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Sample records for pressure-induced polymorphic transition

  1. New pressure-induced polymorphic transitions of anhydrous magnesium sulfate.

    PubMed

    Benmakhlouf, A; Errandonea, D; Bouchenafa, M; Maabed, S; Bouhemadou, A; Bentabet, A

    2017-03-31

    The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate (α-MgSO4, β-MgSO4, and γ-MgSO4) have been theoretically studied by means of density-functional theory calculations up to 45 GPa. We determined that under ambient conditions γ-MgSO4 is an unstable polymorph, which decomposes into MgO + SO3, and that the response of the other two polymorphs to hydrostatic pressure is non-isotropic. Additionally, we found that at all pressures β-MgSO4 has a larger enthalpy than α-MgSO4. This indicates that β-MgSO4 is thermodynamically unstable versus α-MgSO4 and predicts the occurrence of a β-α phase transition under moderate compression. Our calculations also predict the existence under pressure of additional phase transitions to two new polymorphs of MgSO4, which we named δ-MgSO4 and ε-MgSO4. The α-δ transition is predicted to occur at 17.5 GPa, and the δ-ε transition at 35 GPa, pressures that nowadays can be experimentally easily achieved. All the predicted structural transformations are characterized as first-order transitions. This suggests that they can be non-reversible, and therefore the new polymorphs could be recovered as metastable polymorphs under ambient conditions. The crystal structure of the two new polymorphs is reported. In them, the coordination number of sulfur is four as in the previously known polymorphs, but the coordination number of magnesium is eight instead of six. In this article we will report the axial and bond compressibility for the four polymorphs of MgSO4. The pressure-volume equation of state of each phase is also given, which is described by a third-order Birch-Murnaghan equation. The values obtained for the bulk modulus are 62 GPa, 57 GPa, 102 GPa, and 119 GPa for α-MgSO4, β-MgSO4, δ-MgSO4, and ε-MgSO4, respectively. Finally, the electronic band structure of these four polymorphs of MgSO4 has been calculated for the first time. The obtained results will be presented and discussed.

  2. Pressure induced Ag2Te polymorphs in conjunction with topological non trivial to metal transition

    DOE PAGES

    Zhu, J.; Oganov, A. R.; Feng, W. X.; ...

    2016-08-01

    Silver telluride (Ag2Te) is well known as superionic conductor and topologica insulator with polymorphs. Pressure induced three phase transitions in Ag2Te hav been reported in previous. Here, we experimentally identified high pressure phas above 13 GPa of Ag2Te by using high pressure synchrotron x ray diffraction metho in combination with evolutionary crystal structure prediction, showing it crystallize into a monoclinic structure of space group C2/m with lattice parameters a = 6.081Å b = 5.744Å, c = 6.797 Å, β = 105.53°. The electronic properties measurements of Ag2Te reveal that the topologically non-trivial semiconducting phase I and semimetalli phase II previouslymore » predicated by theory transformed into bulk metals fo high pressure phases in consistent with the first principles calculations« less

  3. Pressure induced Ag2Te polymorphs in conjunction with topological non trivial to metal transition

    NASA Astrophysics Data System (ADS)

    Zhu, J.; Oganov, A. R.; Feng, W. X.; Yao, Y. G.; Zhang, S. J.; Yu, X. H.; Zhu, J. L.; Yu, R. C.; Jin, C. Q.; Dai, X.; Fang, Z.; Zhao, Y. S.

    2016-08-01

    Silver telluride (Ag2Te) is well known as superionic conductor and topological insulator with polymorphs. Pressure induced three phase transitions in Ag2Te have been reported in previous. Here, we experimentally identified high pressure phase above 13 GPa of Ag2Te by using high pressure synchrotron x ray diffraction method in combination with evolutionary crystal structure prediction, showing it crystallizes into a monoclinic structure of space group C2/m with lattice parameters a = 6.081Å, b = 5.744Å, c = 6.797 Å, β = 105.53°. The electronic properties measurements of Ag2Te reveal that the topologically non-trivial semiconducting phase I and semimetallic phase II previously predicated by theory transformed into bulk metals for high pressure phases in consistent with the first principles calculations.

  4. Pressure induced Ag2Te polymorphs in conjunction with topological non trivial to metal transition

    SciTech Connect

    Zhu, J.; Oganov, A. R.; Feng, W. X.; Yao, Y. G.; Zhang, S. J.; Yu, X. H.; Zhu, J. L.; Yu, R. C.; Jin, C. Q.; Dai, X.; Fang, Z.; Zhao, Y. S.

