multipolar moments. Since there is no clear evidence of successive transitions below T0, the remaining Kramers degeneracy could be lifted by the Kondo coupling.

  18. Phase composition and microhardness of rapidly quenched Al-Fe alloys after high pressure torsion deformation

    Energy Technology Data Exchange (ETDEWEB)

    Tcherdyntsev, V.V.; Kaloshkin, S.D.; Gunderov, D.V.; Afonina, E.A.; Brodova, I.G.; Stolyarov, V.V.; Baldokhin, Yu.V.; Shelekhov, E.V.; Tomilin, I.A

    2004-07-15

    Aluminium-based Al-Fe alloys with Fe content of 2, 8, and 10 wt.% were prepared by rapid quenching (RQ) from the melt at a rate of 10{sup 6} K/s. Structure of the alloys was examined by X-ray diffraction (XRD) and Moessbauer spectroscopy. Phase transformations of RQ alloys by high pressure torsion (HPT) were studied. Dependences of phase composition on the intensity of HPT were investigated. Microhardness measurements of HPT alloys show a considerable structural heterogeneity of specimens, the dependence of microhardness on the radius of the pills was found out. Phase composition and microhardness during the heating were investigated. At the initial step of heating (120-150 deg. C), an increase in microhardness was observed, whereas further heating leads to a decrease in the microhardness.

  19. High-pressure phases in the system W-O. Pt. 2

    International Nuclear Information System (INIS)

    Barabanenkov, Yu.A.; Zakharov, N.D.; Zibrov, I.P.; Filonenko, V.P.; Werner, P.; Popov, A.I.; Valkovskii, M.D.

    1993-01-01

    A new type of tungsten oxide has been synthesized from a mixture of W and WO 3 by a solid-phase sintering method under high-pressure conditions. The crystal structure of the new oxide was investigated by HRTEM, selected-area electron diffraction and X-ray powder diffraction. The structure belongs to space group Pbam or P2 1 2 1 2 and has the following unit-cell parameters: a=21.431(9), b=17.766(7), c=3.783(2) A, V=1440 A 3 , Z=32, D x =8.33 g cm -3 . The structural model and W-cation positions were determined by HRTEM and image processing. X-ray powder analysis and the SHELX computer program were used to prove the proposed structural model: N=158, R=0.075, U iso (W)=0.019(3), U iso (O)=0.055(12) A 2 . The investigated crystal structure is, in fact, similar to WO 2.72 and is formed by W-O octahedra and pentagonal bipyramids. (orig.)

  20. The effect of high non-hydrostatic pressure on III-V semiconductors: zinc blende to wurtzite structural phase transition and multiphase generation

    International Nuclear Information System (INIS)

    Pizani, P S; Jasinevicius, R G

    2014-01-01

    Raman scattering was employed to study structural phase transitions of InSb, GaSb and GaAs induced by highly non-hydrostatic pressures applied by mechanical impact, in which high compression/decompression rates are imposed to the sample. The results showed that is possible to produce several structural phases localized in different micrometric regions of the same sample: the zinc blende to possibly wurtzite structural phase transition and the generation of a multiphase state.

  1. 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.

  2. 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.

  3. Pressure-induced crystallization and phase transformation of amorphous selenium: Raman spectroscopy and x-ray diffraction studies

    International Nuclear Information System (INIS)

    Yang Kaifeng; Cui Qiliang; Hou Yuanyuan; Liu Bingbing; Zhou Qiang; Hu Jingzhu; Mao, H-K; Zou Guangtian

    2007-01-01

    High-pressure Raman spectroscopy studies have been carried out on amorphous Se (a-Se) at room temperature in a diamond anvil cell with an 830 nm exciting line. Raman evidence for the pressure-induced crystallization of a-Se and the coexistence of the unknown high-pressure phase with the hexagonal phase is presented for the first time. Further experimental proof of high-pressure angle-dispersive x-ray diffraction studies for a-Se indicates that the unknown high-pressure phase is also a mixture phase of the tetragonal I4 1 /acd and Se IV structure. Our Raman and x-ray diffraction results suggest that hexagonal Se I undergoes a direct transition to triclinic Se III at about 19 GPa, which is in good agreement with the theoretical prediction

  4. 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

  5. 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

  6. Two-phase flow in volatile oil reservoir using two-phase pseudo-pressure well test method

    Energy Technology Data Exchange (ETDEWEB)

    Sharifi, M.; Ahmadi, M. [Calgary Univ., AB (Canada)

    2009-09-15

    A study was conducted to better understand the behaviour of volatile oil reservoirs. Retrograde condensation occurs in gas-condensate reservoirs when the flowing bottomhole pressure (BHP) lowers below the dewpoint pressure, thus creating 4 regions in the reservoir with different liquid saturations. Similarly, when the BHP of volatile oil reservoirs falls below the bubblepoint pressure, two phases are created in the region around the wellbore, and a single phase (oil) appears in regions away from the well. In turn, higher gas saturation causes the oil relative permeability to decrease towards the near-wellbore region. Reservoir compositional simulations were used in this study to predict the fluid behaviour below the bubblepoint. The flowing bottomhole pressure was then exported to a well test package to diagnose the occurrence of different mobility regions. The study also investigated the use of a two-phase pseudo-pressure method on volatile and highly volatile oil reservoirs. It was concluded that this method can successfully predict the true permeability and mechanical skin. It can also distinguish between mechanical skin and condensate bank skin. As such, the two-phase pseudo-pressure method is particularly useful for developing after-drilling well treatment and enhanced oil recovery process designs. However, accurate relative permeability and PVT data must be available for reliable interpretation of the well test in volatile oil reservoirs. 18 refs., 3 tabs., 9 figs.

  7. High pressure study of a highly energetic nitrogen-rich carbon nitride, cyanuric triazide

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-12-21

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

  8. High pressure synthesis of amorphous TiO{sub 2} nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Li, Quanjun; Liu, Ran; Wang, Tianyi; Xu, Ke; Dong, Qing; Liu, Bo; Liu, Bingbing, E-mail: liubb@jlu.edu.cn [State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Liu, Jing [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)

    2015-09-15

    Amorphous TiO{sub 2} nanotubes with diameters of 8-10 nm and length of several nanometers were synthesized by high pressure treatment of anatase TiO{sub 2} nanotubes. The structural phase transitions of anatase TiO{sub 2} 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 TiO{sub 2} nanoparticles and nanoribbons. The relationship between the LDA form and α-PbO{sub 2} phase was revealed by high-resolution transmission electron microscopy (HRTEM) study. In addition, the bulk modulus (B{sub 0} = 158 GPa) of the anatase TiO{sub 2} 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 TiO{sub 2} nanotubes.

  9. Review of modern instrumentation for magnetic measurements at high pressure and low temperature

    International Nuclear Information System (INIS)

    Wang, X.; Kamenev, K.V.

    2015-01-01

    High-pressure magnetic susceptibility experiments can provide insights into the changes in magnetic behavior and electric properties which can accompany extreme compressions of material. Instrumentation plays an important role in the experimental work in this field since 1990s. Here we present a comprehensive review of the high-pressure instrumentation development for magnetic measurement from the engineering perspective in the last 20 years. Suitable nonmagnetic materials for high pressure cell are introduced initially. Then we focus on the existing cells developed for magnetic property measurement system (MPMS) SQUID magnetometer from Quantum Design (USA). Two categories of high pressure cells for this system are discussed in detail respectively. Some high pressure cells with built-in magnetic measurement system are also reviewed

  10. Pressure effects on high temperature steam oxidation of Zircaloy-4

    International Nuclear Information System (INIS)

    Park, Kwangheon; Kim, Kwangpyo; Ryu, Taegeun

    2000-01-01

    The pressure effects on Zircaloy-4 (Zry-4) cladding in high temperature steam have been analyzed. A double layer autoclave was made for the high pressure, high temperature oxidation tests. The experimental test temperature range was 700 - 900 deg C, and pressures were 0.1 - 15 MPa. Steam partial pressure turns out to be an important one rather than total pressure. Steam pressure enhances the oxidation rate of Zry-4 exponentially. The enhancement depends on the temperature, and the maximum exists between 750 - 800 deg C. Pre-existing oxide layer decreases the enhancement about 40 - 60%. The acceleration of oxidation rate by high pressure team seems to be originated from the formation of cracks by abrupt transformation of tetragonal phase in oxide, where the un-stability of tetragonal phase comes from the reduction of surface energy by steam. (author)

  11. Phase transformations in a Cu−Cr alloy induced by high pressure torsion

    International Nuclear Information System (INIS)

    Korneva, Anna; Straumal, Boris; Kilmametov, Askar; Chulist, Robert; Straumal, Piotr; Zięba, Paweł

    2016-01-01

    Phase transformations induced by high pressure torsion (HPT) at room temperature in two samples of the Cu-0.86 at.% Cr alloy, pre-annealed at 550 °C and 1000 °C, were studied in order to obtain two different initial states for the HPT procedure. Observation of microstructure of the samples before HPT revealed that the sample annealed at 550 °C contained two types of Cr precipitates in the Cu matrix: large particles (size about 500 nm) and small ones (size about 70 nm). The sample annealed at 1000 °C showed only a little fraction of Cr precipitates (size about 2 μm). The subsequent HPT process resulted in the partial dissolution of Cr precipitates in the first sample and dissolution of Cr precipitates with simultaneous decomposition of the supersaturated solid solution in another. However, the resulting microstructure of the samples after HPT was very similar from the standpoint of grain size, phase composition, texture analysis and hardness measurements. - Highlights: • Cu−Cr alloy with two different initial states was deformed by HPT. • Phase transformations in the deformed materials were studied. • SEM, TEM and X-ray diffraction techniques were used for microstructure analysis. • HPT leads to formation the same microstructure independent of the initial state.

  12. Phase stability and elastic properties of Tan+1AlCn (n = 1-3) at high pressure and elevated temperature

    International Nuclear Information System (INIS)

    Music, Denis; Emmerlich, Jens; Schneider, Jochen M

    2007-01-01

    We have studied the electronic structure of Ta n+1 AlC n (space group P6 3 /mmc,n = 1-3) under uniform compression from 0 to 60 GPa and at temperatures from 0 to 1500 K using ab initio calculations. These phases can be characterized by alternating layers of high and low electron density and are referred to as nanolaminates. At 0 K we observe similar compressibilities in both the a and c directions for all phases investigated. This is unusual for nanolaminates. Based on the density of states analysis, we propose that these similar compressibilities may be caused by an increase in Ta-Al and Ta-Ta bonding strength as well as a stronger long-range interaction between TaC-TaC layers. No evidence of a phase transition is observed as the pressure is increased to 60 GPa. However, as the temperature is increased to approximately 1000 K without applying pressure, a first-order phase transition occurs in Ta 3 AlC 2 . These results are relevant for applications of Ta n+1 AlC n at elevated temperature and pressure

  13. Anisotropy of the ferromagnetic L10 phase in the Mn-Al-C alloys induced by high-pressure spark plasma sintering

    Science.gov (United States)

    Tyrman, Muriel; Ahmim, Smail; Pasko, Alexandre; Etgens, Victor; Mazaleyrat, Frédéric; Quetel-Weben, Simon; Perrière, Loïc; Guillot, Ivan

    2018-05-01

    The metastable τ-phase of MnAl equi-atomic compound belongs to a family of ferromagnetic alloys with L10 crystal structure. Stabilization of the phase by adding 2 at. % using manganese carbide (Mn23C6) enhances the magnetization in relation with the increase in lattice volume. It is thus a promising candidate for rare-earth-free permanent magnets. Coercivity of Mn-Al-C alloys being still weak, there is an interest to see to which extend sintering/transformation of the ɛ-phase by Spark Plasma Sintering (SPS) can increase the coercivity and the anisotropy. The structural and the magnetic properties were studied for samples sintered at 550 °C under uniaxial pressure of 100, 200, 300 and 400 MPa. Coercivity, remanence and anistotropy appears with the sintering pressure. The high pressure applied while sintering produces preferential orientation of the flake-shaped grains which influences the remanence.

  14. 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}.

  15. 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)

  16. Longitudinal sound velocities, elastic anisotropy, and phase transition of high-pressure cubic H2O ice to 82 GPa

    Science.gov (United States)

    Kuriakose, Maju; Raetz, Samuel; Hu, Qing Miao; Nikitin, Sergey M.; Chigarev, Nikolay; Tournat, Vincent; Bulou, Alain; Lomonosov, Alexey; Djemia, Philippe; Gusev, Vitalyi E.; Zerr, Andreas

    2017-10-01

    Water ice is a molecular solid whose behavior under compression reveals the interplay of covalent bonding in molecules and forces acting between them. This interplay determines high-pressure phase transitions, the elastic and plastic behavior of H2O ice, which are the properties needed for modeling the convection and internal structure of the giant planets and moons of the solar system as well as H2O -rich exoplanets. We investigated experimentally and theoretically elastic properties and phase transitions of cubic H2O ice at room temperature and high pressures between 10 and 82 GPa. The time-domain Brillouin scattering (TDBS) technique was used to measure longitudinal sound velocities (VL) in polycrystalline ice samples compressed in a diamond anvil cell. The high spatial resolution of the TDBS technique revealed variations of VL caused by elastic anisotropy, allowing us to reliably determine the fastest and the slowest sound velocity in a single crystal of cubic H2O ice and thus to evaluate existing equations of state. Pressure dependencies of the single-crystal elastic moduli Ci j(P ) of cubic H2O ice to 82 GPa have been obtained which indicate its hardness and brittleness. These results were compared with ab initio calculations. It is suggested that the transition from molecular ice VII to ionic ice X occurs at much higher pressures than proposed earlier, probably above 80 GPa.

  17. Phase separation and pressure drop of two-phase flow in vertical manifolds

    International Nuclear Information System (INIS)

    Zetzmann, K.

    1982-01-01

    The splitting of a two-phase mass flow in a tube manifold results in a separation between liquid and gas phase. A study is presented of the phase distribution and the related two-phase pressure drop for vertical manifolds in the technically relevant geometry and flow parameter region of an air-water-flow. At the outlet changes in the gas/fluid-radio are observed which are proportional to this ratio at the inlet. The separation characteristic strongly depends on the massflow through the junction. Empirical equations are given to calculate the separation. Measuring the pressure drop at main- and secondary tube of the manifold the additional pressure drop can be obtained. If these results are related with the dynamic pressure at the inlet, two-phase resistance coefficients can be deduced, which may be tested by empirical relations. (orig.) [de

  18. Frictional pressure drop of high pressure steam-water two-phase flow in internally helical ribbed tubes

    International Nuclear Information System (INIS)

    Tingkuan, C.; Xuanzheng, C.

    1987-01-01

    It is well known that the internally helical ribbed tubes are effective in suppressing the dry-out in boiling tubes at high pressures, so they are widely used as furnace water wall tubes in modern large steam power boilers. Design of the boilers requires the data on frictional pressure drop characteristics of the ribbed tubes, but they are not sufficient now. This paper describes the experimental results on the adiabatic frictional pressure drop in both horizontal ribbed tubes with measured mean inside diameter of 11.69 mm and 35.42 mm at high pressure from 10 to 21 MPa, mass flow rate from 350 to 3800 kg/m/sup 2/s and steam quality from 0 to 1 in our high pressure electrically heated water loop. Simultaneously, both smooth tubes under the same conditions for comparison. Based on the tests the correlation for determining the frictional pressure drop of internally ribbed tubes are proposed

  19. Pigmentary glaucoma accompanied by Usher syndrome.

    Science.gov (United States)

    Koucheki, Behrooz; Jalali, Kamran Hodjat

    2012-08-01

    To report a case of pigmentary glaucoma (PG) accompanied by Usher syndrome. Case report. The results were presented after standard ocular examination, visual field test, anterior segment and fundus photography, electroretinography, and otolaryngology consultation were conducted. Typical retinitis pigmentosa, flat electroretinography, congenital sensorineural hearing loss, high intraocular pressure, Krukenberg spindle, iris concavity, radial iris transillumination defect, severe pigment deposition on the trabecular meshwork, and glaucomatous optic nerve damage were indicative of PG accompanied by Usher syndrome. In some rare cases, PG may coexist with Usher syndrome. Common findings of Usher syndrome, including night blindness, impaired vision, visual field defects, and retinal changes may distract the clinician from considering the diagnosis of glaucoma. Such association should be borne in mind to make a timely diagnosis and treatment possible.

  20. B1 to B2 structural phase transition in LiF under pressure

    Science.gov (United States)

    Jain, Aayushi; Dixit, R. C.

    2018-05-01

    In the last few decades the alkali halides emerged as crystals with useful applications and their high-pressure behaviour is the most intensively studied subject in high-pressure physics/chemistry, material science, and geosciences. Most alkali halides follow the B1 (NaCl-type)→B2 (CsCl-type) phase-transition route under pressure. In the present paper, we have investigated the characteristics of structural phase transition that occurred in Lithium Florid compound under high pressure. The transition pressure of B1-B2 was calculated using an effective interionic interaction potential (EIOP). The changes of the characteristics of crystals like, Gibbs free energy, cohesive energy, volume collapse, and lattice constant are calculated for the B1 and B2 structures. These data were compared with the available experimental and theoretical data.

  1. 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.

  2. 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

  3. A high pressure x-ray diffraction study of titanium disulfide

    International Nuclear Information System (INIS)

    Aksoy, Resul; Selvi, Emre; Knudson, Russell; Ma Yanzhang

    2009-01-01

    A high pressure angle dispersive synchrotron x-ray diffraction study of titanium disulfide (TiS 2 ) was carried out to pressures of 45.5 GPa in a diamond-anvil cell. We observed a phase transformation of TiS 2 beginning at about 20.7 GPa. The structure of the high pressure phase needs further identification. By fitting the pressure-volume data to the third-order Birch-Murnaghan equation of state, the bulk modulus, K 0T , was determined to be 45.9 ± 0.7 GPa with its pressure derivative, K' 0T , being 9.5 ± 0.3 at pressures lower than 17.8 GPa. It was found that the compression behavior of TiS 2 is anisotropic along the different axes. The compression ratio of the c-axis is about nine times larger than the a-axis when pressures are lower than 1 GPa. It suddenly decreases to three times larger at pressures of about 3 GPa. This ratio shows a linear decrease with a slope of negative 0.048 at pressures below phase transformation.

  4. Pressure-induced change of the electronic state in the tetragonal phase of CaFe2As2

    International Nuclear Information System (INIS)

    Sakaguchi, Yui; Ikeda, Shugo; Kuse, Tetsuji; Kobayashi, Hisao

    2014-01-01

    We have investigated the electronic states of single-crystal CaFe 2 As 2 under hydrostatic pressure using 57 Fe Mössbauer spectroscopy and magnetization measurements. The center shift and the quadrupole splitting were refined from observed 57 Fe Mössbauer spectra using the single-crystalline sample under pressure at room temperature. A discontinuous decrease in the pressure dependence of the refined center shift was observed at 0.33 GPa without any anomaly in the pressure dependence of the refined quadrupole splitting, indicating a purely electronic state change in CaFe 2 As 2 with a tetragonal structure. Such a change is shown to be reflected in the peak-like anomalies observed in the pressure dependences of the magnetic susceptibility at 0.26 GPa above 150 K. Our results reveal that this pressure-induced electronic state change suppresses the tetragonal-to-orthorhombic structural phase transition accompanied by an antiferromagnetic ordering. We further observed superconductivity in CaFe 2 As 2 below ∼8 K around 0.33 GPa although our sample was not in a single phase at this pressure. These findings suggest that the electronic state change observed in CaFe 2 As 2 with the tetragonal structure is relevant to the appearance of the pressure-induced superconductivity in AFe 2 As 2 . (paper)

  5. Rapid formation of electric field profiles in repetitively pulsed high-voltage high-pressure nanosecond discharges

    International Nuclear Information System (INIS)

    Ito, Tsuyohito; Kobayashi, Kazunobu; Hamaguchi, Satoshi; Czarnetzki, Uwe

    2010-01-01

    Rapid formation of electric field profiles has been observed directly for the first time in nanosecond narrow-gap parallel-plate discharges at near-atmospheric pressure. The plasmas examined here are of hydrogen, and the field measurement is based on coherent Raman scattering (CRS) by hydrogen molecules. Combined with the observation of spatio-temporal light emission profiles by a high speed camera, it has been found that the rapid formation of a high-voltage thin cathode sheath is accompanied by fast propagation of an ionization front from a region near the anode. Unlike well-known parallel-plate discharges at low pressure, the discharge formation process at high pressure is almost entirely driven by electron dynamics as ions and neutral species are nearly immobile during the rapid process. (fast track communication)

  6. Measurement of mass flux in high temperature high pressure steam-water two-phase flow using a combination of Pitot tubes and a gamma densitometer

    International Nuclear Information System (INIS)

    Chan, A.M.C.; Bzovey, D.

    1990-01-01

    The design and calibration of a two-phase mass-flux measurement device making use of a Pitot-tube rake and a gamma densitometer are described. Five Pitot tubes and three chordal void-fraction measurements are used. Similar devices have been reported previously. The present device is designed for easy operation and simple data interpretation for both axisymmetric and non-axisymmetric flows under high pressure transient two-phase flow conditions. The device was calibrated using a vertical two-phase flow loop as well as a model-scale pump loop in horizontal orientation. Good agreement between the measured two-phase mass fluxes and the single-phase values was obtained in both cases. (orig.)

  7. 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.

  8. Manipulating Liquids With Acoustic Radiation Pressure Phased Arrays

    Science.gov (United States)

    Oeftering, Richard C.

    1999-01-01

    High-intensity ultrasound waves can produce the effects of "Acoustic Radiation Pressure" (ARP) and "acoustic streaming." These effects can be used to propel liquid flows and to apply forces that can be used to move or manipulate floating objects or liquid surfaces. NASA's interest in ARP includes the remote-control agitation of liquids and the manipulation of bubbles and drops in liquid experiments and propellant systems. A high level of flexibility is attained by using a high-power acoustic phased array to generate, steer, and focus a beam of acoustic waves. This is called an Acoustic Radiation Pressure Phased Array, or ARPPA. In this approach, many acoustic transducer elements emit wavelets that converge into a single beam of sound waves. Electronically coordinating the timing, or "phase shift," of the acoustic waves makes it possible to form a beam with a predefined direction and focus. Therefore, a user can direct the ARP force at almost any desired point within a liquid volume. ARPPA lets experimenters manipulate objects anywhere in a test volume. This flexibility allow it to be used for multiple purposes, such as to agitate liquids, deploy and manipulate drops or bubbles, and even suppress sloshing in spacecraft propellant tanks.

  9. Pressure-dependence of the phase transitions and thermal expansion in zirconium and hafnium pyrovanadate

    Energy Technology Data Exchange (ETDEWEB)

    Gallington, Leighanne C.; Hester, Brett R.; Kaplan, Benjamin S. [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332‐0400 (United States); Wilkinson, Angus P., E-mail: angus.wilkinson@chemistry.gatech.edu [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332‐0400 (United States); School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA 30332‐0245 (United States)

    2017-05-15

    Low or negative thermal expansion (NTE) has been previously observed in members of the ZrP{sub 2}O{sub 7} family at temperatures higher than their order-disorder phase transitions. The thermoelastic properties and phase behavior of the low temperature superstructure and high temperature negative thermal expansion phases of ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} were explored via in situ variable temperature/pressure powder x-ray diffraction measurements. The phase transition temperatures of ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} exhibited a very strong dependence on pressure (∼700 K GPa), with moderate compression suppressing the formation of their NTE phases below 513 K. Compression also reduced the magnitude of the coefficients of thermal expansion in both the positive and negative thermal expansion phases. Additionally, the high temperature NTE phase of ZrV{sub 2}O{sub 7} was found to be twice as stiff as the low temperature positive thermal expansion superstructure (24 and 12 GPa respectively). - Graphical abstract: The temperature at which ZrV{sub 2}O{sub 7} transforms to a phase displaying negative thermal expansion is strongly pressure dependent. The high temperature form of ZrV{sub 2}O{sub 7} is elastically stiffer than the low temperature form. - Highlights: • The order-disorder phase transition temperatures in ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} are strongly pressure dependent (∼700 K.GPa). • The high temperature (disordered) phase of ZrV{sub 2}O{sub 7} is much stiffer than the ambient temperature (ordered) phase. • Compression reduces the magnitude of the negative thermal expansion in the high temperature phase of ZrV{sub 2}O{sub 7}.

  10. The α → ω Transformation in Titanium-Cobalt Alloys under High-Pressure Torsion

    Directory of Open Access Journals (Sweden)

    Askar R. Kilmametov

    2017-12-01

    Full Text Available The pressure influence on the α → ω transformation in Ti–Co alloys has been studied during high pressure torsion (HPT. The α → ω allotropic transformation takes place at high pressures in titanium, zirconium and hafnium as well as in their alloys. The transition pressure, the ability of high pressure ω-phase to retain after pressure release, and the pressure interval where α and ω phases coexist depend on the conditions of high-pressure treatment. During HPT in Bridgeman anvils, the high pressure is combined with shear strain. The presence of shear strain as well as Co addition to Ti decreases the onset of the α → ω transition from 10.5 GPa (under quasi-hydrostatic conditions to about 3.5 GPa. The portion of ω-phase after HPT at 7 GPa increases in the following sequence: pure Ti → Ti–2 wt % Co → Ti–4 wt % Co → Ti–4 wt % Fe.

  11. Phase Transition Behavior of LiCr0.35Mn0.65O2 under High Pressure by Electrical Conductivity Measurement

    International Nuclear Information System (INIS)

    Xiao-Yan, Cui; Ting-Jing, Hu; Yong-Hao, Han; Chun-Xiao, Gao; Gang, Peng; Cai-Long, Liu; Bao-Jia, Wu; Yue, Wang; Bao, Liu; Wan-Bin, Ren; Yan, Li; Ning-Ning, Su; Guang-Tian, Zou; Fei, Du; Gang, Chen

    2010-01-01

    The electrical conductivity of powdered LiCr 0.35 Mn 0.65 O 2 is measured under high pressure up to 26.22 GPa in the temperature range 300–413 K by using a diamond anvil cell. It is found that both conductivity and activation enthalpy change discontinuously at 5.36 GPa and 21.66 GPa. In the pressure range 1.10–5.36 GPa, pressure increases the activation enthalpy and reduces the carrier scattering, which finally leads to the conductivity increase. In the pressure ranges 6.32–21.66 GPa and 22.60–26.22 GPa, the activation enthalpy decreases with pressure increasing, which has a positive contribution to electrical conductivity increase. Two pressure-induced structural phase transitions are found by in-situ x-ray diffraction under high pressure, which results in the discontinuous changes of conductivity and activation enthalpy. (condensed matter: structure, mechanical and thermal properties)

  12. 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...

  13. Ab initio pseudopotential studies of cubic BC2N under high pressure

    International Nuclear Information System (INIS)

    Pan Zicheng; Sun Hong; Chen Changfeng

    2005-01-01

    We present the results of a systematic study of the structural, electronic, and vibrational properties of various cubic BC 2 N phases under high pressure. Ab initio pseudopotential total-energy and phonon calculations have been carried out to examine the changes in the structural parameters, bonding behaviours, band structures, and dynamic instabilities caused by phonon softening in these phases. We find that an experimentally synthesized high-density phase of cubic BC 2 N exhibits outstanding stability in the structural and electronic properties up to very high pressures. On the other hand, another experimentally identified phase with lower density and lower symmetry undergoes a dramatic structural transformation with a volume and bond-length collapse and a concomitant semi-metal to semiconductor transition. A third phase is predicted to be favourable over the above-mentioned lower-density phase by the enthalpy calculations. However, the dynamic phonon calculations reveal that it develops imaginary phonon modes and, therefore, is unstable in the experimental pressure range. The calculations indicate that its synthesis may be achieved at reduced pressures. These results provide a comprehensive understanding for the high-pressure behaviour of the cubic BC 2 N phases and reveal their interesting properties that can be verified by experiments

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

    International Nuclear Information System (INIS)

    Prilliman, Gerald Stephen

    2003-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Prilliman, Stephen Gerald [Univ. of California, Berkeley, CA (United States)

    2003-01-01

    The behavior of nanocrystals under extreme pressure was investigated using synchrotron x-ray diffraction. A major part of this investigation was the testing of a prototype synchrotron endstation on a bend magnet beamline at the Advanced Light Source for high pressure work using a diamond anvil cell. The experiments conducted and documented here helped to determine issues of efficiency and accuracy that had to be resolved before the construction of a dedicated ''super-bend'' beamline and endstation. The major conclusions were the need for a cryo-cooled monochromator and a fully remote-controllable pressurization system which would decrease the time to change pressure and greatly reduce the error created by the re-placement of the diamond anvil cell after each pressure change. Two very different types of nanocrystal systems were studied, colloidal iron oxide (Fe2O3) and thin film TiN/BN. Iron oxide nanocrystals were found to have a transition from the γ to the α structure at a pressure strongly dependent on the size of the nanocrystals, ranging from 26 GPa for 7.2 nm nanocrystals to 37 GPa for 3.6 nm nanocrystals. All nanocrystals were found to remain in the α structure even after release of pressure. The transition pressure was also found, for a constant size (5.7 nm) to be strongly dependent on the degree of aggregation of the nanocrystals, increasing from 30 GPa for completely dissolved nanocrystals to 45 GPa for strongly aggregated nanocrystals. Furthermore, the x-ray diffraction pattern of the pressure induced α phase demonstrated a decrease in intensity for certain select peaks. Together, these observations were used to make a complete picture of the phase transition in nanocrystalline systems. The size dependence of the transition was interpreted as resulting from the extremely high surface energy of the α phase which would increase the thermodynamic offset and thereby increase the kinetic barrier to transition

  16. Phase equilibrium data and thermodynamic modeling of the system (CO2 + biodiesel + methanol) at high pressures

    International Nuclear Information System (INIS)

    Pinto, Leandro F.; Segalen da Silva, Diogo Italo; Rosa da Silva, Fabiano; Ramos, Luiz P.; Ndiaye, Papa M.; Corazza, Marcos L.

    2012-01-01

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

  17. 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

  18. Pressure-induced phase transitions in Zr-rich PbZr{sub 1-x}Ti{sub x}O{sub 3} ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Souza Filho, A.G. [Departamento de Fisica, Universidade Federal do Ceara, Fortaleza, Ceara (Brazil)]. E-mail: agsf@fisica.ufc.br; Faria, J.L.B.; Freire, P.T.C.; Ayala, A.P.; Sasaki, J.M.; Melo, F.E.A.; Mendes Filho, J. [Departamento de Fisica, Universidade Federal do Ceara, Fortaleza, Ceara (Brazil); Araujo, E.B. [Departamento de Fisica e Quimica, Universidade Estadual de Sao Paulo, Campus de Ilha Solteira, Ilha Solteira, SP (Brazil); Eiras, J.A. [Departamento de Fisica, Universidade Federal de Sao Carlos, Sao Carlos, SP (Brazil)

    2001-08-20

    A Raman study of structural changes in the Zr-rich PbZr{sub 1-x}Ti{sub x}O{sub 3} (PZT) system under hydrostatic pressures up to 5.0 GPa is presented. We observe that externally applied pressure induces several phase transitions in PZT ceramics among phases with orthorhombic (A{sub O}), rhombohedral low-temperature (R{sub LT}), and rhombohedral high-temperature (R{sub HT}) symmetries (all found in PZT at ambient pressure and room temperature). Each of the compositions investigated (0.02{<=}x{<=}0.14) exhibits a high-pressure phase with orthorhombic (O{sub I'}) symmetry. We further report a detailed study of the pressure dependence of Raman frequencies to elucidate the phase transitions and to provide a set of pressure coefficients for the high-pressure phases. (author)

  19. 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.

  20. Steric Pressure among Membrane-Bound Polymers Opposes Lipid Phase Separation.

    Science.gov (United States)

    Imam, Zachary I; Kenyon, Laura E; Carrillo, Adelita; Espinoza, Isai; Nagib, Fatema; Stachowiak, Jeanne C

    2016-04-19

    Lipid rafts are thought to be key organizers of membrane-protein complexes in cells. Many proteins that interact with rafts have bulky polymeric components such as intrinsically disordered protein domains and polysaccharide chains. Therefore, understanding the interaction between membrane domains and membrane-bound polymers provides insights into the roles rafts play in cells. Multiple studies have demonstrated that high concentrations of membrane-bound polymeric domains create significant lateral steric pressure at membrane surfaces. Furthermore, our recent work has shown that lateral steric pressure at membrane surfaces opposes the assembly of membrane domains. Building on these findings, here we report that membrane-bound polymers are potent suppressors of membrane phase separation, which can destabilize lipid domains with substantially greater efficiency than globular domains such as membrane-bound proteins. Specifically, we created giant vesicles with a ternary lipid composition, which separated into coexisting liquid ordered and disordered phases. Lipids with saturated tails and poly(ethylene glycol) (PEG) chains conjugated to their head groups were included at increasing molar concentrations. When these lipids were sparse on the membrane surface they partitioned to the liquid ordered phase. However, as they became more concentrated, the fraction of GUVs that were phase-separated decreased dramatically, ultimately yielding a population of homogeneous membrane vesicles. Experiments and physical modeling using compositions of increasing PEG molecular weight and lipid miscibility phase transition temperature demonstrate that longer polymers are the most efficient suppressors of membrane phase separation when the energetic barrier to lipid mixing is low. In contrast, as the miscibility transition temperature increases, longer polymers are more readily driven out of domains by the increased steric pressure. Therefore, the concentration of shorter polymers required

  1. High-pressure X-ray diffraction studies of potassium chlorate

    Energy Technology Data Exchange (ETDEWEB)

    Pravica, Michael; Bai, Ligang; Bhattacharya, Neelanjan (UNLV)

    2012-03-15

    Two static high-pressure X-ray diffraction (XRD) studies of potassium chlorate have been performed at pressures of up to {approx}14.3 GPa in a diamond anvil cell at ambient temperature using the 16 ID-B undulator beamline at the Advanced Photon Source for the X-ray source. The first experiment was conducted to ascertain decomposition rates of potassium chlorate as a function of pressure. Below 2 GPa, the sample was observed to decompose rapidly in the presence of the X-ray beam and release oxygen. Above 2 GPa (near the phase I phase II transition), the decomposition rate dramatically slowed so that good quality XRD patterns could be acquired. This suggests a phase-dependent decomposition rate. In the second study, X-ray diffraction spectra were collected at pressures from 2 to 14.3 GPa by aligning virgin portions of the sample into the focused X-ray beam at each pressure. The results suggest the co-existence of mixed monoclinic (I) and rhombohedral (II) phases of potassium chlorate near 2 GPa. At pressures beyond 4 GPa, the XRD patterns show a very good fit to KClO{sub 3} in the rhombohedral phase with space group R3m, in agreement with earlier studies. No further phase transitions were observed with pressure. Decompression of the sample to ambient pressure indicated mixed phases I and II coupled with a small amount of synchrotron X-ray-induced decomposition product. The equation of state within this pressure regime has been determined.

  2. High-pressure test loop design and application

    International Nuclear Information System (INIS)

    Burnette, R.D.; Graves, J.N.; Blair, P.G.; Baldwin, N.L.

    1980-07-01

    A high-pressure test loop (HPTL) has been constructed for the purpose of performing a number of chemistry experiments at simulated HTGR conditions of temperature, pressure, flow, and impurity content. The HPTL can be used to develop, modify, and verify computer codes for a variety of chemical processes involving gas phase transport in the reactor. Processes such as graphite oxidation, fission product transport, fuel reactions, purification systems, and dust entrainment can be studied at high pressure, which would largely eliminate difficulties in correlating existing laboratory data and reactor conditions

  3. Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure

    Science.gov (United States)

    Bhandari, Churna; Lambrecht, Walter R. L.

    2018-06-01

    While the tetragonal antiferro-electrically distorted (AFD) phase with space group I 4 / mcm is well known for SrTiO3 to occur below 105 K, there are also some hints in the literature of an orthorhombic phase, either at the lower temperature or at high pressure. A previously proposed orthorhombic layered structure of SrTiO3, known as the post-perovskite or CaIrO3 structure with space group Cmcm is shown to have significantly higher energy than the cubic or tetragonal phase and to have its minimum volume at larger volume than cubic perovskite. The Cmcm structure is thus ruled out. We also study an alternative Pnma phase obtained by two octahedral rotations about different axes. This phase is found to have slightly lower energy than the I 4 / mcm phase in spite of the fact that its parent, in-phase tilted P 4 / mbm phase is not found to occur. Our calculated enthalpies of formation show that the I 4 / mcm phase occurs at slightly higher volume than the cubic phase and has a negative transition pressure relative to the cubic phase, which suggests that it does not correspond to the high-pressure tetragonal phase. The enthalpy of the Pnma phase is almost indistinguishable from the I 4 / mcm phase. Alternative ferro-electric tetragonal and orthorhombic structures previously suggested in literature are discussed.

  4. Hydrostatic high pressures for material deformations. Application to Chevrel phase superconductors

    International Nuclear Information System (INIS)

    Massat, H.

    1984-01-01

    The effect of hydrostatic high pressures on the ductility of materials is reviewed and applications are made to powder metallurgy under isostatic pressure and hydrostatic extrusion of superconductors [fr

  5. 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...

  6. Nb effect on Zr-alloy oxidation under high pressure steam at high temperatures

    International Nuclear Information System (INIS)

    Park, Kwangheon; Yang, Sungwoo; Kim, Kyutae

    2005-01-01

    The high-pressure steam effects on the oxidation of Zircaloy-4 (Zry-4) and Zirlo (Zry-1%Nb) claddings at high temperature have been analyzed. Test temperature range was 700-900degC, and pressures were 1-150 bars. High pressure-steam enhances oxidation of Zry-4, and the dependency of enhancement looks exponential to steam pressure. The origin of the oxidation enhancement turned out to be the formation of cracks in oxide. The loss of tetragonal phase by high-pressure steam seems related to the crack formation. Addition of Nb as an alloying element to Zr alloy reduces significantly the steam pressure effects on oxidation. The higher compressive stresses and the smaller fraction of tetragonal oxides in Zry-1%Nb seem to be the diminished effect of high-pressure steam on oxidation. (author)

  7. 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.

  8. 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

  9. 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.

  10. Pressure induced phase transition in HfTiO4

    International Nuclear Information System (INIS)

    Mishra, A.K.; Garg, Nandini; Sharma, Surinder M.; Panneerselvam, G.

    2012-01-01

    Hafnium titanate is a low thermal expansion ceramic with a very good absorption cross section for thermal neutrons and a high refractoriness, thus making it a desirable nuclear material. At ambient conditions it crystallizes with the orthorhombic structure (space group Pbcn). The material properties of this ceramic have been studied as a function of temperature. However, apart from a lone shock study several decades ago there is no study at static high pressure on this compound. Since this ceramic is used as control rods in nuclear reactors it is important to understand its phase stability at different thermodynamic conditions. Therefore to understand the high pressure behaviour of hafnium titanate we have carried out diamond anvil cell based X-ray diffraction studies up to ∼20 GPa. The studies on this ceramic show that its structure is stable till 11 GPa. However, at ∼11.7 GPa appearance of new diffraction peaks indicate that it undergoes a structural phase transition to a low symmetry structure

  11. Phase transitions and equation of state of CsI under high pressure and the development of a focusing system for x-rays

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yan.

    1990-11-01

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

  12. Phase transitions and equation of state of CsI under high pressure and the development of a focusing system for x-rays

    International Nuclear Information System (INIS)

    Wu, Yan.

    1990-11-01

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

  13. 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.

  14. 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

  15. Incorporation of uranium in pyrochlore oxides and pressure-induced phase transitions

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, F.X., E-mail: zhangfx@umich.edu [Department of Earth and Environmental Sciences, University of Michigan, Ann Arbor, MI 48109 (United States); Lang, M.; Tracy, C.; Ewing, R.C. [Department of Earth and Environmental Sciences, University of Michigan, Ann Arbor, MI 48109 (United States); Gregg, D.J.; Lumpkin, G.R. [Institute of Materials Engineering, ANSTO, Locked Bag 2001, Kirrawee DC 2232, NSW (Australia)

    2014-11-15

    Uranium-doped gadolinium zirconates with pyrochlore structure were studied at ambient and high-pressure conditions up to 40 GPa. The bonding environment of uranium in the structure was determined by x-ray photoelectron and Raman spectroscopies and x-ray diffraction. The uranium valence for samples prepared in air is mainly U{sup 6+}, but U{sup 4+} is present in pyrochlores fabricated in an argon atmosphere. Rietveld refinement of the XRD pattern suggests that uranium ions in pyrochlores are on the 16d site in 6-fold coordination with oxygen. At pressures greater than 22 GPa, the pyrochlore structure transformed to a cotunnite-type phase. The cotunnite high-pressure phase transformed to a defect fluorite structure on the release of pressure. - Graphical abstract: In U-bearing pyrochlore, U ions mainly occupy the 16d site and replace the smaller Zr{sup 4+}, part of the oxygen will occupy the 8b site, which is empty to most pyrochlores. At pressure of 22 GPa, the pyrochlore lattice is not stable and transforms to a cotunnite-type structure. The high-pressure structure is not stable and transform to a fluorite or back to the pyrochlore structure when pressure is released. - Highlights: • We found that U ions mainly occupy the smaller cation site in U-bearing pyrochlore. • Pyrochlore structure is not stable at pressure of more than 20 GPa. • The quenched sample has a pyrochlore or a disordered fluorite structure.

  16. Chaotic oscillations in a low pressure two-phase natural circulation loop under low power and high inlet subcooling conditions

    International Nuclear Information System (INIS)

    Wu, C.Y.; Wang, S.B.; Pan, C.

    1996-01-01

    The oscillation characteristics of a low pressure two-phase natural circulation loop have been investigated experimentally in this study. Experimental results indicate that the characteristics of the thermal hydraulic oscillations can be periodic, with 2-5 fundamental frequencies, or chaotic, depending on the heating power and inlet subcooling. The number of fundamental frequencies of oscillation increases if the inlet subcooling is increased at a given heating power or the heating power is decreased at a given inlet subcooling; chaotic oscillations appear if the inlet subcooling is further increased and/or the heating power is further decreased. A map of the oscillation characteristics is thus established. The change in oscillation characteristics is evident from the time evolution and power spectrum of a thermal hydraulic parameter and the phase portraits of two thermal hydraulic parameters. These results reveal that a strange attractor exists in a low pressure two-phase natural circulation loop with low power and very high inlet subcooling. (orig.)

  17. 'Second' Ehrenfest equation for second order phase transition under hydrostatic pressure

    Science.gov (United States)

    Moin, Ph. B.

    2018-02-01

    It is shown that the fundamental conditions for the second-order phase transitions ? and ?, from which the two Ehrenfest equations follow (the 'usual' and the 'second' ones), are realised only at zero hydrostatic pressure (?). At ? the volume jump ΔV at the transition is proportional to the pressure and to the jump of the compressibility ΔζV, whereas the entropy jump ΔS is proportional to the pressure and to the jump of the thermal expansion coefficient ΔαV. This means that at non-zero hydrostatic pressure the phase transition is of the first order and is described by the Clausius-Clapeyron equation. At small pressure this equation coincides with the 'second' Ehrenfest equation ?. At high P, the Clausius-Clapeyron equation describes qualitatively the caused by the crystal compression positive curvature of the ? dependence.

  18. 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

  19. 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.

  20. 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.

  1. Scaling of two-phase flow transients using reduced pressure system and simulant fluid

    International Nuclear Information System (INIS)

    Kocamustafaogullari, G.; Ishii, M.

    1987-01-01

    Scaling criteria for a natural circulation loop under single-phase flow conditions are derived. Based on these criteria, practical applications for designing a scaled-down model are considered. Particular emphasis is placed on scaling a test model at reduced pressure levels compared to a prototype and on fluid-to-fluid scaling. The large number of similarty groups which are to be matched between modell and prototype makes the design of a scale model a challenging tasks. The present study demonstrates a new approach to this clasical problen using two-phase flow scaling parameters. It indicates that a real time scaling is not a practical solution and a scaled-down model should have an accelerated (shortened) time scale. An important result is the proposed new scaling methodology for simulating pressure transients. It is obtained by considerung the changes of the fluid property groups which appear within the two-phase similarity parameters and the single-phase to two-phase flow transition prameters. Sample calculations are performed for modeling two-phase flow transients of a high pressure water system by a low-pressure water system or a Freon system. It is shown that modeling is possible for both cases for simulation pressure transients. However, simulation of phase change transitions is not possible by a reduced pressure water system without distortion in either power or time. (orig.)