    2016-08-01

    Silver telluride (Ag2Te) is well known as superionic conductor and topologica insulator with polymorphs. Pressure induced three phase transitions in Ag2Te hav been reported in previous. Here, we experimentally identified high pressure phas above 13 GPa of Ag2Te by using high pressure synchrotron x ray diffraction metho in combination with evolutionary crystal structure prediction, showing it crystallize into a monoclinic structure of space group C2/m with lattice parameters a = 6.081Å b = 5.744Å, c = 6.797 Å, β = 105.53°. The electronic properties measurements of Ag2Te reveal that the topologically non-trivial semiconducting phase I and semimetalli phase II previously predicated by theory transformed into bulk metals fo high pressure phases in consistent with the first principles calculations

  5. Pressure induced Ag{sub 2}Te polymorphs in conjunction with topological non trivial to metal transition

    SciTech Connect

    Zhu, J.; Zhang, S. J. E-mail: jin@iphy.ac.cn; Yu, X. H.; Yu, R. C.; Jin, C. Q. E-mail: jin@iphy.ac.cn; Dai, X.; Fang, Z.; Oganov, A. R.; Feng, W. X.; Yao, Y. G.; Zhu, J. L.; Zhao, Y. S.

    2016-08-15

    Silver telluride (Ag{sub 2}Te) is well known as superionic conductor and topological insulator with polymorphs. Pressure induced three phase transitions in Ag{sub 2}Te have been reported in previous. Here, we experimentally identified high pressure phase above 13 GPa of Ag{sub 2}Te by using high pressure synchrotron x ray diffraction method in combination with evolutionary crystal structure prediction, showing it crystallizes into a monoclinic structure of space group C2/m with lattice parameters a = 6.081Å, b = 5.744Å, c = 6.797 Å, β = 105.53°. The electronic properties measurements of Ag{sub 2}Te reveal that the topologically non-trivial semiconducting phase I and semimetallic phase II previously predicated by theory transformed into bulk metals for high pressure phases in consistent with the first principles calculations.

  6. First-principles study of pressure-induced phase transitions and electronic structure of Be3P2 polymorphs

    NASA Astrophysics Data System (ADS)

    Joshi, K. B.; Paliwal, U.

    2012-03-01

    Structural parameters and electronic bandgaps of two polymorphs of Be3P2 were determined using the first-principles periodic linear combination of atomic orbitals method within the framework of density functional theory implemented in the CRYSTAL code. We studied the tetragonal structure and the cubic O2-type polymorph of Be3P2 which is found to exist at high pressure. Coupling total energy calculations with the Murnaghan equation of state, equilibrium lattice constants and bulk moduli for tetragonal and cubic O2-type Be3P2 are reported. Isothermal pressure-induced structural phase transitions from tetragonal → cubic O2-type and cubic α → cubic O2-type are observed to occur at 25.5 GPa and 217.5 GPa, respectively, from enthalpy calculations. The electronic band structure calculations predict that both tetragonal and cubic O2-type polymorphs of Be3P2 have direct bandgaps of 1.45 eV and 1.22 eV, suggesting utility in IR sensors and detectors. Pressure-dependent band structure calculations were performed to obtain pressure coefficient and volume deformation potential.

  7. First principles study of pressure induced polymorphic phase transition in KNO{sub 3}

    SciTech Connect

    Yedukondalu, N.; Vaitheeswaran, G.

    2015-06-24

    We report the structural, elastic, electronic, and vibrational properties of polymorphic phases II and III of KNO{sub 3} based on density functional theory (DFT). Using semi-empirical dispersion correction (DFT-D2) method, we predicted the correct thermodynamic ground state of KNO{sub 3} and the obtained ground state properties of the polymorphs are in good agreement with the experiments. We further used this method to calculate the elastic constants, IR and Raman spectra, vibrational frequencies and their assignment of these polymorphs. The calculated Tran Blaha-modified Becke Johnson (TB-mBJ) electronic structure shows that both the polymorphic phases are direct band gap insulators with mixed ionic and covalent bonding. Also the TB-mBJ band gaps are improved over standard DFT functionals which are comparable with the available experiments.