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

    OpenAIRE

    Sedláková, Z. (Zuzana); Wagner, Z. (Zdeněk)

    2012-01-01

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

  3. Pressure-induced phase transitions in nanocrystalline ReO3

    International Nuclear Information System (INIS)

    Biswas, Kanishka; Muthu, D V S; Sood, A K; Kruger, M B; Chen, B; Rao, C N R

    2007-01-01

    Pressure-induced phase transitions in the nanocrystals of ReO 3 with an average diameter of ∼12 nm have been investigated in detail by using synchrotron x-ray diffraction and the results compared with the literature data of bulk samples of ReO 3 . The study shows that the ambient-pressure cubic I phase (space group Pm3-barm) transforms to a monoclinic phase (space group C 2/c), then to a rhombohedral I phase (space group R3-barc), and finally to another rhombohedral phase (rhombohedral II, space group R3-barc) with increasing pressure over the 0.0-20.3 GPa range. The cubic I to monoclinic transition is associated with the largest volume change (∼5%), indicative of a reconstructive transition. The transition pressures are generally lower than those known for bulk ReO 3 . The cubic II (Im3-bar) or tetragonal (P4/mbm) phases do not occur at lower pressures. The nanocrystals are found to be more compressible than bulk ReO 3 . On decompression to ambient pressure, the structure does not revert back to the cubic I structure

  4. Acute-Phase Blood Pressure Levels Correlate With a High Risk of Recurrent Strokes in Young-Onset Ischemic Stroke.

    Science.gov (United States)

    Mustanoja, Satu; Putaala, Jukka; Gordin, Daniel; Tulkki, Lauri; Aarnio, Karoliina; Pirinen, Jani; Surakka, Ida; Sinisalo, Juha; Lehto, Mika; Tatlisumak, Turgut

    2016-06-01

    High blood pressure (BP) in acute stroke has been associated with a poor outcome; however, this has not been evaluated in young adults. The relationship between BP and long-term outcome was assessed in 1004 consecutive young, first-ever ischemic stroke patients aged 15 to 49 years enrolled in the Helsinki Young Stroke Registry. BP parameters included systolic (SBP) and diastolic BP, pulse pressure, and mean arterial pressure at admission and 24 hours. The primary outcome measure was recurrent stroke in the long-term follow-up. Adjusted for demographics and preexisting comorbidities, Cox regression models were used to assess independent BP parameters associated with outcome. Of our patients (63% male), 393 patients (39%) had prestroke hypertension and 358 (36%) used antihypertensive treatment. The median follow-up period was 8.9 years (interquartile range 5.7-13.2). Patients with a recurrent stroke (n=142, 14%) had significantly higher admission SBP, diastolic BP, pulse pressure, and mean arterial pressure (Pstroke. Patients with SBP ≥160 mm Hg compared with those with SBP strokes (hazard ratio 3.3 [95% confidence interval, 2.05-4.55]; Pstroke, while the 24-hour BP levels were not. In young ischemic stroke patients, high acute phase BP levels are independently associated with a high risk of recurrent strokes. © 2016 American Heart Association, Inc.

  5. 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.

  6. High pressure x-ray diffraction studies on U-Al systems

    International Nuclear Information System (INIS)

    Sahu, P.Ch.; Chandra Shekar, N.V.; Subramanian, N.; Yousuf, Mohammad; Govinda Rajan, K.

    1995-01-01

    In this paper, high pressure x-ray diffraction studies of the three U-Al compounds, namely, UAl 2 , UAl 3 and UAl 4 are presented. The experiments are carried out using a unique diamond anvil high pressure x-ray diffraction system in the Guinier geometry up to a maximum pressure of ∼ 35 GPa. The compressibility behaviour of UAl 2 is consistent with its itinerant 5f states, whereas that of UAl 3 and UAl 4 indicate more towards their localized nature. Among these three compounds, a structural phase transition in UAl 2 has been observed at ∼ 11 GPa and the structure of the high pressure phase has been identified to be of MgNi 2 type with space group P6 3 /mmc. The structure of UAl 2 at NTP is of MgCu 2 type with space group Fd3m. From the electron to atom ratio (e/α) consideration, another structural phase transition, namely, MgNi 2 -MgCu 2 at a higher pressure is proposed. Further, on a similar consideration, a new pressure induced structural sequence, namely, MgCu 2 -MgNi 2 (or MgZn 2 -MgCu 2 ) in the AB 2 type compounds of the f electron based systems is suggested. (author)

  7. Phase martensitic transformation study in mechanically alloyed Ti{sub 50}Ni{sub 25}Fe{sub 25} alloy via high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Lima, Joao Cardoso de; Ferreira, Ailton da Silva, E-mail: joao.cardoso.lima@ufsc.br [Universidade Federal de Santa Catarina (UFSC), Florianopolis (Brazil); Rovani, Pablo Roberto; Pereira, Altair Soria [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre (Brazil)

    2016-07-01

    Full text: Alloys based on titanium and nickel with shape memory effect (SME) have been widely investigated due to potential use in different areas of science and technology, such as electronics, medicine, and space.1 Among them, the superalloys Ti-Ni-Fe show high corrosion resistance and good mechanical properties even at high temperatures that make them suitable for use in applications such as power plant components that work under aggressive conditions. At room temperature, the TiNi alloy has a monoclinic (B19'), known as the martensitic phase. With increasing temperature, the B19' phase transforms into a trigonal/hexagonal (B19) phase, known as the R- or pre martensitic phase, which, in its turn, transforms into a cubic (B2) structure, known as the austenitic phase. On cooling to room temperature, the reverse B2→B19→B19' phase transformations are observed. Since the B19↔B19' transformation occurs at a temperature low enough to inhibit diffusion-controlled processes, it belongs to a class of diffusionless phase transformations known as martensitic transformations. For this study, a Ti{sub 50}Ni{sub 25}Fe{sub 25} (B2) alloy was prepared by mechanical alloying, and the effects of high pressures up to 18 GPa will be presented. The structural changes with increasing pressure were followed by recording in situ angle-dispersive X-ray diffraction (ADXRD) diffractograms, in transmission geometry, using a long fine focus Mo X-ray tube and an imaging plate detector. The obtained results were already reported in Ref [1]. (1) A. S. Ferreira, P. R. Rovani, J. C. de Lima, A. S. Pereira, J. Appl. Phys. 117 (2015). (author)

  8. Hydromechanical Rock Mass Fatigue in Deep-Seated Landslides Accompanying Seasonal Variations in Pore Pressures

    Science.gov (United States)

    Preisig, Giona; Eberhardt, Erik; Smithyman, Megan; Preh, Alexander; Bonzanigo, Luca

    2016-06-01

    The episodic movement of deep-seated landslides is often governed by the presence of high pore pressures and reduced effective stresses along active shear surfaces. Pore pressures are subject to cyclic fluctuation under seasonal variations of groundwater recharge, resulting in an intermittent movement characterized by acceleration-deceleration phases. However, it is not always clear why certain acceleration phases reach alarming levels without a clear trigger (i.e., in the absence of an exceptional pore pressure event). This paper presents a conceptual framework linking hydromechanical cycling, progressive failure and fatigue to investigate and explain the episodic behavior of deep-seated landslides using the Campo Vallemaggia landslide in Switzerland as a case study. A combination of monitoring data and advanced numerical modeling is used. The principal processes forcing the slope into a critical disequilibrium state are analyzed as a function of rock mass damage and fatigue. Modeling results suggest that during periods of slope acceleration, the rock slope experiences localized fatigue and gradual weakening through slip along pre-existing natural fractures and yield of critically stressed intact rock bridges. At certain intervals, pockets of critically weakened rock may produce a period of enhanced slope movement in response to a small pore pressure increase similar to those routinely experienced each year. Accordingly, the distribution and connectivity of pre-existing permeable planes of weakness play a central role. These structures are often related to the rock mass's tectonic history or initiate (and dilate) in response to stress changes that disturb the entire slope, such as glacial unloading or seismic loading via large earthquakes. The latter is discussed in detail in a companion paper to this (Gischig et al., Rock Mech Rock Eng, 2015). The results and framework presented further demonstrate that episodic movement and progressive failure of deep

  9. Two-phase pressure drop and heat transfer of sodium at forced convection

    International Nuclear Information System (INIS)

    Grieb, G.

    1989-04-01

    Experiments with sodium for the two-phase pressure drop in vertical tubes with upward flow (internal diameters 6 and 9 mm) performed at the Joint Research Centre (JRC) of the European Communities in Ispra, Italy, and at the Nuclear Research Centre in Karlsruhe (KfK) were evaluated and analysed. Furthermore, experiments for the single-phase and two-phase heat transfer in the grid spaced twelve-rod bundle (p d /d =1.3, rod diameter 8 mm) with flow in axial direction performed at the JRC were evaluated and analysed. The pressure drop measurements were carried out at moderate to high mass flow rates (30 to 4500 kg/(m 2 s)) and at moderate pressures (50 to 300 kPa, density ratio ρ f /ρ g = 950 to 5400). The measurements for the single-phase heat transfer at high heat fluxes (0.16 to 1.6 MW/m 2 ) were carried out in the Reynolds number region (3100 2 s)) and at high heat fluxes (0.46 to 1.6 MW/m 2 ) within the temperature range from 870 to 970 0 C. For the subsequent calculation of the experiments relating to the two-phase pressure drop a computer program was developed, which is based on the so-called slip model. It requires a friction pressure loss correlation and a slip correlation. The tested correlations were not suitable for describing the experimental measurements. Accordingly, simplified equations of momentum were used to develop a new slip correlation for the case of annular flow together with the annular-mist flow, the most important two-phase flow regimes for sodium in the measurement range. After the inception of the entrainment - transition from the annular flow to the annular-mist flow - an even larger fraction of liquid enters the vapour core in the form of droplets, as the vapour quality increases. An equation was formulated for the slip in this region and adapted to the experiments via coefficients. (orig./GL) [de

  10. Comparing two tetraalkylammonium ionic liquids. II. Phase transitions

    Energy Technology Data Exchange (ETDEWEB)

    Lima, Thamires A.; Paschoal, Vitor H.; Faria, Luiz F. O.; Ribeiro, Mauro C. C., E-mail: mccribei@iq.usp.br [Laboratório de Espectroscopia Molecular, Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, CP 26077, CEP 05513-970 São Paulo, SP (Brazil); Ferreira, Fabio F.; Costa, Fanny N. [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, SP (Brazil); Giles, Carlos [Depto. de Física da Matéria Condensada, Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, 13083-859 Campinas, SP (Brazil)

    2016-06-14

    Phase transitions of the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1114}][NTf{sub 2}], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1444}][NTf{sub 2}], were investigated by differential scanning calorimetry (DSC), X-ray diffraction (XRD) measurements, and Raman spectroscopy. XRD and Raman spectra were obtained as a function of temperature at atmospheric pressure, and also under high pressure at room temperature using a diamond anvil cell (DAC). [N{sub 1444}][NTf{sub 2}] experiences glass transition at low temperature, whereas [N{sub 1114}][NTf{sub 2}] crystallizes or not depending on the cooling rate. Both the ionic liquids exhibit glass transition under high pressure. XRD and low-frequency Raman spectra provide a consistent physical picture of structural ordering-disordering accompanying the thermal events of crystallization, glass transition, cold crystallization, pre-melting, and melting. Raman spectra in the high-frequency range of some specific cation and anion normal modes reveal conformational changes of the molecular structures along phase transitions.

  11. A Method of Estimating Pressure and Intensity Distributions of Multielement Phased Array High Intensity Focused Ultrasonic Field at Full Power Using a Needle Hydrophone

    International Nuclear Information System (INIS)

    Yu Ying; Shen Guofeng; Bai Jingfeng; Chen Yazhu

    2011-01-01

    The pressure and intensity distribution of high intensity focused ultrasound (HIFU) fields at full power are critical for predicting heating patterns and ensuring safety of the therapy. With the limitations of maximum pressure at the hydrophone and damage from cavitation or thermal effects, it is hard to measure pressure and intensity directly when HIFU is at full power. HIFU-phased arrays are usually composed of large numbers of small elements and the sound power radiated from some of them at full power is measureable using a hydrophone, we grouped them based on the limitation of maximum permissible pressure at the hydrophone and the characteristics of the element arrangement in the array. Then sound field measurement of the group was carried out at full power level. Using the acoustic coherence principle, the pressure and intensity distribution of the array at full power level can be calculated from corresponding values from the groups. With this method, computer simulations and sound field measurement of a 65-element concentric distributed phased array was carried out. The simulation results demonstrate theoretically the feasibility of this method. Measurements on the 65-element phased array also verify the effectiveness of this method for estimating the pressure and intensity distribution of phased array at full power level using a needle hydrophone.

  12. In Situ Observation of Gypsum-Anhydrite Transition at High Pressure and High Temperature

    Institute of Scientific and Technical Information of China (English)

    LIU Chuan-Jiang; ZHENG Hai-Fei

    2012-01-01

    An in-situ Raman spectroscopic study of gypsum-anhydrite transition under a saturated water condition at high pressure and high temperature is performed using a hydrothermal diamond anvil cell (HDAC).The experimental results show that gypsum dissolvs in water at ambient temperature and above 496 MPa.With increasing temperature,the anhydrite (CaSO4) phase precipitates at 250 320℃ in the pressure range of 1.0 1.5 GPa,indicating that under a saturated water condition,both stable conditions of pressure and temperature and high levels of Ca and SO4 ion concentrations in aqueous solution are essential for the formation of anhydrite.A linear relationship between the pressure and temperature for the precipitation of anhydrite is established as P(GPa) =0.0068T - 0.7126 (250℃≤T≤320℃).Anhydrite remained stable during rapid cooling of the sample chamber,showing that the gypsum-anhydrite transition involving both dissolution and precipitation processes is irreversible at high pressure and high temperature.%An in-situ Raman spectroscopic study of gypsum-anhydrite transition under a saturated water condition at high pressure and high temperature is performed using a hydrothermal diamond anvil cell (HDAC). The experimental results show that gypsum dissolvs in water at ambient temperature and above 496 Mpa. With increasing temperature, the anhydrite (CaSO4) phase precipitates at 250-320℃ in the pressure range of 1.0-1.5 Gpa, indicating that under a saturated water condition, both stable conditions of pressure and temperature and high levels of Ca and SO4 ion concentrations in aqueous solution are essential for the formation of anhydrite. A linear relationship between the pressure and temperature for the precipitation of anhydrite is established as P(Gpa) = 0.0068T - 0.7126 (250℃≤T≤320℃). Anhydrite remained stable during rapid cooling of the sample chamber, showing that the gypsum-anhydrite transition involving both dissolution and precipitation processes is

  13. Method transfer from high-pressure liquid chromatography to ultra-high-pressure liquid chromatography. II. Temperature and pressure effects.

    Science.gov (United States)

    Åsberg, Dennis; Samuelsson, Jörgen; Leśko, Marek; Cavazzini, Alberto; Kaczmarski, Krzysztof; Fornstedt, Torgny

    2015-07-03

    The importance of the generated temperature and pressure gradients in ultra-high-pressure liquid chromatography (UHPLC) are investigated and compared to high-pressure liquid chromatography (HPLC). The drug Omeprazole, together with three other model compounds (with different chemical characteristics, namely uncharged, positively and negatively charged) were used. Calculations of the complete temperature profile in the column at UHPLC conditions showed, in our experiments, a temperature difference between the inlet and outlet of 16 °C and a difference of 2 °C between the column center and the wall. Through van't Hoff plots, this information was used to single out the decrease in retention factor (k) solely due to the temperature gradient. The uncharged solute was least affected by temperature with a decrease in k of about 5% while for charged solutes the effect was more pronounced, with k decreases up to 14%. A pressure increase of 500 bar gave roughly 5% increase in k for the uncharged solute, while omeprazole and the other two charged solutes gave about 25, 20 and 15% increases in k, respectively. The stochastic model of chromatography was applied to estimate the dependence of the average number of adsorption/desorption events (n) and the average time spent by a molecule in the stationary phase (τs) on temperature and pressure on peak shape for the tailing, basic solute. Increasing the temperature yielded an increase in n and decrease in τs which resulted in less skew at high temperatures. With increasing pressure, the stochastic modeling gave interesting results for the basic solute showing that the skew of the peak increased with pressure. The conclusion is that pressure effects are more pronounced for both retention and peak shape than the temperature effects for the polar or charged compounds in our study. Copyright © 2015 Elsevier B.V. All rights reserved.

  14. Superconductivity under high pressure in the binary compound CaLi2

    Science.gov (United States)

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

    2008-12-01

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

  15. Mixing and phase separation at supercritical and transcritical pressures

    NARCIS (Netherlands)

    Hickel, S.; Matheis, Jan

    2017-01-01

    We have developed a thermodynamically consistent and tuning-parameter-free two-phase model for Eulerian large-eddy simulations (LES) of liquid-fuel injection and mixing at high pressure. The model is based on cubic equations of state and vaporliquid equilibrium calculations. It can represent the

  16. Pressure-induced phase transition in KxFe2-yS2

    International Nuclear Information System (INIS)

    Tsuchiya, Yuu; Ikeda, Shugo; Kobayashi, Hisao; Zhang, Xiao-Wei; Kishimoto, Shunji; Kikegawa, Takumi; Hirao, Naohisa; Kawaguchi, Saori I.; Ohishi, Yasuo

    2017-01-01

    The structural and electronic properties of high-quality K 0.66(6) Fe 1.75(10) S 2 single crystals have been investigated by angle-resolved X-ray diffraction and 57 Fe nuclear forward scattering using synchrotron radiation under pressure at room temperature. The samples exhibit phase separation into antiferromagnetic ordered K 2 Fe 4 S 5 and nonmagnetic K x Fe 2 S 2 phases. It was found that a pressure-induced phase transition occurs at p c = 5.9(4) GPa with simultaneous suppression of the antiferromagnetic and Fe vacancy orders. >From the results of 57 Fe nuclear forward scattering, the refined magnetic hyperfine field remains unchanged with pressure below p c , suggesting that the Néel temperature does not decrease with pressure up to p c . Above p c , all Fe atoms in K 0.66 Fe 1.75 S 2 are in the same nonmagnetic state. A discontinuous increase in the center shift was observed at p c , reflecting a change in the Fe electronic state in K 0.66 Fe 1.75 S 2 . (author)

  17. Elastic properties of crystalline and liquid gallium at high pressures

    Science.gov (United States)

    Lyapin, A. G.; Gromnitskaya, E. L.; Yagafarov, O. F.; Stal'Gorova, O. V.; Brazhkin, V. V.

    2008-11-01

    The elastic properties of gallium, such as the bulk modulus B, the shear modulus G, and the Poisson’s ratio σ, are investigated and the relative change in the volume is determined in the stability regions of the Ga I, Ga II, and liquid phases at pressures of up to 1.7 GPa. The observed lines of the Ga I-Ga II phase transition and the melting curves of the Ga I and Ga II phases are in good agreement with the known phase diagram of gallium; in this case, the coordinates of the Ga I-Ga II-melt triple point are determined to be 1.24 ± 0.40 GPa and 277 ± 2 K. It is shown that the Ga I-Ga II phase transition is accompanied by a considerable decrease in the moduli B (by 30%) and G (by 55%) and an increase in the density by 5.7%. The Poisson’s ratio exhibits a jump from typically covalent values of approximately 0.22-0.25 to values of approximately 0.32-0.33, which are characteristic of metals. The observed behavior of the elastic characteristics is described in the framework of the model of the phase transition from a “quasi-molecular” (partially covalent) metal state to a “normal” metal state. An increase in the Poisson’s ratio in the Ga I phase from 0.22 to 0.25 with an increase in the pressure can be interpreted as a decrease in the degree of covalence, i.e., the degree of spatial anisotropy of the electron density along the bonds, whereas the large value of the pressure derivative of the bulk modulus (equal to approximately 8) observed up to the transition to the Ga II phase or the melt is associated not only with the quasicovalent nature of the Ga I phase but also with the structural features. In view of the presence of seven neighbors for each gallium atom in the Ga I phase, the gallium lattice can be treated as a structure intermediate between typical open-packed and close-packed structures. Premelting effects, such as a flattening of the isothermal dependence of the shear modulus G( p) with increasing pressure and an increase in the slope of the

  18. Elastic properties of crystalline and liquid gallium at high pressures

    International Nuclear Information System (INIS)

    Lyapin, A. G.; Gromnitskaya, E. L.; Yagafarov, O. F.; Stal'gorova, O. V.; Brazhkin, V. V.

    2008-01-01

    The elastic properties of gallium, such as the bulk modulus B, the shear modulus G, and the Poisson's ratio σ, are investigated and the relative change in the volume is determined in the stability regions of the Ga I, Ga II, and liquid phases at pressures of up to 1.7 GPa. The observed lines of the Ga I-Ga II phase transition and the melting curves of the Ga I and Ga II phases are in good agreement with the known phase diagram of gallium; in this case, the coordinates of the Ga I-Ga II-melt triple point are determined to be 1.24 ± 0.40 GPa and 277 ± 2 K. It is shown that the Ga I-Ga II phase transition is accompanied by a considerable decrease in the moduli B (by 30%) and G (by 55%) and an increase in the density by 5.7%. The Poisson's ratio exhibits a jump from typically covalent values of approximately 0.22-0.25 to values of approximately 0.32-0.33, which are characteristic of metals. The observed behavior of the elastic characteristics is described in the framework of the model of the phase transition from a 'quasi-molecular' (partially covalent) metal state to a 'normal' metal state. An increase in the Poisson's ratio in the Ga I phase from 0.22 to 0.25 with an increase in the pressure can be interpreted as a decrease in the degree of covalence, i.e., the degree of spatial anisotropy of the electron density along the bonds, whereas the large value of the pressure derivative of the bulk modulus (equal to approximately 8) observed up to the transition to the Ga II phase or the melt is associated not only with the quasicovalent nature of the Ga I phase but also with the structural features. In view of the presence of seven neighbors for each gallium atom in the Ga I phase, the gallium lattice can be treated as a structure intermediate between typical open-packed and close-packed structures. Premelting effects, such as a flattening of the isothermal dependence of the shear modulus G(p) with increasing pressure and an increase in the slope of the isobaric

  19. Formation of metastable phases in magnesium–titanium system by high-pressure torsion and their hydrogen storage performance

    International Nuclear Information System (INIS)

    Edalati, Kaveh; Emami, Hoda; Staykov, Aleksandar; Smith, David J.; Akiba, Etsuo; Horita, Zenji

    2015-01-01

    No binary phases exist in the Mg–Ti binary equilibrium phase diagram and the two elements are totally immiscible even in liquid form. This study shows that four metastable phases (two with the bcc and fcc structures and two with the hcp structures) are formed in the Mg–Ti system by severe plastic deformation (SPD) through the process of high-pressure torsion (HPT). Investigation of hydrogenation properties reveals that these metastable phases are decomposed to pure Mg and Ti during heating before they can absorb the hydrogen in the form of ternary Mg–Ti hydrides. First-principles calculations show that the hydrogenation reaction should occur thermodynamically, and ternary Mg–Ti hydrides with the cubic structure should form at low temperature. However, the slow kinetics for this reaction appears to be the limiting step. Calculations show that the binding energy of hydrogen increases and the thermodynamic stability of hydrides undesirably increases by addition of Ti to Mg

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-05-23

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

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

    International Nuclear Information System (INIS)

    Paluch, M; Grzybowska, K; Grzybowski, A

    2007-01-01

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

  2. Structural phases arising from reconstructive and isostructural transitions in high-melting-point oxides under hydrostatic pressure: A first-principles study

    Science.gov (United States)

    Tian, Hao; Kuang, Xiao-Yu; Mao, Ai-Jie; Yang, Yurong; Xu, Changsong; Sayedaghaee, S. Omid; Bellaiche, L.

    2018-01-01

    High-melting-point oxides of chemical formula A B O3 with A =Ca , Sr, Ba and B =Zr , Hf are investigated as a function of hydrostatic pressure up to 200 GPa by combining first-principles calculations with a particle swarm optimization method. Ca- and Sr-based systems: (1) first undergo a reconstructive phase transition from a perovskite state to a novel structure that belongs to the post-post-perovskite family and (2) then experience an isostructural transition to a second, also new post-post-perovskite state at higher pressures, via the sudden formation of a specific out-of-plane B -O bond. In contrast, the studied Ba compounds evolve from a perovskite phase to a third novel post-post-perovskite structure via another reconstructive phase transition. The original characteristics of these three different post-post-perovskite states are emphasized. Unusual electronic properties, including significant piezochromic effects and an insulator-metal transition, are also reported and explained.

  3. Pressure Dependence of the Liquid-Liquid Phase Transition of Nanopore Water Doped Slightly with Hydroxylamine, and a Phase Behavior Predicted for Pure Water

    Science.gov (United States)

    Nagoe, Atsushi; Iwaki, Shinji; Oguni, Masaharu; Tôzaki, Ken-ichi

    2014-09-01

    Phase transition behaviors of confined pure water and confined water doped with a small amount of hydroxylamine (HA) with a mole fraction of xHA = 0.03 were examined by high-pressure differential thermal analyses at 0.1, 50, 100, and 150 MPa; the average diameters of silica pores used were 2.0 and 2.5 nm. A liquid-liquid phase transition (LLPT) of the confined HA-doped water was clearly observed and its pressurization effect could be evaluated, unlike in the experiments on undoped water. It was found that pressurization causes the transition temperature (Ttrs) to linearly decrease, indicating that the low-temperature phase has a lower density than the high-temperature one. Transition enthalpy (ΔtrsH) decreased steeply with increasing pressure. Considering the linear decrease in Ttrs with increasing pressure, the steep decrease in ΔtrsH indicates that the LLPT effect of the HA-doped water attenuates with pressure. We present a new scenario of the phase behavior concerning the LLPT of pure water based on the analogy from the behavior of slightly HA-doped water, where a liquid-liquid critical point (LLCP) and a coexistence line are located in a negative-pressure regime but not in a positive-pressure one. It is reasonably understood that doping a small amount of HA into water results in negative chemical pressurization and causes the LLPT to occur even at ambient pressure.

  4. High-pressure X-ray diffraction study of bulk- and nanocrystalline GaN

    DEFF Research Database (Denmark)

    Jorgensen, J.E.; Jakobsen, J.M.; Jiang, Jianzhong

    2003-01-01

    Bulk- and nanocrystalline GaN have been studied by high-pressure energy-dispersive X-ray diffraction. Pressure-induced structural phase transitions from the wurtzite to the NaCl phase were observed in both materials. The transition pressure was found to be 40 GPa for the bulk-crystalline GaN, while...... the wurtzite phase was retained up to 60 GPa in the case of nanocrystalline GaN. The bulk moduli for the wurtzite phases were determined to be 187 ( 7) and 319 ( 10) GPa for the bulk- and nanocrystalline phases, respectively, while the respective NaCl phases were found to have very similar bulk moduli [ 208...

  5. Formation of omega phase under shock pressure, hydrostatic pressure and irradiation

    International Nuclear Information System (INIS)

    Dey, G.K.

    2016-01-01

    The omega transformation is one of the most intriguing phase transformations. The aspects which make it unique and interesting are the facts that this phase can form from two different parent phases viz. the alpha phase and the beta phase. The alpha to omega transformation has been observed under shock and static pressure and the mechanism involved has been studied in detail. Starting from the nucleation stage to the completion of the transformation, various interesting aspects of the mechanism of transformation has emerged in these studies. Although the parent and product phases are same under these conditions of transformation, a variation in the morphology and the kinetics of the product phase indicate different pathways for alpha to omega transformations. Similarly, the beta to omega transformation is also replete with several interesting features. This transformation can occur under application of pressure, thermal activation and also under irradiation. Here again the morphology of the product phase, the nucleation mechanisms and the kinetics of the phase transformation depend on the path of transformation, though the parent and product phases are same in each path. This presentation highlights the formation of the omega phase under different activations including the ones in extreme conditions in pure Zr and Zr based alloys. Theoretical aspects of the feasibility, pathways and kinetics of the transformations are also emphasized. (author)

  6. The phase diagram of water at negative pressures: virtual ices.

    Science.gov (United States)

    Conde, M M; Vega, C; Tribello, G A; Slater, B

    2009-07-21

    The phase diagram of water at negative pressures as obtained from computer simulations for two models of water, TIP4P/2005 and TIP5P is presented. Several solid structures with lower densities than ice Ih, so-called virtual ices, were considered as possible candidates to occupy the negative pressure region of the phase diagram of water. In particular the empty hydrate structures sI, sII, and sH and another, recently proposed, low-density ice structure. The relative stabilities of these structures at 0 K was determined using empirical water potentials and density functional theory calculations. By performing free energy calculations and Gibbs-Duhem integration the phase diagram of TIP4P/2005 was determined at negative pressures. The empty hydrates sII and sH appear to be the stable solid phases of water at negative pressures. The phase boundary between ice Ih and sII clathrate occurs at moderate negative pressures, while at large negative pressures sH becomes the most stable phase. This behavior is in reasonable agreement with what is observed in density functional theory calculations.

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

    Science.gov (United States)

    Bouibes, A; Zaoui, A

    2015-07-23

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

  8. 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

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

    Science.gov (United States)

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

    2015-12-01

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

  10. Thermopower measurement under high pressure using 'seesaw heating method'

    International Nuclear Information System (INIS)

    Hedo, M; Nakamura, D; Takaesu, Y; Yagasaki, K; Nakama, T; Fujiwara, T; Uchima, K

    2010-01-01

    We have developed a set-up with modified 'seesaw heating method' for the thermopower measurement under pressures P up to 3 GPa at the temperature range between 2 K and 300 K. By using this set-up, the thermopower and electrical resistivity of the single crystalline YbMn 2 Ge 2 under high pressure were measured with enough accuracy. S(T) curve shows the characteristic feature at the magnetic transition in all pressure range, while no evidence of the magnetic phase transition is observed in ρ(T) at P > 1.25 GPa. The measurement results indicate that the simultaneous measurement of the thermopower and electrical resistivity is a useful tool to study the pressure-induced phase transitions.

  11. Microstructures define melting of molybdenum at high pressures

    Science.gov (United States)

    Hrubiak, Rostislav; Meng, Yue; Shen, Guoyin

    2017-03-01

    High-pressure melting anchors the phase diagram of a material, revealing the effect of pressure on the breakdown of the ordering of atoms in the solid. An important case is molybdenum, which has long been speculated to undergo an exceptionally steep increase in melting temperature when compressed. On the other hand, previous experiments showed nearly constant melting temperature as a function of pressure, in large discrepancy with theoretical expectations. Here we report a high-slope melting curve in molybdenum by synchrotron X-ray diffraction analysis of crystalline microstructures, generated by heating and subsequently rapidly quenching samples in a laser-heated diamond anvil cell. Distinct microstructural changes, observed at pressures up to 130 gigapascals, appear exclusively after melting, thus offering a reliable melting criterion. In addition, our study reveals a previously unsuspected transition in molybdenum at high pressure and high temperature, which yields highly textured body-centred cubic nanograins above a transition temperature.

  12. 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

  13. High pressure studies up to 50 GPa of Bi-based high-Tc superconductors

    International Nuclear Information System (INIS)

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

    1991-01-01

    The high-T c superconductor with nominal composition BiSrCaCu 2 O x has been studied at high pressure, i.e. up to 50 GPa. A tetragonal structure was compatible with the measurements at all pressures, and no phase change was observed. The bulk modulus, B o =62.5 GPa, obtained has a somewhat smaller value than the one estimated earier. (orig.)

  14. Pressure-induced phase transition and octahedral tilt system change of Ba2BiSbO6

    International Nuclear Information System (INIS)

    Lufaso, Michael W.; Macquart, Rene B.; Lee, Yongjae; Vogt, Thomas; Loye, Hans-Conrad zur

    2006-01-01

    High-resolution X-ray synchrotron powder diffraction studies under high-pressure conditions are reported for the ordered double perovskite Ba 2 BiSbO 6 . Near 4GPa, the oxide undergoes a pressure-induced phase transition. The symmetry of the material changes during the phase transition from space group R3-bar to space group I2/m, which is consistent with a change in the octahedral tilting distortion from an a - a - a - type to a 0 b - b - type using the Glazer notation. A fit of the volume-pressure data using the Birch-Murnagaham equation of state yielded a bulk modulus of 144(8)GPa for the rhombohedral phase

  15. Pressure and high-Tc superconductivity in sulfur hydrides.

    Science.gov (United States)

    Gor'kov, Lev P; Kresin, Vladimir Z

    2016-05-11

    The paper discusses fundamentals of record-TC superconductivity discovered under high pressure in sulfur hydride. The rapid increase of TC with pressure in the vicinity of Pcr ≈ 123GPa is interpreted as the fingerprint of a first-order structural transition. Based on the cubic symmetry of the high-TC phase, it is argued that the lower-TC phase has a different periodicity, possibly related to an instability with a commensurate structural vector. In addition to the acoustic branches, the phonon spectrum of H3S contains hydrogen modes with much higher frequencies. Because of the complex spectrum, usual methods of calculating TC are here inapplicable. A modified approach is formulated and shown to provide realistic values for TC and to determine the relative contributions of optical and acoustic branches. The isotope effect (change of TC upon Deuterium for Hydrogen substitution) originates from high frequency phonons and differs in the two phases. The decrease of TC following its maximum in the high-TC phase is a sign of intermixing with pairing at hole-like pockets which arise in the energy spectrum of the cubic phase at the structural transition. On-pockets pairing leads to the appearance of a second gap and is remarkable for its non-adiabatic regime: hydrogen mode frequencies are comparable to the Fermi energy.

  16. 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.

  17. High-pressure-induced water penetration into 3-isopropylmalate dehydrogenase

    International Nuclear Information System (INIS)

    Nagae, Takayuki; Kawamura, Takashi; Chavas, Leonard M. G.; Niwa, Ken; Hasegawa, Masashi; Kato, Chiaki; Watanabe, Nobuhisa

    2012-01-01

    Structures of 3-isopropylmalate dehydrogenase were determined at pressures ranging from 0.1 to 650 MPa. Comparison of these structures gives a detailed picture of the swelling of a cavity at the dimer interface and the generation of a new cleft on the molecular surface, which are accompanied by water penetration. Hydrostatic pressure induces structural changes in proteins, including denaturation, the mechanism of which has been attributed to water penetration into the protein interior. In this study, structures of 3-isopropylmalate dehydrogenase (IPMDH) from Shewanella oneidensis MR-1 were determined at about 2 Å resolution under pressures ranging from 0.1 to 650 MPa using a diamond anvil cell (DAC). Although most of the protein cavities are monotonically compressed as the pressure increases, the volume of one particular cavity at the dimer interface increases at pressures over 340 MPa. In parallel with this volume increase, water penetration into the cavity could be observed at pressures over 410 MPa. In addition, the generation of a new cleft on the molecular surface accompanied by water penetration could also be observed at pressures over 580 MPa. These water-penetration phenomena are considered to be initial steps in the pressure-denaturation process of IPMDH

  18. Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-05-23

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

  19. High-calorific biogas production from anaerobic digestion of food waste using a two-phase pressurized biofilm (TPPB) system.

    Science.gov (United States)

    Li, Yeqing; Liu, Hong; Yan, Fang; Su, Dongfang; Wang, Yafei; Zhou, Hongjun

    2017-01-01

    To obtain high calorific biogas via anaerobic digestion without additional upgrading equipment, a two-phase pressurized biofilm system was built up, including a conventional continuously stirred tank reactor and a pressurized biofilm anaerobic reactor (PBAR). Four different pressure levels (0.3, 0.6, 1.0 and 1.7MPa) were applied to the PBAR in sequence, with the organic loading rate maintained at 3.1g-COD/L/d. Biogas production, gas composition, process stability parameters were measured. Results showed that with the pressure increasing from 0.3MPa to 1.7MPa, the pH value decreased from 7.22±0.19 to 6.98±0.05, the COD removal decreased from 93.0±0.9% to 79.7±1.2% and the methane content increased from 80.5±1.5% to 90.8±0.8%. Biogas with higher calorific value of 36.2MJ/m 3 was obtained at a pressure of 1.7MPa. Pressure showed a significant effect on biogas production and gas quality in methanogenesis reactor. Copyright © 2016 Elsevier Ltd. All rights reserved.

  20. High pressure study of the zinc phosphide semiconductor compound in two different phases

    International Nuclear Information System (INIS)

    Mokhtari, Ali

    2009-01-01

    Electronic and structural properties of the zinc phosphide semiconductor compound are calculated at hydrostatic pressure using the full-potential all-electron linearized augmented plane wave plus local orbital (FP-LAPW+lo) method in both cubic and tetragonal phases. The exchange-correlation potential is treated by the generalized gradient approximation within the scheme of Perdew, Burke and Ernzerhof, GGA96 (1996 Phys. Rev. Lett. 77 3865). Also, the Engel and Vosko GGA formalism, EV-GGA (Engel and Vosko 1993 Phys. Rev. B 47 13164), is used to improve the band-gap results. Internal parameters are optimized by relaxing the atomic positions in the force directions using the Hellman-Feynman approach. The lattice constants, internal parameters, bulk modulus, cohesive energy and band structures have been calculated and compared to the available experimental and theoretical results. The structural calculations predict that the stable phase is tetragonal. The effects of hydrostatic pressure on the behavior of band parameters such as band-gap, valence bandwidths and internal gaps (the energy gap between different parts of the valence bands) are studied using both GGA96 and EV-GGA.

  1. High pressure study of the zinc phosphide semiconductor compound in two different phases

    Energy Technology Data Exchange (ETDEWEB)

    Mokhtari, Ali [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, PB 115, Shahrekord (Iran, Islamic Republic of)], E-mail: mokhtari@sci.sku.ac.ir

    2009-07-08

    Electronic and structural properties of the zinc phosphide semiconductor compound are calculated at hydrostatic pressure using the full-potential all-electron linearized augmented plane wave plus local orbital (FP-LAPW+lo) method in both cubic and tetragonal phases. The exchange-correlation potential is treated by the generalized gradient approximation within the scheme of Perdew, Burke and Ernzerhof, GGA96 (1996 Phys. Rev. Lett. 77 3865). Also, the Engel and Vosko GGA formalism, EV-GGA (Engel and Vosko 1993 Phys. Rev. B 47 13164), is used to improve the band-gap results. Internal parameters are optimized by relaxing the atomic positions in the force directions using the Hellman-Feynman approach. The lattice constants, internal parameters, bulk modulus, cohesive energy and band structures have been calculated and compared to the available experimental and theoretical results. The structural calculations predict that the stable phase is tetragonal. The effects of hydrostatic pressure on the behavior of band parameters such as band-gap, valence bandwidths and internal gaps (the energy gap between different parts of the valence bands) are studied using both GGA96 and EV-GGA.

  2. Temperature control for high pressure processes up to 1400 MPa

    International Nuclear Information System (INIS)

    Reineke, K; Mathys, A; Knorr, D; Heinz, V

    2008-01-01

    Pressure- assisted sterilisation is an emerging technology. Hydrostatic high pressure can reduce the thermal load of the product and this allows quality retention in food products. To guarantee the safety of the sterilisation process it is necessary to investigate inactivation kinetics especially of bacterial spores. A significant roll during the inactivation of microorganisms under high pressure has the thermodynamic effect of the adiabatic heating. To analyse the individual effect of pressure and temperature on microorganism inactivation an exact temperature control of the sample to reach ideal adiabatic conditions and isothermal dwell times is necessary. Hence a heating/cooling block for a high pressure unit (Stansted Mini-Food-lab; high pressure capillary with 300 μL sample volume) was constructed. Without temperature control the sample would be cooled down during pressure built up, because of the non-adiabatic heating of the steel made vessel. The heating/cooling block allows an ideal adiabatic heat up and cooling of the pressure vessel during compression and decompression. The high pressure unit has a pressure build-up rate up to 250 MPa s -1 and a maximum pressure of 1400 MPa. Sebacate acid was chosen as pressure transmitting medium because it had no phase shift over the investigate pressure and temperature range. To eliminate the temperature difference between sample and vessel during compression and decompression phase, the mathematical model of the adiabatic heating/cooling of water and sebacate acid was implemented into a computational routine, written in Test Point. The calculated temperature is the setpoint of the PID controller for the heating/cooling block. This software allows an online measurement of the pressure and temperature in the vessel and the temperature at the outer wall of the vessel. The accurate temperature control, including the model of the adiabatic heating opens up the possibility to realise an ideal adiabatic heating and cooling

  3. 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.)

  4. X-ray imaging for studying behavior of liquids at high pressures and high temperatures using Paris-Edinburgh press

    International Nuclear Information System (INIS)

    Kono, Yoshio; Kenney-Benson, Curtis; Park, Changyong; Shen, Guoyin; Shibazaki, Yuki; Wang, Yanbin

    2015-01-01

    Several X-ray techniques for studying structure, elastic properties, viscosity, and immiscibility of liquids at high pressures have been integrated using a Paris-Edinburgh press at the 16-BM-B beamline of the Advanced Photon Source. Here, we report the development of X-ray imaging techniques suitable for studying behavior of liquids at high pressures and high temperatures. White X-ray radiography allows for imaging phase separation and immiscibility of melts at high pressures, identified not only by density contrast but also by phase contrast imaging in particular for low density contrast liquids such as silicate and carbonate melts. In addition, ultrafast X-ray imaging, at frame rates up to ∼10 5 frames/second (fps) in air and up to ∼10 4 fps in Paris-Edinburgh press, enables us to investigate dynamics of liquids at high pressures. Very low viscosities of melts similar to that of water can be reliably measured. These high-pressure X-ray imaging techniques provide useful tools for understanding behavior of liquids or melts at high pressures and high temperatures

  5. X-ray imaging for studying behavior of liquids at high pressures and high temperatures using Paris-Edinburgh press

    Energy Technology Data Exchange (ETDEWEB)

    Kono, Yoshio; Kenney-Benson, Curtis; Park, Changyong; Shen, Guoyin [HPCAT, Geophysical Laboratory, Carnegie Institution of Washington, 9700 S. Cass Ave., Argonne, Illinois 60439 (United States); Shibazaki, Yuki [Frontier Research Institute for Interdisciplinary Sciences, Tohoku University, Aramaki aza Aoba 6-3, Aoba-ku, Sendai 980-8578 (Japan); Wang, Yanbin [GeoSoilEnviroCARS, Center for Advanced Radiation Sources, The University of Chicago, 5640 S. Ellis Avenue, Chicago, Illinois 60637 (United States)

    2015-07-15

    Several X-ray techniques for studying structure, elastic properties, viscosity, and immiscibility of liquids at high pressures have been integrated using a Paris-Edinburgh press at the 16-BM-B beamline of the Advanced Photon Source. Here, we report the development of X-ray imaging techniques suitable for studying behavior of liquids at high pressures and high temperatures. White X-ray radiography allows for imaging phase separation and immiscibility of melts at high pressures, identified not only by density contrast but also by phase contrast imaging in particular for low density contrast liquids such as silicate and carbonate melts. In addition, ultrafast X-ray imaging, at frame rates up to ∼10{sup 5} frames/second (fps) in air and up to ∼10{sup 4} fps in Paris-Edinburgh press, enables us to investigate dynamics of liquids at high pressures. Very low viscosities of melts similar to that of water can be reliably measured. These high-pressure X-ray imaging techniques provide useful tools for understanding behavior of liquids or melts at high pressures and high temperatures.

  6. Flow instability research on steam generator with straight double-walled heat transfer tube for FBR. Pressure drop under high pressure condition

    International Nuclear Information System (INIS)

    Liu, Wei; Tamai, Hidesada; Yoshida, Hiroyuki; Takase, Kazuyuki; Hayafune, Hiroki; Futagami, Satoshi; Kisohara, Naoyuki

    2008-01-01

    For the Steam Generator (SG) with straight double-walled heat transfer tube that used in sodium cooled Faster Breeder Reactor, flow instability is one of the most important items need researching. As the first step of the research, thermal hydraulics experiments were performed under high pressure condition in JAEA with using a straight tube. Pressure drop, heat transfer coefficients and void fraction data were derived. This paper evaluates the pressure drop data with TRAC-BF1 code. The Pffan's correlation for single phase flow and the Martinelli-Nelson's two-phase flow multiplier are found can be well predicted the present pressure drop data under high pressure condition. (author)

  7. 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.)

  8. Pressure-induced phase transition of 1-butyl-3-methylimidazolium hexafluorophosphate [bmim][PF6

    Science.gov (United States)

    Takekiyo, Takahiro; Hatano, Naohiro; Imai, Yusuke; Abe, Hiroshi; Yoshimura, Yukihiro

    2011-03-01

    We have investigated the pressure-induced Raman spectral change of 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) using Raman spectroscopy. The relative Raman intensity at 590 cm-1 of the CH2 rocking band assigned to the gauche conformer of the NCCC dihedral angle of the butyl group in the [bmim]+ cation increases when the pressure-induced liquid-crystalline phase transition occurs, while that at 610 cm-1 assigned to the trans conformer decreases. Our results show that the high-pressure phase transition of [bmim][PF6] causes the increase of the gauche conformer of the [bmim]+ cation.

  9. X-ray diffraction study of WO3 at high pressure

    International Nuclear Information System (INIS)

    Bouvier, P.; Crichton, W.A.; Boulova, M.; Lucazeau, G.