  8. The Pressure-Induced Polymorphic Transformations in Fluconazole.

    PubMed

    Gorkovenko, Ekaterina A; Kichanov, Sergey E; Kozlenko, Denis P; Belushkin, Alexandr V; Wąsicki, Jan; Nawrocik, Wojciech; Mielcarek, Jadwiga; Dubrovinsky, Leonid S; Lathe, Christian; Savenko, Boris N

    2015-12-01

    The structural properties and Raman spectra of fluconazole have been studied by means of X-ray diffraction and Raman spectroscopy at pressures up to 2.5 and 5.5 GPa, respectively. At a pressure of 0.8 GPa, a polymorphic phase transition from the initial form I to a new triclinic form VIII has been observed. At higher pressure of P = 3.2 GPa, possible transformation into another new polymorphic form IX has been detected. The unit cell parameters and volumes, and vibration modes as functions of pressure have been obtained for the different forms of fluconazole. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.

  9. Pressure-Induced Phase Transitions of n-Tridecane

    NASA Astrophysics Data System (ADS)

    Yamashita, Motoi

    Pressure-induced phase transition behavior of n-tridecane from the ordered phase through the rotator phase into the liquid phase has been investigated by using Fourier transform infrared spectroscopy at 25 °C. The transition between the ordered and rotator phases has been observed in the pressure range of 270-220 MPa and the transition between the rotator and liquid phases has been observed in the pressure range of 171-112 MPa, within the experimental error of ±50 MPa. The populations of the -gtg- + -gtg'-, -gg- and gt- defects determined from the methylene wagging mode are smaller in the rotator phase than in the liquid phase and are smaller under higher pressure in both of the rotator and liquid phases. A relationship has been found between the conformation and the intensity of the 890 cm-1 band, which has been assigned as the methyl rocking mode and has been considered as insensitive to conformation.

  10. Pressure-induced landau-type transition in stishovite

    PubMed

    Andrault; Fiquet; Guyot; Hanfland

    1998-10-23

    A Rietveld structural analysis of stishovite, with angle-dispersive x-ray diffraction synchrotron source at the European Synchrotron Radiation Facility, confirmed a CaCl2 form of stishovite distortion at 54 +/- 1 gigapascals but confirmed no further phase transformation up to 120 gigapascals. The deviatoric stress that is usually encountered at such pressures was relaxed after yttrium-aluminum-garnet-laser heating. A single Birch-Murnaghan equation of state fits volumes of stishovite and a CaCl2 form, showing that the tetragonal distortion occurs without a substantial change in volume. At the 54-gigapascal transition, the pressure-induced lattice modifications were similar to those found in a Landau-type temperature-induced transition. It is proposed that, above the transition pressure, the critical temperature increases above 300 kelvin, so that the lower entropy form becomes stable.

  11. Pressure-induced series of phase transitions in sodium azide

    NASA Astrophysics Data System (ADS)

    Zhu, Hongyang; Zhang, Fuxiang; Ji, Cheng; Hou, Dongbin; Wu, Jianzhe; Hannon, Trevor; Ma, Yangzhang

    2013-01-01

    The phase analysis of sodium azide (NaN3) has been investigated by in situ synchrotron X-ray diffraction measurements in a diamond anvil cell up to 52.0 GPa at room temperature. Three pressure-induced phase transitions were observed. The phase transition pressures were determined to be 0.3, 17.3, and 28.7 GPa verified by three different pressure transmitting media. The first high pressure phase, α-NaN3 (0.3 ˜ 17.3 GPa), was identified to be monoclinic with a C2/m space group. The β-NaN3 to α-NaN3 transition is a second-order phase transition, accompanied by the shearing of the Na-layers and the tilting of the azide chains. The second high pressure phase, γ-NaN3 (18.4 ˜ 28.7 GPa), has a lower symmetry than the α-NaN3. A further phase transition of γ-NaN3 to δ-NaN3 at 28.7 GPa was observed.

  12. Pressure-Induced Phase Transition in Weyl Semimetallic WTe2.

    PubMed

    Xia, Juan; Li, Dong-Fei; Zhou, Jia-Dong; Yu, Peng; Lin, Jun-Hao; Kuo, Jer-Lai; Li, Hai-Bo; Liu, Zheng; Yan, Jia-Xu; Shen, Ze-Xiang