    2002-01-01

    The high-pressure behaviour of microcrystalline tungsten oxide (WO 3 ) has been investigated with angle-dispersive synchrotron x-ray powder diffraction in a diamond anvil cell up to 40 GPa at room temperature. Up to 21 GPa, the pressure dependence of the volume of the monoclinic high-pressure (P2 1 /c) phase is described by a third-order Birch-Murnaghan equation of state with parameters V 0 =210.9(7)A 3 , K T =27(2)GP a and K'=9.4(5). At 24 GPa, a first-order phase transition occurs with an approximate Δ V of 7.4% to a monoclinic P2 1 /a unit cell with a=6.1669(8)A, b=4.5758(6)A, c=5.3159(6)A, β=101.440(9) deg. A second transition is observed at pressures higher than 31 GPa with an approximate Δ V of 12% to a phase described by a third monoclinic unit cell, with a=10.3633(22)A, b=3.9065(8)A, c=9.3459(18)A and β=98.539(14) deg. (author)

  10. 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.

  11. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-01-15

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

  13. Phase separation, effects of magnetic field and high pressure on charge ordering in γ-Na0.5CoO2

    International Nuclear Information System (INIS)

    Yang, H.X.; Shi, Y.G.; Nie, C.J.; Wu, D.; Yang, L.X.; Dong, C.; Yu, H.C.; Zhang, H.R.; Jin, C.Q.; Li, J.Q.

    2005-01-01

    Transmission electron microscopy (TEM) observations reveal the presence of complex superstructures and remarkable phase separation in association with Na-ordering phenomenon in γ-Na 0.5 CoO 2 . Resistivity and magnetization measurements indicate that three phase transitions at the temperatures of 25, 53 and 90 K, respectively, appear commonly in γ-Na 0.5 CoO 2 samples. Under a high pressure up to 10 kbar, the low-temperature transport properties show certain changes below the charge order transition; under an applied magnetic field of 7 T, phase transitions at around 25 and 53 K, proposed fundamentally in connection with alternations of magnetic structure and charge ordering maintain almost unchanged

  14. Pressure-induced drastic collapse of a high oxygen coordination shell in quartz-like α-GeO2

    International Nuclear Information System (INIS)

    Dong, Juncai; Zhang, Xiaoli; Wu, Ziyu; Chen, Dongliang; Zhang, Qian; Wu, Ye; Wu, Xiang

    2014-01-01

    With the combination of a single crystal diamond anvil cell and a polycapillary half-lens, the local structural evolution around germanium in tetrahedrally networked quartz-like α-GeO 2 has been investigated using extended x-ray absorption fine structure spectroscopy of up to 14 GPa by multiple-scattering analysis method. While the first shell Ge–O bond distances show a slight contraction with increasing pressure, the third shell Ge–O bond distances are found to decrease dramatically. The sluggish lengthening of the first shell Ge–O bond distances, initiated by coordination increase from fourfold to sixfold, occurs in the 7–14 GPa range just when the third shell Ge–O bond distances fall in the region of the second shell Ge–Ge bond distances. Moreover, these features are accompanied by the closing of intertetrahedral Ge–O–Ge angles and the opening of two intratetrahedral O–Ge–O angles, whose topological configuration surprisingly exhibits a helical chirality along the c axis that is opposite to the double helices of the corner-linked GeO 4 tetrahedra. These results suggest that the high-pressure phase transitions in quartz and quartz-like materials could be associated with a structural instability that is driven by the drastic collapse of the next-nearest-neighbour anion shell, which is consistent with the emergence of high-symmetry anion sublattice. Our findings provide crucial insights into the densification mechanisms of quartz-like oxides, which would have broad implications for our understanding of the metastability of various post-quartz crystalline phases and pressure-induced amorphization. (paper)

  15. A 2 TiO 5 (A = Dy, Gd, Er, Yb) at High Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Park, Sulgiye [Department of Geological Science, Stanford University, Stanford, California 94305, United States; Rittman, Dylan R. [Department of Geological Science, Stanford University, Stanford, California 94305, United States; Tracy, Cameron L. [Department of Geological Science, Stanford University, Stanford, California 94305, United States; Chapman, Karena W. [X-ray Science Division, Advanced Photon; Zhang, Fuxiang [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States; Park, Changyong [HPCAT, Carnegie Institution of Washington, Argonne, Illinois 60439, United States; Tkachev, Sergey N. [Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637, United States; O’Quinn, Eric [Department of Nuclear Engineering, University of Tennessee, Knoxville, Tennessee 37996, United States; Shamblin, Jacob [Department of Nuclear Engineering, University of Tennessee, Knoxville, Tennessee 37996, United States; Lang, Maik [Department of Nuclear Engineering, University of Tennessee, Knoxville, Tennessee 37996, United States; Mao, Wendy L. [Department of Geological Science, Stanford University, Stanford, California 94305, United States; Stanford; amp, Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States; Ewing, Rodney C. [Department of Geological Science, Stanford University, Stanford, California 94305, United States

    2018-02-07

    The structural evolution of lanthanide A2TiO5 (A = Dy, Gd, Yb, and Er) at high pressure is investigated using synchrotron X-ray diffraction. The effects of A-site cation size and of the initial structure are systematically examined by varying the composition of the isostructural lanthanide titanates, and the structure of dysprosium titanate polymorphs (orthorhombic, hexagonal and cubic), respectively. All samples undergo irreversible high pressure phase transformations, but with different onset pressures depending on the initial structure. While individual phase exhibits different phase transformation histories, all samples commonly experience a sluggish transformation to a defect cotunnite-like (Pnma) phase for a certain pressure range. Orthorhombic Dy2TiO5 and Gd2TiO5 form P21am at pressures below 9 GPa and Pnma above 13 GPa. Pyrochlore-type Dy2TiO5 and Er2TiO5 as well as defect-fluorite-type Yb2TiO5 form Pnma at ~ 21 GPa, followed by Im-3m. Hexagonal Dy2TiO5 forms Pnma directly, although a small amount of remnants of hexagonal Dy2TiO5 is observed even at the highest pressure (~ 55 GPa) reached, indicating a kinetic limitations in the hexagonal Dy2TiO5 phase transformations at high pressure. Decompression of these materials leads to different metastable phases. Most interestingly, a high pressure cubic X-type phase (Im-3m) is confirmed using highresolution transmission electron microscopy on recovered pyrochlore-type Er2TiO5. The kinetic constraints on this metastable phase yield a mixture of both the X-type phase and amorphous domains upon pressure release. This is the first observation of an X-type phase for an A2BO5 composition at high pressure.

  16. Correlation of phase equilibria for water + hydrocarbon systems at high temperatures and pressures by cubic equation of state

    Energy Technology Data Exchange (ETDEWEB)

    Haruki, Masashi; Yahiro, Yukihito; Higashi, Hidenori; Iwai, Yoshio; Arai, Yasuhiko [Kyushu University, FUkuoka (Japan). Graduate School of Engineering

    1999-08-01

    A modified-Soave-Redlich-Kwong (MSRK) equation of state with an exponent-type mixing rule for the energy parameter and a conventional rule for the size parameter is applied to correlate the phase equilibria for four binary mixtures of water + hydrocarbon (benzene, hexane, decane, and dodecane) systems at high temperatures and pressures. It is noted that good correlation results are obtained by using the mixing rules with interaction parameters between unlike molecules. (author)

  17. Electronic transport properties of MFe2As2 (M = Ca, Eu, Sr) at ambient and high pressures up to 20 GPa

    Science.gov (United States)

    Morozova, Natalia V.; Karkin, Alexander E.; Ovsyannikov, Sergey V.; Umerova, Yuliya A.; Shchennikov, Vladimir V.; Mittal, R.; Thamizhavel, A.

    2015-12-01

    We experimentally investigated the electronic transport properties of four iron pnictide crystals, namely, EuFe2As2, SrFe2As2, and CaFe2As2 parent compounds, and superconducting CaFe1.94Co0.06As2 at ambient and high pressures up to 20 GPa. At ambient pressure we examined the electrical resistivity, Hall and magnetoresistance effects of the samples in a temperature range from 1.5 to 380 K in high magnetic fields up to 13.6 T. In this work we carried out the first simultaneous investigations of the in-plane and out-of-plane Hall coefficients, and found new peculiarities of the low-temperature magnetic and structural transitions that occur in these materials. In addition, the Hall coefficient data suggested that the parent compounds are semimetals with a multi-band conductivity that includes hole-type and electron-type bands. We measured the pressure dependence of the thermoelectric power (the Seebeck effect) of these samples up to 20 GPa, i.e. across the known phase transition from the tetragonal to the collapsed tetragonal lattice. The high-pressure behavior of the thermopower of EuFe2As2 and CaFe2As2 showing the p-n sign inversions was consistent with the semimetal model described above. By means of thermopower, we found in single-crystalline CaFe2As2 direct evidence of the band structure crossover related to the formation of As-As bonds along the c-axis on the tetragonal → collapsed tetragonal phase transition near 2 GPa. We showed that this feature is distinctly observable only in high-quality samples, and already for re-pressurization cycles this crossover was strongly smeared because of the moderate deterioration of the sample. We also demonstrated by means of thermopower that the band structure crossover that should accompany the tetragonal → collapsed tetragonal phase transition in EuFe2As2 near 8 GPa is hardly visible even in high-quality single crystals. This behavior may be related to a gradual valence change of the Eu ions under pressure that leads to

  18. High pressure MHD coal combustors investigation, phase 2

    Science.gov (United States)

    Iwata, H.; Hamberg, R.

    1981-05-01

    A high pressure MHD coal combustor was investigated. The purpose was to acquire basic design and support engineering data through systematic combustion experiments at the 10 and 20 thermal megawatt size and to design a 50 MW/sub t/ combustor. This combustor is to produce an electrically conductive plasma generated by the direct combustion of pulverized coal with hot oxygen enriched vitiated air that is seeded with potassium carbonate. Vitiated air and oxygen are used as the oxidizer, however, preheated air will ultimately be used as the oxidizer in coal fired MHD combustors.

  19. The steam pressure effect on high temperature corrosion of zircaloy-4

    International Nuclear Information System (INIS)

    Kim, K. P.; Park, G. H.

    1998-01-01

    To find the effect of pressure on the high temperature oxidation of zircaloy-4, an autoclave capable of measuring the degree of oxidation at high temperatures and high pressure was manufactured. The degree of high temperature oxidation of zircaloy-4 was measured at three different conditions, high pressure steam, high pressure Ar gas with small amount of steam, and 1 atm steam. All the measurements were done at 750 deg C. The oxide thickness is much thicker in high pressure steam, comparing to that in the 1 atm steam. And, the higher is the steam pressure, the thicker becomes the oxide. No effect was observed in the case of high pressure Ar containing small amount of steam. Many cracks exist on the surface of specimens oxidized at high pressure steam, which come from the enhanced tetragonal to monoclinic phase transformation due to high pressure steam. The enhanced oxidation seems to oxide cracking

  20. Pressure-induced phase transitions of multiferroic BiFeO3

    International Nuclear Information System (INIS)

    Zhang Xiaoli; Dong Juncai; Liu Jing; Chen Dongliang; Wu Ye; Zhang Qian; Wu Xiang; Wu Ziyu

    2013-01-01

    Pressure-induced phase transitions of multiferroic BiFeO 3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral (R3c) phase of BiFeO 3 first transforms to monoclinic (C2/m) phase at 7 GPa, then to orthorhombic (Pnma) phase at 11 GPa, which is consistent with recent theoretical ab initio calculation. However, we observe another peak at 2θ=7° in the pressure range of 5-7 GPa that has not been reported previously. Further analysis reveals that this reflection peak is attributed to the orthorhombic (Pbam) phase, indicating the coexistence of monoclinic phase with orthorhombic phase in low pressure range. (authors)

  1. Design Concepts for Low Aspect Ratio High Pressure Turbines for High Bypass Ratio Turbofans, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — The performance gains and weight reductions from using Ceramic Matrix Composite(CMC) turbine blades in both the High Pressure Turbine(HPT) and Low Pressure...

  2. Ab-initio study of pressure evolution of structural, mechanical and magnetic properties of cementite (Fe3C) phase

    Science.gov (United States)

    Gorai, S.; Ghosh, P. S.; Bhattacharya, C.; Arya, A.

    2018-04-01

    The pressure evolution of phase stability, structural and mechanical properties of Fe3C in ferro-magnetic (FM) and high pressure non magnetic (NM) phase is investigated from first principle calculations. The 2nd order FM to NM phase transition of Fe3C is identified around 60 GPa. Pressure (or density) variation of sound velocities from our ab-initio calculated single crystal elastic constants are determined to predict these parameters at Earth's outer core pressure.

  3. The effect of high pressure on the intracellular trehalose synthase activity of Thermus aquaticus.

    Science.gov (United States)

    Dong, Yongsheng; Ma, Lei; Duan, Yuanliang

    2016-01-01

    To understand the effect of high pressure on the intracellular trehalose synthase activity, Thermus aquaticus (T. aquaticus) in the logarithmic growth phase was treated with high-pressure air, and its intracellular trehalose synthase (TSase) activity was determined. Our results indicated that pressure is a factor strongly affecting the cell growth. High pressure significantly attenuated the growth rate of T. aquaticus and shortened the duration of stationary phase. However, after 2 h of culture under 1.0 MPa pressure, the activity of intracellular TSase in T. aquaticus reached its maximum value, indicating that pressure can significantly increase the activity of intracellular TSase in T. aquaticus. Thus the present study provides an important guide for the enzymatic production of trehalose.

  4. Investigation of Methacrylic Acid at High Pressure Using Neutron Diffraction

    DEFF Research Database (Denmark)

    Marshall, William G.; Urquhart, Andrew; Oswald, Iain D. H.

    2015-01-01

    This article shows that pressure can be a low-intensity route to the synthesis of polymethacrylic acid. The exploration of perdeuterated methacrylic acid at high pressure using neutron diffraction reveals that methacrylic acid exhibits two polymorphic phase transformations at relatively low...

  5. 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.

  6. Anomalous anisotropic compression behavior of superconducting CrAs under high pressure

    Science.gov (United States)

    Yu, Zhenhai; Wu, Wei; Hu, Qingyang; Zhao, Jinggeng; Li, Chunyu; Yang, Ke; Cheng, Jinguang; Luo, Jianlin; Wang, Lin; Mao, Ho-kwang

    2015-01-01

    CrAs was observed to possess the bulk superconductivity under high-pressure conditions. To understand the superconducting mechanism and explore the correlation between the structure and superconductivity, the high-pressure structural evolution of CrAs was investigated using the angle-dispersive X-ray diffraction (XRD) method. The structure of CrAs remains stable up to 1.8 GPa, whereas the lattice parameters exhibit anomalous compression behaviors. With increasing pressure, the lattice parameters a and c both demonstrate a nonmonotonic change, and the lattice parameter b undergoes a rapid contraction at ∼0.18−0.35 GPa, which suggests that a pressure-induced isostructural phase transition occurs in CrAs. Above the phase transition pressure, the axial compressibilities of CrAs present remarkable anisotropy. A schematic band model was used to address the anomalous compression behavior of CrAs. The present results shed light on the structural and related electronic responses to high pressure, which play a key role toward understanding the superconductivity of CrAs. PMID:26627230

  7. Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase

    International Nuclear Information System (INIS)

    Brik, M.G.; Łach, P.; Karczewski, G.; Wojtowicz, T.; Kamińska, A.; Suchocki, A.

    2013-01-01

    Luminescence of CdTe quantum dots embedded in ZnTe is quenched at pressure of about 4.5 GPa in the high-pressure experiments. This pressure-induced quenching is attributed to the “zinc-blende–cinnabar” phase transition in CdTe, which was confirmed by the first-principles calculations. Theoretical analysis of the pressure at which the phase transition occurs for CdTe was performed using the CASTEP module of Materials Studio package with both generalized gradient approximation (GGA) and local density approximation (LDA). The calculated phase transition pressures are equal to about 4.4 GPa and 2.6 GPa, according to the GGA and LDA calculations, respectively, which is in a good agreement with the experimental value. Theoretically estimated value of the pressure coefficient of the band-gap luminescence in zinc-blende structure is in very good agreement with that recently measured in the QDs structures. The calculated Debye temperature, elastic constants and specific heat capacity for the zinc-blend structure agree well with the experimental data; the data for the cinnabar phase are reported here for the first time to the best of the authors' knowledge. - Highlights: • Quenching of luminescence of CdTe quantum dots embedded in ZnTe is theoretically explained. • The theoretical calculation of elastic and thermodynamic properties of CdTe by two types of ab-initio methods. • Theoretical calculations of some optical properties of CdTe under pressure in zinc-blende and cinnabar phases

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

    Science.gov (United States)

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

    2010-12-01

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

  9. Pressure-temperature phase behavior of mixtures of natural sphingomyelin and ceramide extracts.

    Science.gov (United States)

    Barriga, Hanna M G; Parsons, Edward S; McCarthy, Nicola L C; Ces, Oscar; Seddon, John M; Law, Robert V; Brooks, Nicholas J

    2015-03-31

    Ceramides are a group of sphingolipids that act as highly important signaling molecules in a variety of cellular processes including differentiation and apoptosis. The predominant in vivo synthetic pathway for ceramide formation is via sphingomyelinase catalyzed hydrolysis of sphingomyelin. The biochemistry of this essential pathway has been studied in detail; however, there is currently a lack of information on the structural behavior of sphingomyelin- and ceramide-rich model membrane systems, which is essential for developing a bottom-up understanding of ceramide signaling and platform formation. We have studied the lyotropic phase behavior of sphingomyelin-ceramide mixtures in excess water as a function of temperature (30-70 °C) and pressure (1-200 MPa) by small- and wide-angle X-ray scattering. At low ceramide concentrations the mixtures form the ripple gel phase (P(β)') below the gel transition temperature for sphingomyelin, and this observation has been confirmed by atomic force microscopy. Formation of the ripple gel phase can also be induced at higher temperatures via the application of hydrostatic pressure. At high ceramide concentration an inverse hexagonal phase (HII) is formed coexisting with a cubic phase.

  10. Hydrostatic-pressure induced phase transition of phonons in single-walled nanotubes

    International Nuclear Information System (INIS)

    Feng Peng; Meng Qingchao

    2009-01-01

    We study the effect of the hydrostatic pressure on the phonons in single-walled carbon nanotubes (SWNTs) in a magnetic field. We calculate the magnetic moments of the phonons using a functional integral technique, and find that the phonons in SWNTs undergo a pressure-induced phase transition from the paramagnetic phase to the diamagnetic phase under hydrostatic pressure 2 GPa. We explain the mechanism of generating this phase transition.

  11. Ionic conduction in sodium azide under high pressure: Experimental and theoretical approaches

    Science.gov (United States)

    Wang, Qinglin; Ma, Yanzhang; Sang, Dandan; Wang, Xiaoli; Liu, Cailong; Hu, Haiquan; Wang, Wenjun; Zhang, Bingyuan; Fan, Quli; Han, Yonghao; Gao, Chunxiao

    2018-04-01

    Alkali metal azides can be used as starting materials for the synthesis of polymeric nitrogen, a potential material of high energy density. In this letter, we report the ionic transport behavior in sodium azide under high pressure by in situ impedance spectroscopy and density functional theory calculations. The ionic transportation consists of ion transfer and Warburg diffusion processes. The ionic migration channels and barrier energy were given for the high-pressure phases. The enhanced ionic conductivity of the γ phase with pressure is because of the formation of space charge regions in the grain boundaries. This ionic conduction and grain boundary effect in NaN3 under pressures could shed light on the better understanding of the conduction mechanism of alkali azides and open up an area of research for polymeric nitrogen in these compounds and other high-energy-density polynitrides.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-08-28

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

  13. High-Pressure Design of Advanced BN-Based Materials

    Directory of Open Access Journals (Sweden)

    Oleksandr O. Kurakevych

    2016-10-01

    Full Text Available The aim of the present review is to highlight the state of the art in high-pressure design of new advanced materials based on boron nitride. Recent experimental achievements on the governing phase transformation, nanostructuring and chemical synthesis in the systems containing boron nitride at high pressures and high temperatures are presented. All these developments allowed discovering new materials, e.g., ultrahard nanocrystalline cubic boron nitride (nano-cBN with hardness comparable to diamond, and superhard boron subnitride B13N2. Thermodynamic and kinetic aspects of high-pressure synthesis are described based on the data obtained by in situ and ex situ methods. Mechanical and thermal properties (hardness, thermoelastic equations of state, etc. are discussed. New synthetic perspectives, combining both soft chemistry and extreme pressure–temperature conditions are considered.

  14. Evolution of the microstructure and nanohardness of Ti-48 at.%Al alloy solidified under high pressure

    International Nuclear Information System (INIS)

    Wang, Hongwei; Zhu, Dongdong; Zou, Chunming; Wei, Zunjie

    2012-01-01

    Highlights: → The microstructure of Ti-48Al alloy changes under high pressure. → With increasing pressure, the amount of γ s phase decreases. → High pressure leads to the decreasing of lamellar spacing. → The nanohardness of lamellar structure increases with pressure. -- Abstract: In this work the microstructure and nanohardness of Ti-48 at.%Al alloy solidified under different pressures (normal pressure, 2 GPa, 4 GPa) were experimental investigated by using a tungsten-carbide six-anvil apparatus. The results indicate that high pressure does not change the phase constitution of Ti-48 at.%Al alloy. However, the microstructure changes under high pressure. With increasing pressure, the volume fraction of interdendritic γ (γ s ) phase decreases and Al concentration in lamellae increases. When the pressure is 4 GPa, there is only a little γ s embedded in lamellar structure. The volume fraction of γ s phase is approximately 17.0% for normal pressure, 8.73% for 2 GPa, 0.69% for 4 GPa. The lamellar spacings also decrease with pressure, which are 495 nm, 345 nm, 227 nm under normal pressure, 2 GPa, 4 GPa, respectively. The change in nanohardness was discussed based on the microstructural observations. It shows a certain increase of the nanohardness as the pressure increases from normal pressure to 4 GPa. When the pressure is 4 GPa, the nanohardness increases by 50.2% compared with that of normal pressure.

  15. 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.

  16. 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}.

  17. 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)

  18. Thermal-hydraulic oscillations in a low pressure two-phase natural circulation loop at low powers and high inlet subcoolings

    International Nuclear Information System (INIS)

    Wang, S.B.; Wu, J.Y.; Chin Pan; Lin, W.K.

    2004-01-01

    The stability of a natural circulation boiling loop is of great importance and interests for both academic researches and many industrial applications, such as next generation boiling water reactors. The present study investigated the thermal-hydraulic oscillation behavior in a low pressure two-phase natural circulation loop at low powers and high inlet subcoolings. The experiments were conducted at atmospheric pressure with heating power ranging from 4 to 8 kW and inlet subcooling ranging from 27 to 75 deg. C. Significant oscillations in loop mass flow rate, pressure drop in each section, and heated wall and fluid temperatures are present for all the cases studied here. The oscillation is typically quasi-periodic and with flow reversal with magnitudes smaller than forward flows. The magnitude of wall temperature oscillation could be as high as 60 deg. C, which will be of serious concern for practical applications. It is found that the first fundamental oscillation (large magnitude oscillation) frequency increases with increase in heated power and with decrease in inlet subcooling. (author)

  19. Evidence for photo-induced monoclinic metallic VO2 under high pressure

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  20. First-principle study of pressure-induced phase transitions and electronic properties of electride Y2C

    Science.gov (United States)

    Feng, Caihui; Shan, Jingfeng; Xu, Aoshu; Xu, Yang; Zhang, Meiguang; Lin, Tingting

    2017-10-01

    Trigonal yttrium hypocarbide (Y2C), crystallizing in a layered hR3 structure, is an intriguing quasi-two-dimensional electride metal with potential application for the next generation of electronics. By using an efficient structure search method in combination with first-principles calculations, we have extensively explored the phase transitions and electronic properties of Y2C in a wide pressure range of 0-200 GPa. Three structural transformations were predicted, as hR3 → oP12 → tI12 → mC12. Calculated pressures of phase transition are 20, 118, and 126 GPa, respectively. The high-pressure oP12 phase exhibits a three-dimensional extended C-Y network built up from face- and edge-sharing CY8 hendecahedrons, whereas both the tI12 and mC12 phases are featured by the presence of C2 units. No anionic electrons confined to interstitial spaces have been found in the three predicted high-pressure phases, indicating that they are not electrides. Moreover, Y2C is dynamically stable and also energetically stable relative to the decomposition into its elemental solids.

  1. Nanocomposite Thermolectric Materials by High Pressure Powder Consolidation Manufacturing, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — In response to NASA's need to develop advanced nanostructured thermolectric materials, UTRON is proposing an innovative high pressure powder consolidation...

  2. Nanocomposite Thermolectric Materials by High Pressure Powder Consolidation Manufacturing, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — In response to NASA's need to develop advanced nanostructured thermolectric materials, UTRON is proposing an innovative high pressure powder consolidation...

  3. 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.

  4. 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

  5. Femtosecond pump-probe studies of phonons and carriers in bismuth under high pressure

    International Nuclear Information System (INIS)

    Kasami, M.; Ogino, T.; Mishina, T.; Yamamoto, S.; Nakahara, J.

    2006-01-01

    We investigate the high-pressure phase of Bi under hydrostatic pressure using pump-probe spectroscopy at pressures up to 3.0 GPa, and we observe coherent phonons signal and relaxation signal of photo-excited carriers at Bi(II) and Bi(III) phases. The pressure dependence of the coherent phonons shows that the amplitude of coherent phonons is extremely small and the frequency of coherent phonons changes at high-pressure phases. As results from our experiment, we obtain its frequencies are 2.5 and 2.2 THz at Bi(II) and Bi(III), respectively. Furthermore, photo-excited carrier relaxation indicates drastic changes near 2.5 GPa. Bismuth transforms from semimetal to semiconductor near 2.5 GPa, and band-overlapping between at L-point and at T-point disappears. We consider that the drastic changes of the photo-excited carrier relaxation are strongly correlated with the band-overlapping disappearing

  6. 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

  7. High temperature pressure water's blowdown into water. Experimental results

    International Nuclear Information System (INIS)

    Ishida, Toshihisa; Kusunoki, Tsuyoshi; Kasahara, Yoshiyuki; Iida, Hiromasa

    1994-01-01

    The purpose of the present experimental study is to clarify the phenomena in blowdown of high temperature and pressure water in pressure vessel into the containment water for evaluation of design of an advanced marine reactor(MRX). The water blown into the containment water flushed and formed steam jet plume. The steam jet condensed in the water, but some stream penetrated to gas phase of containment and contributed to increase of containment pressure. (author)

  8. High-pressure stainless steel active membrane microvalves

    International Nuclear Information System (INIS)

    Sharma, G; Svensson, S; Ogden, S; Klintberg, L; Hjort, K

    2011-01-01

    In this work, high-pressure membrane microvalves have been designed, manufactured and evaluated. The valves were able to withstand back-pressures of 200 bar with a response time of less than 0.6 s. These stainless steel valves, manufactured with back-end batch production, utilize the large volume expansion coupled to the solid–liquid phase transition in paraffin wax. When membrane materials were evaluated, parylene coated stainless steel was found to be the best choice as compared to polydimethylsiloxane and polyimide. Also, the influence of the orifice placement and diameter is included in this work. If the orifice is placed too close to the rim of the membrane, the valve can stay sealed even after turning the power off, and the valve will not open until the pressure in the system is released. The developed steel valves, evaluated for both water and air, provide excellent properties in terms of mechanical stability, ease of fabrication, and low cost. Possible applications include sampling at high pressures, chemical microreactors, high performance liquid chromatography, pneumatics, and hydraulics

  9. Ab initio molecular dynamics study of pressure-induced phase transition in ZnS

    International Nuclear Information System (INIS)

    Martinez, Israel; Durandurdu, Murat

    2006-01-01

    The pressure-induced phase transition in zinc sulfide is studied using a constant-pressure ab initio technique. The reversible phase transition from the zinc-blende structure to a rock-salt structure is successfully reproduced through the simulations. The transformation mechanism at the atomistic level is characterized and found to be due to a monoclinic modification of the simulation cell, similar to that obtained in SiC. This observation supports the universal transition state of high-pressure zinc-blende to rock-salt transition in semiconductor compounds. We also study the role of stress deviations on the transformation mechanism and find that the system follows the same transition pathway under nonhydrostatic compressions as well

  10. Guidelines of the French Society of Otorhinolaryngology (SFORL). Epistaxis and high blood pressure.

    Science.gov (United States)

    Michel, J; Prulière Escabasse, V; Bequignon, E; Vérillaud, B; Robard, L; Crampette, L; Malard, O

    2017-02-01

    The authors present the guidelines of the French Oto-Rhino-Laryngology - Head and Neck Surgery Society (Société Française d'Oto-Rhino-Laryngologie et de Chirurgie de la Face et du Cou: SFORL) on epistaxis in high blood pressure. A multidisciplinary work group was entrusted with a review of the scientific literature on the above topic. Guidelines were drawn up, based on the articles retrieved and the group members' individual experience. They were then read over by an editorial group independent of the work group. The final version was established in a coordination meeting. The guidelines were graded as A, B, C or expert opinion, by decreasing level of evidence. It is recommended to measure the blood pressure of patients in acute-phase epistaxis (Grade A); to control high blood pressure medically in the acute phase of bleeding, to reduce its duration; to monitor blood pressure at the waning of nosebleed; and to control high blood pressure medically in the waning phase to reduce the risk of recurrence. In case of persistent high blood pressure on waning of severe epistaxis, it is recommended to prescribe cardiovascular evaluation to screen for underlying hypertensive disease (Grade B). Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  11. Pressure induced structural phase transition in solid oxidizer KClO3: A first-principles study

    Science.gov (United States)

    Yedukondalu, N.; Ghule, Vikas D.; Vaitheeswaran, G.

    2013-05-01

    High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P21/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

  12. In Situ Observation of Gypsum-Anhydrite Transition at High Pressure and High Temperature

    International Nuclear Information System (INIS)

    Liu Chuan-Jiang; Zheng Hai-Fei

    2012-01-01

    An in-situ Raman spectroscopic study of gypsum-anhydrite transition under a saturated water condition at high pressure and high temperature is performed using a hydrothermal diamond anvil cell (HDAC). The experimental results show that gypsum dissolvs in water at ambient temperature and above 496 MPa. With increasing temperature, the anhydrite (CaSO 4 ) phase precipitates at 250–320°C in the pressure range of 1.0–1.5GPa, indicating that under a saturated water condition, both stable conditions of pressure and temperature and high levels of Ca and SO 4 ion concentrations in aqueous solution are essential for the formation of anhydrite. A linear relationship between the pressure and temperature for the precipitation of anhydrite is established as P(GPa) = 0.0068T−0.7126 (250°C≤T≤320°C). Anhydrite remained stable during rapid cooling of the sample chamber, showing that the gypsum-anhydrite transition involving both dissolution and precipitation processes is irreversible at high pressure and high temperature. (geophysics, astronomy, and astrophysics)

  13. High Pressure Differential Scanning Calorimetry of poly(4-methyl-pentene-1)

    NARCIS (Netherlands)

    Hoehne, G.W.H.; Rastogi, S.; Wunderlich, B.

    2000-01-01

    The polymer poly(4-methyl pentene-1), P4MP1, displays an unusual pressure–temperature phase diagram. The previous exploration of this phase behavior through X-ray diffraction has been extended through high-pressure calorimetry. The resulting phase diagram displays a melt area, the common tetragonal

  14. Distinction of synthetic dl-α-tocopherol from natural vitamin E (d-α-tocopherol) by reversed-phase liquid chromatography. Enhanced selectivity of a polymeric C18 stationary phase at low temperature and/or at high pressure.

    Science.gov (United States)

    Yui, Yuko; Miyazaki, Shota; Ma, Yan; Ohira, Masayoshi; Fiehn, Oliver; Ikegami, Tohru; McCalley, David V; Tanaka, Nobuo

    2016-06-10

    Separation of diastereomers of dl-α-tocopherol was studied by reversed-phase liquid chromatography using three types of stationary phases, polymeric ODS, polymeric C30, and monomeric ODS. Polymeric ODS stationary phase (Inertsil ODS-P, 3mmID, 20cm) was effective for the separation of the isomers created by the presence of three chiral centers on the alkyl chain of synthetic dl-α-tocopherol. Considerable improvement of the separation of isomers was observed on ODS-P phase at high pressure and at low temperature. Complete separation of four pairs of diastereomers was achieved at 12.0°C, 536bar, while three peaks were observed when the separation was carried out either at 12.0°C at low pressure or at 20°C at 488bar. Higher temperature (30.0°C) with the ODS-P phase resulted in only partial separation of the diastereomers even at high pressure. Only slight resolution was observed for the mixture of diastereomers with the C30 stationary phase (Inertsil C30) at 12.0°C and 441bar, although the stationary phase afforded greater resolution for β- and γ-tocopherol than ODS-P. A monomeric C18 stationary phase did not show any separation at 12.0°C and 463bar. The results suggest that the binding site of the polymeric ODS-P phase is selective for flexible alkyl chains that provided the longest retention for the natural form, (R,R,R) form, and the enantiomer, (S,S,S) form, of dl-α-tocopherol. Copyright © 2016. Published by Elsevier B.V.

  15. 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

  16. 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.)

  17. 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.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  19. High Blood Pressure

    Science.gov (United States)

    ... normal blood pressure 140/90 or higher is high blood pressure Between 120 and 139 for the top number, ... prehypertension. Prehypertension means you may end up with high blood pressure, unless you take steps to prevent it. High ...

  20. Ab-initio study of phase stability, elastic and thermodynamic properties of AlY alloy under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Dawei [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Su, Taichao [Institute of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000 (China); Song, Haizhen; Lu, Cheng; Zhong, Zhiguo; Lu, Zhiwen [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Pu, Chunying, E-mail: puchunying@126.com [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China)

    2015-11-05

    Using the particle swarm optimization algorithm combined with first-principles methods, we explore the diagram of AlY alloy up to 250 GPa. It is found that AlDy phase, rather than the experimentally observed B2 phase, is the most stable structure at 0 K and 0–20 GPa. However, our results show that B2 phase can exist as a stable phase at 20–27.6 GPa. At higher pressure, four new high-pressure phases with Cmcm-I, Cmcm-II, I4/mmm and P4/nmm structure are identified for the first time. The hardness, elastic and thermodynamic properties of the newly found phases are investigated and compared with B2 phase. The calculated hardness of AlDy, Cmcm-I, Cmcm-II, I4/mmm and P4/nmm phases is in the range of 7–9 GPa, higher than that of B2 phase. In addition, it is found that AlDy phase is a brittle material at 0 GPa, which changes to a ductile material above 12 GPa. Except for AlDy phase, all the other AlY compounds exhibit completely ductile behavior under pressure. Compared with the other phases, B2 phase is found to have the best ductility and the largest elastic anisotropy over the whole pressure investigated. Moreover, all AlY intermetallics exhibit a nearly elastic isotropy in compressibility but a comparatively large elastic anisotropy in shear. The structural stability, electronic structure, bulk and shear modulus, Debye temperature as well as sound velocities of AlY alloy under pressure are also deeply discussed. - Graphical abstract: Pressure-induced phase transition of AlY alloy up to 250 GPa. - Highlights: • The diagram of AlY alloy was explored and four new stable phases were predicted. • B2 phase shows the largest ductility and elastic anisotropy among AlY alloys. • All AlY alloys exhibit ductile behavior except for AlDy phase under pressure. • All AlY alloys show strong isotropy in compressibility and anisotropy in shear.

  1. 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

  2. Two-phase flow boiling pressure drop in small channels

    International Nuclear Information System (INIS)

    Sardeshpande, Madhavi V.; Shastri, Parikshit; Ranade, Vivek V.

    2016-01-01

    Highlights: • Study of typical 19 mm steam generator tube has been undertaken in detail. • Study of two phase flow boiling pressure drop, flow instability and identification of flow regimes using pressure fluctuations is the main focus of present work. • Effect of heat and mass flux on pressure drop and void fraction was studied. • Flow regimes identified from pressure fluctuations data using FFT plots. • Homogeneous model predicted pressure drop well in agreement. - Abstract: Two-phase flow boiling in small channels finds a variety of applications in power and process industries. Heat transfer, boiling flow regimes, flow instabilities, pressure drop and dry out are some of the key issues related to two-phase flow boiling in channels. In this work, the focus is on pressure drop in two-phase flow boiling in tubes of 19 mm diameter. These tubes are typically used in steam generators. Relatively limited experimental database is available on 19 mm ID tube. Therefore, in the present work, the experimental set-up is designed for studying flow boiling in 19 mm ID tube in such a way that any of the different flow regimes occurring in a steam generator tube (from pre-heating of sub-cooled water to dry-out) can be investigated by varying inlet conditions. The reported results cover a reasonable range of heat and mass flux conditions such as 9–27 kW/m 2 and 2.9–5.9 kg/m 2 s respectively. In this paper, various existing correlations are assessed against experimental data for the pressure drop in a single, vertical channel during flow boiling of water at near-atmospheric pressure. A special feature of these experiments is that time-dependent pressures are measured at four locations along the channel. The steady-state pressure drop is estimated and the identification of boiling flow regimes is done with transient characteristics using time series analysis. Experimental data and corresponding results are compared with the reported correlations. The results will be

  3. Using a home blood pressure monitor: do accompanying instructional materials meet low literacy guidelines?

    Science.gov (United States)

    Wallace, Lorraine S; Keenum, Amy J

    2008-08-01

    To evaluate the readability and related features of English language Quick Reference Guides (QRGs) and User Manuals (UMs) accompanying home blood pressure monitors (HBPMs). We evaluated QRGs and UMs for 22 HBPMs [arm (n=12); wrist (n=10)]. Using established criteria, we evaluated reading grade level, language availability, dimensions, text point size, use of illustrations, layout/formatting characteristics, and emphasis of key points of English-language patient instructions accompanying HBPMs. Readability was calculated using McLaughlin's Simplified Measure of Gobbledygoop. Items from the Suitability of Materials Assessment and User-Friendliness Tool were used to assess various layout features. Simplified Measure of Gobbledygoop scores of both QRGs (mean+/-SD=9.1+/-0.8) and UMs (9.3+/-0.8) ranged from 8th to 10th grade. QRGs and UMs presented steps in chronological order, used active voice throughout, avoided use of specialty fonts, focused on need to know, and used realistic illustrations. Seven sets of instructions included all seven key points related to proper HPBM use, whereas three sets of instructions included less than or equal to three key points (mean=4.8+/-1.9). Although most QRGs and UMs met at least some recommended low-literacy formatting guidelines, all instructional materials should be developed and tested to meet the needs of the patient population at large. Key points related to proper HBPM use should not only be included within these instructions, but highlighted to emphasize their importance.

  4. 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.

  5. Raman spectroscopic study of calcite III to aragonite transformation under high pressure and high temperature

    Science.gov (United States)

    Liu, Chuanjiang; Zheng, Haifei; Wang, Duojun

    2017-10-01

    In our study, a series of Raman experiments on the phase transition of calcite at high pressure and high temperature were investigated using a hydrothermal diamond anvil cell and Raman spectroscopy technique. It was found that calcite I transformed to calcite II and calcite III at pressures of 1.62 and 2.12 GPa and room temperature. With increasing temperature, the phase transition of calcite III to aragonite occurred. Aragonite was retained upon slowly cooling of the system, indicating that the transition of calcite III to aragonite was irreversible. Based on the available data, the phase boundary between calcite III and aragonite was determined by the following relation: P(GPa) = 0.013 × T(°C) + 1.22 (100°C ≤ T ≤ 170°C). It showed that the transition pressure linearly rose with increasing temperature. A better understanding of the stability of calcite III and aragonite is of great importance to further explore the thermodynamic behavior of carbonates and carbon cycling in the mantle.

  6. Effective like- and unlike-pair interactions at high pressure and high temperature

    International Nuclear Information System (INIS)

    Ree, F.H.; van Thiel, M.

    1991-05-01

    We describe how information on effective interactions of chemical species involving C, O, and N atoms at high pressure and high temperature may be inferred from available shock wave data of NO and CO. Our approach uses a modern statistical mechanical theory and a detailed equation of state (EOS) model for the condensed phases of carbon

  7. High pressure changes of the castor oil viscosity by ultrasonic method

    International Nuclear Information System (INIS)

    Rostocki, A J; Siegoczynski, R M; Kielczynski, P; Szalewski, M

    2008-01-01

    The pressure change of viscosity of castor oil have been measured by ultrasonic method within the range of pressure up to 0.9 GPa. For the measurement, the authors have applied a new ultrasonic method based on Bleustein-Gulyaev (B-G) waves. For the lower pressures (up to 0.3 GPa) the results have been compared with earlier results obtained by falling body method, whereas for the higher pressure range results were compared with those obtained by the flow type viscometer. The measurements have shown: 1. Exponential rise of viscosity with pressure up to 0.4 GPa according to the Barus formula. 2. Extraordinary increment of viscosity at constant pressure during phase transition. 3. The decomposition of the high pressure phase during the decompression process have shown very large hysteresis of viscosity on pressure. 4. After the decompression process the viscosity lasts higher then a initial value for several hours

  8. Energetic materials under high pressures and temperatures: stability, polymorphism and decomposition of RDX

    International Nuclear Information System (INIS)

    Dreger, Z A

    2012-01-01

    A recent progress in understanding the response of energetic crystal of cyclotrimethylene trinitramine (RDX) to high pressures and temperatures is summarized. The optical spectroscopy and imaging studies under static compression and high temperatures provided new insight into phase diagram, polymorphism and decomposition mechanisms at pressures and temperatures relevant to those under shock compression. These results have been used to aid the understanding of processes under shock compression, including the shock-induced phase transition and identification of the crystal phase at decomposition. This work demonstrates that studies under static compression and high temperatures provide important complementary route for elucidating the physical and chemical processes in shocked energetic crystals.

  9. Anisotropic deformation of Zr–2.5Nb pressure tube material at high temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Fong, R.W.L., E-mail: fongr@aecl.ca [Fuel and Fuel Channel Safety Branch, Atomic Energy of Canada Limited, Chalk River Nuclear Laboratories, Chalk River, Ontario (Canada)

    2013-09-15

    Zr–2.5Nb alloy is used for the pressure tubes in CANDU® reactor fuel channels. In reactor, the pressure tube normally operates at 300 °C and experiences a primary coolant fluid internal pressure of approximately 10 MPa. Manufacturing and processing procedures generate an anisotropic state in the pressure tube which makes the tube stronger in the hoop (transverse) direction than in the axial (longitudinal) direction. This anisotropy condition is present for temperatures less than 500 °C. During postulated accident conditions where the material temperature could reach 1000 °C, it might be assumed that the high temperature and subsequent phase change would reduce the inherent anisotropy, and thus affect the deformation behaviour (ballooning) of the pressure tube. From constant-load, rapid-temperature-ramp, uniaxial deformation tests, the deformation rate in the longitudinal direction of the tube behaves differently than the deformation rate in the transverse direction of the tube. This anisotropic mechanical behaviour appears to persist at temperatures up to 1000 °C. This paper presents the results of high-temperature deformation tests using longitudinal and transverse specimens taken from as-received Zr–2.5Nb pressure tubes. It is shown that the anisotropic deformation behaviour observed at high temperatures is largely due to the stable crystallographic texture of the α-Zr phase constituent in the material that was previously observed by neutron diffraction measurements during heating at temperatures up to 1050 °C. The deformation behaviour is also influenced by the phase transformation occurring at high temperatures during heating. The effects of texture and phase transformation on the anisotropic deformation of as-received Zr–2.5Nb pressure tube material are discussed in the context of the tube ballooning behaviour. Because of the high temperatures in postulated accident scenarios, any irradiation damage will be annealed from the pressure tube material

  10. High pressure phase behaviour of the binary mixture for the 2-hydroxyethyl methacrylate, 2-hydroxypropyl acrylate, and 2-hydroxypropyl methacrylate in supercritical carbon dioxide

    International Nuclear Information System (INIS)

    Byun, Hun-Soo; Choi, Min-Yong

    2007-01-01

    Experimental data of high pressure phase behaviour for binary mixtures of {carbon dioxide + 2-hydroxyethyl methacrylate (HEMA)}, {carbon dioxide + 2-hydroxypropyl acrylate (HPA)}, and {carbon dioxide + 2-hydroxypropyl methacrylate (HPMA)} were determined using a static type with the variable-volume cell at temperatures from (313.2 to 393.2) K and pressures up to 27.10 MPa. Among these binary experimental data, the bubble-point data were correlated with the Peng-Robinson equation of state using a van der Waals one-fluid mixing rule containing two interaction parameters (k ij and η ij ). The (carbon dioxide + HEMA), (carbon dioxide + HPA), and (carbon dioxide + HPMA) systems exhibit type-I phase behaviour. At constant pressure, the solubility of HEMA, HPA, and HPMA for the (Carbon dioxide + HEMA), (carbon dioxide + HPA), and (carbon dioxide + HPMA) systems increases as the temperature increases

  11. Mechanically Induced Graphite-Nanodiamonds-Phase Transformations During High-Energy Ball Milling

    Science.gov (United States)

    El-Eskandarany, M. Sherif

    2017-05-01

    Due to their unusual mechanical, chemical, physical, optical, and biological properties, nearly spherical-like nanodiamonds have received much attention as desirable advanced nanomaterials for use in a wide spectrum of applications. Although, nanodiamonds can be successfully synthesized by several approaches, applications of high temperature and/or high pressure may restrict the real applications of such strategic nanomaterials. Distinct from the current preparation approaches used for nanodiamonds preparation, here we show a new process for preparing ultrafine nanodiamonds (3-5 nm) embedded in a homogeneous amorphous-carbon matrix. Our process started from high-energy ball milling of commercial graphite powders at ambient temperature under normal atmospheric helium gas pressure. The results have demonstrated graphite-single wall carbon nanotubes-amorphous-carbon-nanodiamonds phase transformations carried out through three subsequent stages of ball milling. Based on XRD and RAMAN analyses, the percentage of nanodiamond phase + C60 (crystalline phase) produced by ball milling was approximately 81%, while the amorphous phase amount was 19%. The pressure generated on the powder together the with temperature increase upon the ball-powder-ball collision is responsible for the phase transformations occurring in graphite powders.