    2017-08-28

    Tungsten ditelluride (WTe2 ) is a semimetal with orthorhombic Td phase that possesses some unique properties such as Weyl semimetal states, pressure-induced superconductivity, and giant magnetoresistance. Here, the high-pressure properties of WTe2 single crystals are investigated by Raman microspectroscopy and ab initio calculations. WTe2 shows strong plane-parallel/plane-vertical vibrational anisotropy, stemming from its intrinsic Raman tensor. Under pressure, the Raman peaks at ≈120 cm(-1) exhibit redshift, indicating structural instability of the orthorhombic Td phase. WTe2 undergoes a phase transition to a monoclinic T' phase at 8 GPa, where the Weyl states vanish in the new T' phase due to the presence of inversion symmetry. Such Td to T' phase transition provides a feasible method to achieve Weyl state switching in a single material without doping. The new T' phase also coincides with the appearance of superconductivity reported in the literature. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Pressure-induced phase transition of calcite and aragonite: A first principles study

    SciTech Connect

    Ukita, Masaya Toyoura, Kazuaki; Nakamura, Atsutomo; Matsunaga, Katsuyuki

    2016-10-14

    The thermodynamic phase stabilities of calcite and aragonite have been investigated from lattice vibrational analyses based on first-principles calculations. Different pressure dependences in phonon feature were found between the two polymorphs, suggesting different physical origins of the pressure-induced phase transitions. In the most stable phase in calcite (calcite I), an imaginary phonon mode consisting of rotation of CO{sub 3} ions with slight displacement of Ca ions appears at the F point in the Brillouin zone above 0.8 GPa. Such a soft mode means that external pressure induces the lattice-dynamical instability of calcite I leading to the phase transition to calcite II. On the other hand, the origin of the phase transition in aragonite is not due to such a lattice-dynamical instability. The estimated thermodynamical properties indicate that a first-order phase transition occurs between aragonite and post-aragonite at 34.7 GPa, coinciding with the reported experimental value at room temperature (35 GPa).

  14. Pressure-induced phase transition and polymerization of tetracyanoethylene (TCNE)

    NASA Astrophysics Data System (ADS)

    Tomasino, Dane; Chen, Jing-Yin; Kim, Minesob; Yoo, Choong-Shik

    2013-03-01

    We have studied the pressure-induced physical and chemical transformations of tetracyanoethylene (TCNE or C6N4) in diamond anvil cells using micro-Raman spectroscopy, laser-heating, emission spectroscopy, and synchrotron x-ray diffraction. The results indicate that TCNE in a quasi-hydrostatic condition undergoes a shear-induced phase transition at 10 GPa and then a chemical change to two-dimensional (2D) C=N polymers above 14 GPa. These phase and chemical transformations depend strongly on the state of stress in the sample and occur sluggishly in non-hydrostatic conditions over a large pressure range between 7 and 14 GPa. The x-ray diffraction data indicate that the phase transition occurs isostructurally within the monoclinic structure (P21/c) without any apparent volume discontinuity and the C=N polymer is highly disordered but remains stable to 60 GPa—the maximum pressure studied. On the other hand, laser-heating of the C=N polymer above 25 GPa further converts to a theoretically predicted 3D C-N network structure, evident from an emergence of new Raman νs(C-N) at 1404 cm-1 at 25 GPa and the visual appearance of translucent solid. The C-N product is, however, unstable upon pressure unloading below 10 GPa, resulting in a grayish powder that can be considered as nano-diamonds with high-nitrogen content at ambient pressure. The C-N product shows a strong emission line centered at 640 nm at 30 GPa, which linearly shifts toward shorter wavelength at the rate of -1.38 nm/GPa. We conjecture that the observed red shift upon unloading pressure is due to increase of defects in the C-N product and thereby weakening of C-N bonds.

  15. Elasticity and Pressure-induced Phase Transition in Coesite from Experiments and First Principle Calculations

    NASA Astrophysics Data System (ADS)

    Chen, T.; Wang, X.; Qi, X.; Ma, M.; Xu, Z.; Li, B.

    2015-12-01

    Coesite (space group C2/c) is a high-pressure polymorph of quartz. The behavior of coesite under pressure has long been of interest due to its abundance in the Earth's crust and mantle, and its relative simple chemistry but rich polymorphisms under elevated pressure and/or temperature conditions. A most recent Raman spectroscopy study reported two pressure-induced phase transitions at ~23 (coesite-II) and ~35 GPa, respectively. To further understand the properties of these pressure-induced phase transitions, we conducted X-ray diffraction experiments starting with coesite powder in a diamond anvil cell up to 31 GPa, and performed first-principle calculations on coesite, coesite-II (space group P21/n), and stishovite at 0 K up to 45 GPa. X-ray diffraction data show the formation of coesite-II at pressures above 20 GPa, which is consistent with first principles calculations that the enthalpy of coesite-II becomes lower than that of coesite above 21.4 GPa. Coesite is very anisotropic with the a-axis twice more compressible than the b- and c-axis. By comparison, coesite-II is less anisotropic, with a similar compressibility in a-, b-, and c-axis. As analyzed by a third-order Eulerian finite strain equation of state, the bulk modulus of coesite at 21.4 GPa is 180.6 GPa, and that of coesite-II is 140.8 GPa, indicating that coesite-II is much more compressible than coesite. If coesite-coesite-II transition occurs in cold subduction zones, it will change the elasticity as well as anisotropic properties of the subducted MORB, due to the different compressional behavior between coesite and coesite-II.