  12. Picosecond ballistic imaging of diesel injection in high-temperature and high-pressure air

    Science.gov (United States)

    Duran, Sean P.; Porter, Jason M.; Parker, Terence E.

    2015-04-01

    The first successful demonstration of picosecond ballistic imaging using a 15-ps-pulse-duration laser in diesel sprays at temperature and pressure is reported. This technique uses an optical Kerr effect shutter constructed from a CS2 liquid cell and a 15-ps pulse at 532 nm. The optical shutter can be adjusted to produce effective imaging pulses between 7 and 16 ps. This technique is used to image the near-orifice region (first 3 mm) of diesel sprays from a high-pressure single-hole fuel injector. Ballistic imaging of dodecane and methyl oleate sprays injected into ambient air and diesel injection at preignition engine-like conditions are reported. Dodecane was injected into air heated to 600 °C and pressurized to 20 atm. The resulting images of the near-orifice region at these conditions reveal dramatic shedding of the liquid near the nozzle, an effect that has been predicted, but to our knowledge never before imaged. These shedding structures have an approximate spatial frequency of 10 mm-1 with lengths from 50 to 200 μm. Several parameters are explored including injection pressure, liquid fuel temperature, air temperature and pressure, and fuel type. Resulting trends are summarized with accompanying images.

  13. 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

  14. 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

  15. Theoretical studies of the pressure-induced phase transition and elastic properties of BeS

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Xu [College of Polymer Science and Engineering, Sichuan University, Chengdu 610065 (China); College of Chemical Engineering, Sichuan University, Chengdu 610065 (China); Yu, Yang, E-mail: yuyang@scu.edu.cn [Department of Logistics Management, Sichuan University, Chengdu 610065 (China); Ji, Junyi [College of Chemical Engineering, Sichuan University, Chengdu 610065 (China); Long, Jianping [College of Materials and Chemistry and Chemical Engineering, Chengdu University of Technology, Chengdu 610059 (China); Chen, Jianjun; Liu, Daijun [College of Chemical Engineering, Sichuan University, Chengdu 610065 (China)

    2015-02-25

    Highlights: • Transition pressure from B3 to B8 of BeS is 58.86 GPa. • Elastic properties of BeS under pressure are predicted for the first time. • Elastic moduli of BeS increase monotonically with increasing pressure. • Elastic anisotropy of BeS has been investigated. - Abstract: First-principles calculations were performed to investigate the structural, electronic and elastic properties of BeS in both B3 and B8 structures. The structural phase transition from B3 to B8 occurs at 58.86 GPa with a volume decrease of 10.74%. The results of the electronic band structure show that the energy gap is indirect for B3 and B8 phases. The pressure dependence of the direct and indirect band gaps for BeS has been investigated. Especially, the elastic constants of B8 BeS under high pressure have been studied for the first time. The mechanical stability of the two phases has been discussed based on the pressure dependence of the elastic constants. In addition, the pressure dependence of bulk modulus, shear modulus, Young’s modulus, elastic wave velocities and brittle–ductile behavior of BeS are all successfully obtained. Finally, the elastic anisotropy has been investigated by using two different methods.

  16. Recognition and measurement gas-liquid two-phase flow in a vertical concentric annulus at high pressures

    Science.gov (United States)

    Li, Hao; Sun, Baojiang; Guo, Yanli; Gao, Yonghai; Zhao, Xinxin

    2018-02-01

    The air-water flow characteristics under pressure in the range of 1-6 MPa in a vertical annulus were evaluated in this report. Time-resolved bubble rising velocity and void fraction were also measured using an electrical void fraction meter. The results showed that the pressure has remarkable effect on the density, bubble size and rise velocity of the gas. Four flow patterns (bubble, cap-bubble, cap-slug, and churn) were also observed instead of Taylor bubble at high pressure. Additionally, the transition process from bubble to cap-bubble was investigated at atmospheric and high pressures, respectively. The results revealed that the flow regime transition criteria for atmospheric pressure do not work at high pressure, hence a new flow regime transition model for annular flow channel geometry was developed to predict the flow regime transition, which thereafter exhibited high accuracy at high pressure condition.

  17. Vapor-Liquid Phase Equilibria for Carbon Dioxide-I- Isopentanol Binary System at Elevated Pressure%Vapor-Liquid Phase Equilibria for Carbon Dioxide-I- Isopentanol Binary System at Elevated Pressure

    Institute of Scientific and Technical Information of China (English)

    王琳; 曹丰璞; 刘珊珊; 杨浩

    2011-01-01

    High-pressure vapor-liquid phase equilibrium data for carbon dioxide+ isopentanol were measured at tempera- tures of 313.2, 323.1, 333.5 and 343.4 K in the pressure range of 4.64 to 12.71 MPa in a variable-volume high-pressure visual cell. The experimental data were well correlated with Peng-Robinson equation of state (PR-EOS) together with van der Waals-2 two-parameter mixing rule, and the binary interaction parameters were obtained. Henry coefficients and partial molar volumes of CO2 at infinite dilution were estimated based on Krichevsky-Kasarnovsky equation, and Henry coefficients increase with increasing temperature, however, partial molar volumes of CO2 at infinite dilution are negative and the magnitudes decrease with temperature.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-01-13

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

  19. Pressure-induced magnetic collapse and metallization of TlF e1.6S e2

    Science.gov (United States)

    Naumov, P. G.; Filsinger, K.; Shylin, S. I.; Barkalov, O. I.; Ksenofontov, V.; Qi, Y.; Palasyuk, T.; Schnelle, W.; Medvedev, S. A.; Greenblatt, M.; Felser, C.

    2017-08-01

    The crystal structure, magnetic ordering, and electrical resistivity of TlF e1.6S e2 were studied at high pressures. Below ˜7 GPa , TlF e1.6S e2 is an antiferromagnetically ordered semiconductor with a ThC r2S i2 -type structure. The insulator-to-metal transformation observed at a pressure of ˜7 GPa is accompanied by a loss of magnetic ordering and an isostructural phase transition. In the pressure range ˜7.5 -11 GPa a remarkable downturn in resistivity, which resembles a superconducting transition, is observed below 15 K. We discuss this feature as the possible onset of superconductivity originating from a phase separation in a small fraction of the sample in the vicinity of the magnetic transition.

  20. Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Behler, Joerg [Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Lugano (Switzerland); Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum, 44780 Bochum (Germany); Martonak, Roman [Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Lugano (Switzerland); Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynska dolina F2, 84248 Bratislava (Slovakia); Donadio, Davide [Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Lugano (Switzerland); Department of Chemistry, UC Davis, One Shields Ave., Davis, CA 95616 (United States); Parrinello, Michele [Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, Lugano (Switzerland)

    2008-12-15

    We present a combination of the metadynamics method for the investigation of pressure-induced phase transitions in solids with a neural network representation of high-dimensional density-functional theory (DFT) potential-energy surfaces. In a recent illustration of the method for the complex high-pressure phase diagram of silicon[Behler et al., Phys. Rev. Lett. 100, 185501 (2008)] we have shown that the full sequence of phases can be reconstructed by a series of subsequent simulations. In the present paper we give a detailed account of the underlying methodology and discuss the scope and limitations of the approach, which promises to be a valuable tool for the investigation of a variety of inorganic materials. The method is several orders of magnitude faster than a direct coupling of metadynamics with electronic structure calculations, while the accuracy is essentially maintained, thus providing access to extended simulations of large systems. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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

    International Nuclear Information System (INIS)

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

    2011-01-01

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

  2. X-ray diffraction study of WO{sub 3} at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Bouvier, P. [ESRF, Grenoble (France); Laboratoire d' Electrochimie et de Physico-Chimie des Materiaux et des Interfaces UMR 5631 CNRS-INPG, St. Martin d' Heres (France); Crichton, W.A. [ESRF, Grenoble (France); Boulova, M. [Laboratoire d' Electrochimie et de Physico-Chimie des Materiaux et des Interfaces UMR 5631 CNRS-INPG, St. Martin d' Heres (France); Chemistry Department, Moscow State University, Moscow (Russian Federation); Lucazeau, G. [Laboratoire d' Electrochimie et de Physico-Chimie des Materiaux et des Interfaces UMR 5631 CNRS-INPG, St. Martin d' Heres (France)

    2002-07-08

    The high-pressure behaviour of microcrystalline tungsten oxide (WO{sub 3}) has been investigated with angle-dispersive synchrotron x-ray powder diffraction in a diamond anvil cell up to 40 GPa at room temperature. Up to 21 GPa, the pressure dependence of the volume of the monoclinic high-pressure (P2{sub 1}/c) phase is described by a third-order Birch-Murnaghan equation of state with parameters V{sub 0}=210.9(7)A{sup 3}, K{sub T}=27(2)GP a and K'=9.4(5). At 24 GPa, a first-order phase transition occurs with an approximate {delta} V of 7.4% to a monoclinic P2{sub 1}/a unit cell with a=6.1669(8)A, b=4.5758(6)A, c=5.3159(6)A, {beta}=101.440(9) deg. A second transition is observed at pressures higher than 31 GPa with an approximate {delta} V of 12% to a phase described by a third monoclinic unit cell, with a=10.3633(22)A, b=3.9065(8)A, c=9.3459(18)A and {beta}=98.539(14) deg. (author)

  3. 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.

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

    Science.gov (United States)

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

    2016-05-01

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

  5. High-resolution ultrahigh-pressure long column reversed-phase liquid chromatography for top-down proteomics

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Yufeng; Tolic, Nikola; Piehowski, Paul D.; Shukla, Anil K.; Kim, Sangtae; Zhao, Rui; Qu, Yi; Robinson, E. W.; Smith, Richard D.; Pasa-Tolic, Ljiljana

    2017-05-01

    We report development of an approach providing high-resolution RPLC of proteins and its utility for mass spectrometry-based top-down proteomics. A chromatographic peak capacity of ~450 was achieved for proteins and large polypeptides having MWs up to 43 kDa in the context of proteomics applications. RPLC column lengths from 20 to 200 cm, particle sizes from 1.5 to 5 m, bonding alkyl chains from C1 to C2, C4, C8, and C18, and particle surface structures that spanned porous, superficially porous (porous shell, core-shell), and nonporous were investigated at pressures up to14K psi. Column length was found as the most important factor for >20 kDa proteins in gradient RPLC, and shortening column length degraded RPLC resolution and sensitivity regardless of the size and surface structure of the packing particles used. The alkyl chains bonded to the silica particle surface significantly affected the RPLC recovery and efficiency, and short alkyl C1-C4 phases provided higher sensitivity and resolution than C8 and C18 phases. Long gradient separations (e.g., >10 hours) with long columns (e.g., 100 cm) were particularly effective in conjunction with use of high accuracy mass spectrometers (e.g., the Orbitrap Elite) for top-down proteomics with improved proteoform coverage by allowing multiple HCD, CID, and ETD dissociation modes. It was also found that HCD produced small fragments useful for proteoform identification, while low energy CID and ETD often complemented HCD by providing large fragments.

  6. Pressure-induced phase transitions of multiferroic BiFeO3

    OpenAIRE

    XiaoLi, Zhang; Ye, Wu; Qian, Zhang; JunCai, Dong; Xiang, Wu; Jing, Liu; ZiYu, Wu; DongLiang, Chen

    2013-01-01

    Pressure-induced phase transitions of multiferroic BiFeO3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral (R3c) phase of BiFeO3 first transforms to monoclinic (C2/m) phase at 7 GPa, then to orthorhombic (Pnma) phase at 11 GPa, which is consistent with recent theoretical ab initio calculation. However, we observe another peak at 2{\\theta}=7{\\deg} in the pressure ...

  7. 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.)

  8. PuBr3-type as high pressure modification of rare earth trihalides LnX3 (X = Cl, Br, I)

    International Nuclear Information System (INIS)

    Beck, H.P.; Gladrow, E.

    1983-01-01

    High pressure experiments in a belt-type apparatus were performed on rare earth trichlorides, -bromides and -iodides. The results underline the importance of the PuBr 3 -type arrangement. The range of existence of this structure type is considerably increased under pressure. X-ray high temperature investigations at ambient pressure on the quenched high pressure phases show a marked correlation between the transformation pressures, which rise with smaller cations, and the temperatures at which the high pressure phases are reconverted to the thermodynamically stable ones. (author)

  9. 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

  10. Structural, magnetic and superconducting phase transitions in CaFe2As2 under ambient and applied pressure

    International Nuclear Information System (INIS)

    Canfield, P.C.; Bud'ko, S.L.; Ni, N.; Kreyssig, A.; Goldman, A.I.; McQueeney, R.J.; Torikachvili, M.S.; Argyriou, D.N.; Luke, G.; Yu, W.

    2009-01-01

    At ambient pressure CaFe 2 As 2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low-temperature orthorhombic/antiferromagnetic phase upon cooling through T ∼ 170 K. With the application of pressure this phase transition is rapidly suppressed and by ∼0.35 GPa it is replaced by a first order phase transition to a low-temperature collapsed tetragonal, non-magnetic phase. Further application of pressure leads to an increase of the tetragonal to collapsed tetragonal phase transition temperature, with it crossing room temperature by ∼1.7 GPa. Given the exceptionally large and anisotropic change in unit cell dimensions associated with the collapsed tetragonal phase, the state of the pressure medium (liquid or solid) at the transition temperature has profound effects on the low-temperature state of the sample. For He-gas cells the pressure is as close to hydrostatic as possible and the transitions are sharp and the sample appears to be single phase at low temperatures. For liquid media cells at temperatures below media freezing, the CaFe 2 As 2 transforms when it is encased by a frozen media and enters into a low-temperature multi-crystallographic-phase state, leading to what appears to be a strain stabilized superconducting state at low temperatures.

  11. Pressure Drop Correlations of Single-Phase and Two-Phase Flow in Rolling Tubes

    International Nuclear Information System (INIS)

    Xia-xin Cao; Chang-qi Yan; Pu-zhen Gao; Zhong-ning Sun

    2006-01-01

    A series of experimental studies of frictional pressure drop for single phase and two-phase bubble flow in smooth rolling tubes were carried out. The tube inside diameters were 15 mm, 25 mm and 34.5 mm respectively, the rolling angles of tubes could be set as 10 deg. and 20 deg., and the rolling periods could be set as 5 s, 10 s and 15 s. Combining with the analysis of single-phase water motion, it was found that the traditional correlations for calculating single-phase frictional coefficient were not suitable for the rolling condition. Based on the experimental data, a new correlation for calculating single-phase frictional coefficient under rolling condition was presented, and the calculations not only agreed well with the experimental data, but also could display the periodically dynamic characteristics of frictional coefficients. Applying the new correlation to homogeneous flow model, two-phase frictional pressure drop of bubble flow in rolling tubes could be calculated, the results showed that the relative error between calculation and experimental data was less than ± 25%. (authors)

  12. Hypertension (High Blood Pressure)

    Science.gov (United States)

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

  13. High-pressure vapor-liquid equilibrium data for CO2-orange peel oil

    Directory of Open Access Journals (Sweden)

    G.R. Stuart

    2000-06-01

    Full Text Available Recently, there has been a growing interest in fractionating orange peel oil by the use of supercritical carbon dioxide (SCCO2. However, progress in this area has been hindered by the lack of more comprehensive work concerning the phase equilibrium behavior of the SCCO2-orange peel oil system. In this context, the aim of this work is to provide new phase equilibrium data for this system over a wide range of temperatures and pressures, permitting the construction of coexistence PT-xy curves as well as the P-T diagram. The experiments were performed in a high-pressure variable-volume view cell in the temperature range of 50-70ºC from 70 to 135 atm and in the CO2 mass fraction composition range of 0.35-0.98. Based on the experimental phase equilibrium results, appropriate operating conditions can be set for high-pressure fractionation purposes.

  14. Molecular Dynamics Simulations of Liquid Phosphorus at High Temperature and Pressure

    International Nuclear Information System (INIS)

    Wu Yanning; Zhao Gang; Liu Changsong; Zhu Zhengang

    2008-01-01

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

  15. Evidence for plasma phase transition in high pressure hydrogen from ab-initio simulations

    Energy Technology Data Exchange (ETDEWEB)

    Morales, M; Pierleoni, C; Schwegler, E; Ceperley, D

    2010-02-08

    We have performed a detailed study of molecular dissociation in liquid hydrogen using both Born-Oppenheimer molecular dynamics with Density Functional Theory and Coupled Electron-Ion Monte Carlo simulations. We observe a range of densities where (dP/d{rho}){sub T} = 0 that coincides with sharp discontinuities in the electronic conductivity, which is clear evidence of the plasma phase transition for temperatures 600K {le} T {le} 1500K. Both levels of theory exhibit the transition, although Quantum Monte Carlo predicts higher transition pressures. Based on the temperature dependence of the discontinuity in the electronic conductivity, we estimate the critical point of the transition at temperatures slightly below 2000 K. We examine the influence of proton zero point motion by using Path Integral Molecular Dynamics with Density Functional Theory; the main effect is to shift the transition to lower pressures. Furthermore, we calculate the melting curve of molecular hydrogen up to pressures of 200 GPa, finding a reentrant melting line in good agreement with previous calculations. The melting line crosses the metalization line at 700 K and 220 GPa using density functional energetics and at 550 K and 290 GPa using Quantum Monte Carlo energetics.

  16. Measurement of pressure fluctuation in gas-liquid two-phase vortex street

    International Nuclear Information System (INIS)

    Sun Zhiqiang; Sang Wenhui; Zhang Hongjian

    2009-01-01

    The pressure fluctuation in the wake is an important parameter to characterize the shedding process of gas-liquid two-phase Karman vortex street. This paper investigated such pressure fluctuations in a horizontal pipe using air and water as the tested fluid media. The dynamic signal representing the pressure fluctuation was acquired by the duct-wall differential pressure method. Results show that in the wake of the gas-liquid two-phase Karman vortex street, the frequency of the pressure fluctuation is linear with the Reynolds number when the volume void fraction is within the range of 18%. Moreover, the mean amplitude of the pressure fluctuation decreases with the volume void fraction, and the mean amplitude is larger at higher water flowrates under the same volume void fraction. These findings contribute to an in-depth understanding of the gas-liquid two-phase Karman vortex street.

  17. A total pressure-saturation formulation of two-phase flow incorporating dynamic effects in the capillary-pressure-saturation relationship

    Energy Technology Data Exchange (ETDEWEB)

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

    2002-07-01

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

  18. Finite element simulation of pressure-loaded phase-field fractures

    NARCIS (Netherlands)

    Singh, N.; Verhoosel, C.V.; van Brummelen, E.H.

    2018-01-01

    A non-standard aspect of phase-field fracture formulations for pressurized cracks is the application of the pressure loading, due to the fact that a direct notion of the fracture surfaces is absent. In this work we study the possibility to apply the pressure loading through a traction boundary

  19. High-pressure metallization of FeO and implications for the earth's core

    Science.gov (United States)

    Knittle, Elise; Jeanloz, Raymond

    1986-01-01

    The phase diagram of FeO has been experimentally determined to pressures of 155 GPa and temperatures of 4000 K using shock-wave and diamond-cell techniques. A metallic phase of FeO is observed at pressures greater than 70 GPa and temperatures exceeding 1000 K. The metallization of FeO at high pressures implies that oxygen can be present as the light alloying element of the earth's outer core, in accord with the geochemical predictions of Ringwood (1977 and 1979). The high pressures necessary for this metallization suggest that the core has acquired its composition well after the initial stages of the earth's accretion. Direct experimental observations at elevated pressures and temperatures indicate that core-forming alloy can react chemically with oxides such as those forming the mantle. The core and mantle may never have reached complete chemical equilibrium, however. If this is the case, the core-mantle boundary is likely to be a zone of active chemical reactions.

  20. B1-B2 phase transition mechanism and pathway of PbS under pressure

    Science.gov (United States)

    Adeleke, Adebayo A.; Yao, Yansun

    2018-03-01

    Experimental studies at finite Pressure-Temperature (P-T) conditions and a theoretical study at 0 K of the phase transition in lead sulphide (PbS) have been inconclusive. Many studies that have been done to understand structural transformation in PbS can broadly be classified into two main ideological streams—one with Pnma and another with Cmcm orthorhombic intermediate phase. To foster better understanding of this phenomenon, we present the result of the first-principles study of phase transition in PbS at finite temperature. We employed the particle swarm-intelligence optimization algorithm for the 0 K structure search and first-principles metadynamics simulations to study the phase transition pathway of PbS from the ambient pressure, 0 K Fm-3m structure to the high-pressure Pm-3m phase under experimentally achievable P-T conditions. Significantly, our calculation shows that both streams are achievable under specific P-T conditions. We further uncover new tetragonal and monoclinic structures of PbS with space group P21/c and I41/amd, respectively. We propose the P21/c and I41/amd as a precursor phase to the Pnma and Cmcm phases, respectively. We investigated the stability of the new structures and found them to be dynamically stable at their stability pressure range. Electronic structure calculations reveal that both P21/c and I41/amd phases are semiconducting with direct and indirect bandgap energies of 0.69(5) eV and 0.97(3) eV, respectively. In general, both P21/c and I41/amd phases were found to be energetically competitive with their respective orthorhombic successors.

  1. Fiber-Optic Etalon Pressure Sensor System with High Thermal and Mechanical Stabilities, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric pressure sensing in particular is of critical importance to any attemp of Mars landing. Pressure sensing has traditionally always drawn high interest...

  2. The Working Principle and Use of High Pressures in the Food Industry

    OpenAIRE

    Karlović, S.; Brnčić, M.; Ježek, D.; Tripalo, B.; Bosiljkov, T.

    2010-01-01

    High pressure in the food industry, as a new non-thermal method, is applied in many phases of food processing. This new non-thermal technology was developed in the 1990s. The main advantages of high-pressure processing are in the short time of processing which is between a few seconds and 30 minutes. Processing of solid or liquid food products with or without packaginghappens in the temperature interval 5 – 90 °C, and pressures 50 – 1000 MPa. The driving pressure is distributed uniformly thro...

  3. Structural phase stability of ThSb and ThAs under pressure

    International Nuclear Information System (INIS)

    Venkatasubramaniam, K.; Rajagopalan, M.; Palanivel, B.; Kalpana, G.

    1997-01-01

    The high-pressure behaviour of thorium monopnictides is of considerable interest as these systems exhibit structural phase transitions under pressure. At ambient conditions these compounds crystallize in the NaCl-type(B1) structure. Experiments show that with the application of pressure these compounds transform to the CsCl-type (B2) structure. ThSb and ThAs are found to exhibit B1-B2 transition in the pressure range between 9-12 GPa and 1826 GPa respectively. In this work, we present the electronic and high-pressure behaviour of ThAs and ThSb performed using the tight-binding linear muffin-tin orbital method. The total energies within the atomic sphere approximation were calculated as a function of volume for both the B1 and B2 structures. The total energy calculations reveal that both ThSb and ThAs are stable in the B1 structure at ambient conditions and undergo structural transition to the B2 structure at pressures 78 and 240 kbar respectively, which are in good agreement with the experimental values. The calculated values of equilibrium lattice parameter and the transition pressure are found to be in good agreement with the experimental results. (author)

  4. X-ray diffraction study on pressure-induced phase transformations and the equation of state of ZnGa{sub 2}Te{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Errandonea, D., E-mail: daniel.errandonea@uv.es [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 Valencia (Spain); Kumar, R. S. [High Pressure Science and Engineering Center, Department of Physics and Astronomy, University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154-4002 (United States); Gomis, O. [Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Manjón, F. J. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Ursaki, V. V.; Tiginyanu, I. M. [Institute of Applied Physics, Academy of Sciences of Moldova, 2028 Chisinau (Moldova, Republic of)

    2013-12-21

    We report on high-pressure x-ray diffraction measurements up to 19.8 GPa in zinc digallium telluride (ZnGa{sub 2}Te{sub 4}) at room temperature. An irreversible structural phase transition takes place at pressures above 12.1 GPa and upon decompression a third polymorph of ZnGa{sub 2}Te{sub 4} was recovered as a metastable phase at pressures below 2.9 GPa. Rietveld refinements were carried out for the three detected polymorphs, being their possible crystal structures reported. The axial compressibilities for the low-pressure phase of ZnGa{sub 2}Te{sub 4} have been determined as well as the equation of state of the low- and high-pressure phases. The reported results are compared with those available in the literature for related compounds. Pressure-induced coordination changes and transition mechanisms are also discussed.

  5. Single and two-phase flow pressure drop for CANFLEX bundle

    Energy Technology Data Exchange (ETDEWEB)

    Park, Joo Hwan; Jun, Ji Su; Suk, Ho Chun [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of); Dimmick, G R; Bullock, D E [Atomic Energy of Canada Limited, Ontario (Canada)

    1999-12-31

    Friction factor and two-phase flow frictional multiplier for a CANFLEX bundle are newly developed and presented in this paper. CANFLEX as a 43-element fuel bundle has been developed jointly by AECL/KAERI to provide greater operational flexibility for CANDU reactor operators and designers. Friction factor and two-phase flow frictional multiplier have been developed by using the experimental data of pressure drops obtained from two series of Freon-134a (R-134a) CHF tests with a string of simulated CANFLEX bundles in a single phase and a two-phase flow conditions. The friction factor for a CANFLEX bundle is found to be about 20% higher than that of Blasius for a smooth circular pipe. The pressure drop predicted by using the new correlations of friction factor and two-phase frictional multiplier are well agreed with the experimental pressure drop data of CANFLEX bundle within {+-} 5% error. 11 refs., 5 figs. (Author)

  6. Single and two-phase flow pressure drop for CANFLEX bundle

    Energy Technology Data Exchange (ETDEWEB)

    Park, Joo Hwan; Jun, Ji Su; Suk, Ho Chun [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of); Dimmick, G. R.; Bullock, D. E. [Atomic Energy of Canada Limited, Ontario (Canada)

    1998-12-31

    Friction factor and two-phase flow frictional multiplier for a CANFLEX bundle are newly developed and presented in this paper. CANFLEX as a 43-element fuel bundle has been developed jointly by AECL/KAERI to provide greater operational flexibility for CANDU reactor operators and designers. Friction factor and two-phase flow frictional multiplier have been developed by using the experimental data of pressure drops obtained from two series of Freon-134a (R-134a) CHF tests with a string of simulated CANFLEX bundles in a single phase and a two-phase flow conditions. The friction factor for a CANFLEX bundle is found to be about 20% higher than that of Blasius for a smooth circular pipe. The pressure drop predicted by using the new correlations of friction factor and two-phase frictional multiplier are well agreed with the experimental pressure drop data of CANFLEX bundle within {+-} 5% error. 11 refs., 5 figs. (Author)

  7. Post-perovskite transitions in CaB4+O3 at high pressure

    International Nuclear Information System (INIS)

    Akaogi, M; Shirako, Y; Kojitani, H; Takamori, S; Yamaura, K; Takayama-Muromachi, E

    2010-01-01

    High-pressure phase transitions in CaRhO 3 were examined using a multianvil apparatus up to 27 GPa and 1930 o C. CaRhO 3 perovskite transforms to post-perovskite via a monoclinic intermediate phase with increasing pressure. Volume changes for the transitions of perovskite - intermediate phase and of intermediate phase - post-perovskite are -1.1 and -0.7 %, respectively. CaRhO 3 post-perovskite is the fourth quenchable post-perovskite oxide found so far. By high-temperature calorimetric experiments, enthalpy of the perovskite - post-perovskite transition in CaRuO 3 was measured as 15.2±3.3 kJ/mol. Combining the datum with those of CaIrO 3 , it is shown that CaIrO 3 perovskite is energetically less stable than CaRuO 3 perovskite. This is consistent with the fact that orthorhombic distortion of CaIrO 3 perovskite is larger than CaRuO 3 , as indicated with the tilt-angle of octahedral framework of perovskite structure. The transition pressure from perovskite to post-perovskite in CaBO 3 (B = Ru, Rh, Ir) increases almost linearly with decreasing the tilt-angle, suggesting that the perovskite - post-perovskite transition may result from instability of the perovskite structure with pressure.

  8. Vapor-liquid Phase Equilibria for CO2+Tertpentanol Binary System at Elevated Pressures

    Institute of Scientific and Technical Information of China (English)

    WANG Lin; LUO Jian-cheng; YANG Hao; CHEN Kai-xun

    2011-01-01

    Vapor-liquid phase equilibrium data of tertpentanol in carbon dioxide were measured at temperatures of 313.4,323.4,333.5 and 343.5 K and in the pressure range of 4.56-11.44 MPa.The phase equilibium apparatus used in the work was a variable-volume high-pressure cell.The experimental data were reasonably correlated with Peng-Robinson equation of state(PR-EOS) together with van der Waals-2 two-parameter mixing rules.Henry's Law constants and partial molar volumes of CO2 at infinite dilution were estimated with Krichevsky-Kasarnovsky equation,and Henry's Law constants increase with increasing temperature,however,partial molar volumes of CO2 at infinite dilution are negative whose magnitudes decrease with temperature.Partial molar volumes of CO2 and tertpentanol in liquid phase at equilibrium were calculated.

  9. Refrigeration. Two-Phase Flow. Flow Regimes and Pressure Drop

    DEFF Research Database (Denmark)

    Knudsen, Hans-Jørgen Høgaard

    2002-01-01

    The note gives the basic definitions used in two-phase flow. Flow regimes and flow regimes map are introduced. The different contributions to the pressure drop are stated together with an imperical correlation from the litterature.......The note gives the basic definitions used in two-phase flow. Flow regimes and flow regimes map are introduced. The different contributions to the pressure drop are stated together with an imperical correlation from the litterature....

  10. Quasi-dynamic pressure and temperature initiated βδ solid phase transitions in HMX

    Science.gov (United States)

    Zaug, Joseph M.; Farber, Daniel L.; Craig, Ian M.; Blosch, Laura L.; Shuh, David K.; Hansen, Donald W.; Aracne-Ruddle, Chantel M.

    2000-04-01

    The phase transformation of β-HMX (>0.5% RDX) to δ phase has been studied for over twenty years and more recently with an high-contrast optical second harmonic generation technique. Shock studies of the plastic binder composites of HMX have indicated that the transition is perhaps irreversible, a result that concurs with the static pressure results published by F. Goetz et al. [1] in 1978. However, the stability field favors the β polymorph over δ as pressure is increased (up to 5.4 GPa) along any thermodynamically reasonable isotherm. In this experiment, strict control of pressure and temperature is maintained while x-ray and optical diagnostics are applied to monitor the conformational dynamics of HMX. Unlike the temperature induced β→δ transition, the pressure induced is heterogeneous in nature. The 1 bar 25 °C δ→β transition is not immediate, occuring over tens of hours. Transition points and kinetics are path dependent and consequently this paper describes our work in progress.

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

    Directory of Open Access Journals (Sweden)

    Christopher H. Woodall

    2016-09-01

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

  12. High pressure-temperature polymorphism of 1,1-diamino-2,2-dinitroethylene

    Science.gov (United States)

    Bishop, M. M.; Chellappa, R. S.; Liu, Z.; Preston, D. N.; Sandstrom, M. M.; Dattelbaum, D. M.; Vohra, Y. K.; Velisavljevic, N.

    2014-05-01

    1,1-diamino-2,2-dinitroethylene (FOX-7) is a low sensitivity energetic material with performance comparable to commonly used secondary explosives such as RDX and HMX. At ambient pressure, FOX-7 exhibits complex polymorphism with at least three structurally distinct phases (α, β, and γ). In this study, we have investigated the high pressure-temperature stability of FOX-7 polymorphs using synchrotron mid-infrared (MIR) spectroscopy. At ambient pressure, our MIR spectra and corresponding differential scanning calorimetry (DSC) measurements confirmed the known α → β (~110 °C) and α → β (~160 °C) structural phase transitions; as well as, indicated an additional transition γ → (~210 °C), with the δ phase being stable up to ~251 °C prior to decomposition. In situ MIR spectra obtained during isobaric heating at 0.9 GPa, revealed a potential α → β transition that could occur as early as 180 °C, while β → β+δ phase transition shifted to ~300 °C with suppression of γ phase. Decomposition was observed slightly above 325 °C at 0.9 GPa.

  13. 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)

  14. High-yield acetonitrile | water triple phase boundary electrolysis at platinised Teflon electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Watkins, John D.; MacDonald, Stuart M.; Fordred, Paul S.; Bull, Steven D. [Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom); Gu, Yunfeng; Yunus, Kamran; Fisher, Adrian C. [Department of Chemical Engineering, University of Cambridge, New Museums Site, Pembroke Street, Cambridge CB2 3RA (United Kingdom); Bulman-Page, Philip C. [School of Chemistry, University of East Anglia, Norwich, Norfolk NR4 7TJ (United Kingdom); Marken, Frank [Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom)], E-mail: f.marken@bath.ac.uk

    2009-11-30

    A dynamic acetonitrile | aqueous electrolyte phase boundary in contact with platinised Teflon working electrodes is investigated. High concentrations of salt in the aqueous phase (2 M NaCl and 0.1 M NaClO{sub 4}) ensure immiscibility and the polar nature of acetonitrile aids the formation of a well-behaved triple phase boundary reaction zone. The one-electron oxidation of tert-butylferrocene in the organic phase without intentionally added electrolyte is studied. The limiting current for the flowing triple phase boundary process is shown to be essentially volume flow rate independent. The process is accompanied by the transfer of perchlorate from the aqueous into the organic phase and the flux of anions is shown to be approximately constant along the dynamic acetonitrile | aqueous electrolyte | platinum line interface. A high rate of conversion (close to 100%) is achieved at slow volume flow rates and at longer platinum electrodes.

  15. 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.

  16. Synthesis and high (pressure, temperature) stability of ZnTiO3 polymorphs studied by Raman spectroscopy

    Science.gov (United States)

    Bernert, T.; Ruiz-Fuertes, J.; Bayarjargal, L.; Winkler, B.

    2015-05-01

    The phase-purity of ilmenite-type ZnTiO3 prepared by the ceramic method was investigated in dependence of the conditions during ball milling. The previously proposed addition of 2 ml ethanol to the starting materials led to a significant contamination of the product phase after a subsequent sintering process at 1073 K. However, by omitting ethanol this synthesis route led to a phase-pure sample of ZnTiO3 as confirmed by X-ray powder diffraction and Raman spectroscopy. High-temperature high-pressure experiments gave an ilmenite-type to perovskite-type phase boundary with a slope of dT/dP∼-135 K GPa-1 crossing ambient temperature conditions at ∼ 24 GPa in good agreement with previous calculations. Room-temperature high-pressure Raman spectroscopy experiments have shown the stability of the ilmenite-type phase up to a pressure of at least 38.5 GPa, the highest pressure applied in this study, indicating the presence of a kinetic barrier in this phase transition. The synthesis of ferroelectric LiNbO3-type ZnTiO3 was confirmed by second harmonic generation.

  17. Experimental in situ investigations of turbulence under high pressure.

    Science.gov (United States)

    Song, Kwonyul; Al-Salaymeh, Ahmed; Jovanovic, Jovan; Rauh, Cornelia; Delgado, Antonio

    2010-02-01

    In tube injection systems applied in high-pressure processing of packed biomaterials and foods, the pressure-transmitting medium is injected into the vessel to increase the pressure up to 1000 MPa, generating a submerged liquid-free jet. The presence of a turbulent-free jet during the pressurization phase and its positive influence on the homogeneity of the product treatment has already been examined by computational fluid dynamics investigations. However, no experimental data have supported the existence and properties of turbulent flow under high-pressure (HP) conditions up to 400 MPa. This contribution presents the development of two experimental setups: HP-laser Doppler anemometry and HP-hot wire anemometry. For the first time the time-averaged velocity profiles of a free jet during pressurization up to 300 MPa at different Reynolds numbers (Re) have been obtained. In this article, the dependence of the velocity profiles on the Re is discussed in detail. Moreover, the relaminarization phenomenon of the turbulent pipe flow most likely caused by the compressibility effects and viscosity changes of the pressure-transmitting medium is examined.

  18. Non-invasive assessment of pulsatile intracranial pressure with phase-contrast magnetic resonance imaging.

    Directory of Open Access Journals (Sweden)

    Geir Ringstad

    Full Text Available Invasive monitoring of pulsatile intracranial pressure can accurately predict shunt response in patients with idiopathic normal pressure hydrocephalus, but may potentially cause complications such as bleeding and infection. We tested how a proposed surrogate parameter for pulsatile intracranial pressure, the phase-contrast magnetic resonance imaging derived pulse pressure gradient, compared with its invasive counterpart. In 22 patients with suspected idiopathic normal pressure hydrocephalus, preceding invasive intracranial pressure monitoring, and any surgical shunt procedure, we calculated the pulse pressure gradient from phase-contrast magnetic resonance imaging derived cerebrospinal fluid flow velocities obtained at the upper cervical spinal canal using a simplified Navier-Stokes equation. Repeated measurements of the pulse pressure gradient were also undertaken in four healthy controls. Of 17 shunted patients, 16 responded, indicating high proportion of "true" normal pressure hydrocephalus in the patient cohort. However, there was no correlation between the magnetic resonance imaging derived pulse pressure gradient and pulsatile intracranial pressure (R = -.18, P = .43. Pulse pressure gradients were also similar in patients and healthy controls (P = .26, and did not differ between individuals with pulsatile intracranial pressure above or below established thresholds for shunt treatment (P = .97. Assessment of pulse pressure gradient at level C2 was therefore not found feasible to replace invasive monitoring of pulsatile intracranial pressure in selection of patients with idiopathic normal pressure hydrocephalus for surgical shunting. Unlike invasive, overnight monitoring, the pulse pressure gradient from magnetic resonance imaging comprises short-term pressure fluctuations only. Moreover, complexity of cervical cerebrospinal fluid flow and -pulsatility at the upper cervical spinal canal may render the pulse pressure gradient a poor surrogate

  19. Validation of two-phase CFD models for propellant tank self-pressurization: Crossing fluid types, scales, and gravity levels

    Science.gov (United States)

    Kassemi, Mohammad; Kartuzova, Olga; Hylton, Sonya

    2018-01-01

    This paper examines our computational ability to capture the transport and phase change phenomena that govern cryogenic storage tank pressurization and underscores our strengths and weaknesses in this area in terms of three computational-experimental validation case studies. In the first study, 1g pressurization of a simulant low-boiling point fluid in a small scale transparent tank is considered in the context of the Zero-Boil-Off Tank (ZBOT) Experiment to showcase the relatively strong capability that we have developed in modelling the coupling between the convective transport and stratification in the bulk phases with the interfacial evaporative and condensing heat and mass transfer that ultimately control self-pressurization in the storage tank. Here, we show that computational predictions exhibit excellent temporal and spatial fidelity under the moderate Ra number - high Bo number convective-phase distribution regimes. In the second example, we focus on 1g pressurization and pressure control of the large-scale K-site liquid hydrogen tank experiment where we show that by crossing fluid types and physical scales, we enter into high Bo number - high Ra number flow regimes that challenge our ability to predict turbulent heat and mass transfer and their impact on the tank pressurization correctly, especially, in the vapor domain. In the final example, we examine pressurization results from the small scale simulant fluid Tank Pressure Control Experiment (TCPE) performed in microgravity to underscore the fact that in crossing into a low Ra number - low Bo number regime in microgravity, the temporal evolution of the phase front as affected by the time-dependent residual gravity and impulse accelerations becomes an important consideration. In this case detailed acceleration data are needed to predict the correct rate of tank self-pressurization.

  20. 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

  1. Reflooding phase after loss of coolant of an advanced pressurized water reactor with high conversion ratio

    International Nuclear Information System (INIS)

    Schumann, S.

    1984-01-01

    The emergency core cooling behaviour of an advanced pressurized water reactor (APWR) during the reflooding phase of the LOCA with double-ended break is analysed and compared to a common pressurized water reactor (PWR). The code FLUT-BS, its models and correlations are explained in detail and have been verified by numerous PWR-reflood experiments with large parameter range. The influence of core-design on ECC-behaviour as well as the influences of initial and boundary values are examined. The results show the essential differences of ECC-behaviour between PWR and APWR. (orig.) [de

  2. Investigation of density-wave oscillation in parallel boiling channels under high pressure

    International Nuclear Information System (INIS)

    Ming Xiao; Xuejun Chen; Mingyuan Zhang

    1992-01-01

    This paper presents experimental results on density-wave instability in parallel boiling channels. Experiments have been done in a high pressure steam-water loop. Different types of two-phase flow instabilities have been observed, including density-wave oscillation, pressure-drop type oscillation, thermal oscillation and secondary density-wave oscillation. The secondary density-wave oscillation appears at very low exit steam quality (less than 0.1) and at the positive portion of Δ P-G curves with both channels' flow rate oscillating in phase. Density-wave oscillation can appear at pressure up to 192 bar and disappear over 207 bar. (6 figures) (Author)

  3. 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

  4. Energy Saving High-Capacity Moderate Pressure Carbon Dioxide Storage System, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Our approach to high-pressure carbon dioxide storage will directly address the challenges associated with storage of compressed carbon dioxide - the need to reduce...

  5. 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.

  6. Phase stability limit of c-BN under hydrostatic and non-hydrostatic pressure conditions

    International Nuclear Information System (INIS)

    Xiao, Jianwei; Du, Jinglian; Wen, Bin; Zhang, Xiangyi; Melnik, Roderick; Kawazoe, Yoshiyuki

    2014-01-01

    Phase stability limit of cubic boron nitride (c-BN) has been investigated by the crystal structure search technique. It indicated that this limit is ∼1000 GPa at hydrostatic pressure condition. Above this pressure, c-BN turns into a metastable phase with respect to rocksalt type boron nitride (rs-BN). However, rs-BN cannot be retained at 0 GPa owing to its instability at pressure below 250 GPa. For non-hydrostatic pressure conditions, the phase stability limit of c-BN is substantially lower than that under hydrostatic pressure conditions and it is also dramatically different for other pressure mode

  7. Research design and improvement of high temperature high pressure solenoid valve

    International Nuclear Information System (INIS)

    Luo Yongtang

    1987-12-01

    A process for development of the pilot type high temperature high pressure solenoid valve used in a PWR power plant is described. The whole development process might be divided into two phases: research design and improvement. In the former phase the questions had chiefly been approached in the following several aspects: the principle construction design, the determination of values for the constructionally key elements, the valve seal design and the solenoid actuator design, and made such valve's successful design in the main. In the latter phase an improvement had been made upon such valve against the problems during the testing use of the valve for a period of time, i.e. the unsatisfactory leak tightness, and achieved satisfactory results. The consummate success in this development not only has met the needs of the engineering project, but also made us obtain a valuable experience useful to design the similar valves

  8. Hydrogen and helium under high pressure: a case for a classical theory of dense matter

    International Nuclear Information System (INIS)

    Celebonovic, V.

    1989-01-01

    When subject to high pressure, H 2 and 3 He are expected to undergo phase transitions, and to become metallic at a sufficiently high pressure. Using a semiclassical theory of dense matter proposed by Savic and Kasanin (1962/65), calculations of phase transition and metallisation pressure have been performed for these two materials. In hydrogen, metallisation occurs at 3.0±0.2 Mbar, while for helium the corresponding value is 106±1 Mbar. A phase transition occurs in helium at 10.0±0.4 Mbar. These values are close to the results obtainable by more rigorous methods. Possibilities of experimental verification of the calculations are briefly discussed. 38 refs

  9. Hydrogen and helium under high pressure: a case for a classical theory of dense matter

    Energy Technology Data Exchange (ETDEWEB)

    Celebonovic, V. (Belgrade Univ. (Yugoslavia). Inst. za Fiziku)

    1989-06-01

    When subject to high pressure, H{sub 2} and {sup 3}He are expected to undergo phase transitions, and to become metallic at a sufficiently high pressure. Using a semiclassical theory of dense matter proposed by Savic and Kasanin (1962/65), calculations of phase transition and metallisation pressure have been performed for these two materials. In hydrogen, metallisation occurs at 3.0{plus minus}0.2 Mbar, while for helium the corresponding value is 106{plus minus}1 Mbar. A phase transition occurs in helium at 10.0{plus minus}0.4 Mbar. These values are close to the results obtainable by more rigorous methods. Possibilities of experimental verification of the calculations are briefly discussed. 38 refs.

  10. Pressure pressure-balanced pH sensing system for high temperature and high pressure water

    International