  16. Pressure-Induced Phase Transitions In Gadolinium Iron Borate

    NASA Astrophysics Data System (ADS)

    Kharlamova, S. A.; Struzhkin, V. V.; Sinogeikin, S. V.; Gavriliuk, A. G.; Brown, D.; Toellner, T.; Zhao, J.; Lerche, M.; Lyubutin, I. S.; Ovchinnikov, S. G.; Alp, E. E.; Sturhahn, W.

    2007-12-01

    An understanding of spin crossover (SC) dynamics is relevant to understanding of a role or participation of SC in natural systems including lower Mantle minerals, heme proteins as well as from fundamental science of view. For example, pressure-induced electronic spin transitions of Fe2+ and Fe3+ iron occur in magnesiowustite, silicate perovskite and post-perovskite which are abundant minerals in the Earth's lower mantle [1-3]. Such a SC phenomenon has recently been observed in a number of magnetic minerals FeBO3 [4, 5], BiFeO3 [6], Fe2O3 [7], and Y3Fe5O12 [8], (La, Pr)FeO3 [9, 10]. In those cases, iron ions are in the trivalent state Fe3+ and the high-spin-low-spin (HS-LS) crossover is manifested as the collapse of the local magnetic moment and as the transition of the antiferromagnet to a paramagnetic state. For example, in FeBO3 at low temperatures a spin-crossover and some magnetic transitions with two triple points were found [4, 5]. Gadolinium iron borate, GdFe3(BO3)4 is also a system with SEC and recently, we have reported on phase transitions induced by high pressures in this material [11, 12]. We studied the structural and magnetic behavior of GdFe573(BO3)4 at high pressures and temperatures using a diamond anvil cell and a Synchrotron Mossbauer Spectroscopy technique. The hyperfine parameters and results obtained from the experiments are discussed. Based on our experimental data and theoretical calculation a tentative magnetic P-T phase diagram and an equation of states of GdFe573(BO3)4 are proposed. Important features of the phase diagram are a spin crossover, insulator-semiconductor transition and possible presence of two triple points where magnetic and paramagnetic phases of the high-spin and low-spin states coexist. 1. J. Badro, J.-P. Rueff, G. Vankó, et al., Science 305, 383 (2004). 2. J. M. Jackson, W. Sturhahn, G. Shen, et al., American Mineralogist 90, 199 (2005). 3. J.Li, V.V. Struzhkin, H.-K. Mao, et al., PNAS 101, 14027 (2004). 4. I.A. Troyan

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

    SciTech Connect

    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.

  18. Pressure-induced hard-to-soft transition of a single carbon nanotube

    NASA Astrophysics Data System (ADS)

    Sun, D. Y.; Shu, D. J.; Ji, M.; Liu, Feng; Wang, M.; Gong, X. G.

    2004-10-01

    We demonstrate a hydrostatic pressure-induced hard-to-soft transition of an isolated single wall carbon nanotube, using classical and ab initio constant-pressure molecular-dynamics simulations and continuum elastic theory analysis. At low pressure, the carbon tube is hard. Above a critical pressure, the tube becomes much softer with a decrease of bulk modulus by two orders of magnitude. The hard-to-soft transition is caused by a pressure-induced shape transition of the tube cross section from circular to elliptical.

  19. Pressure-induced reversible phase transition in thiourea dioxide crystal

    SciTech Connect

    Wang, Qinglei; Yan, Tingting; Zhu, Hongyang; Cui, Qiliang; Zou, Bo E-mail: zoubo@jlu.edu.cn; Wang, Kai E-mail: zoubo@jlu.edu.cn

    2015-06-28

    The effect of high pressure on the crystal structure of thiourea dioxide has been investigated by Raman spectroscopy and angle-dispersive X-ray diffraction (ADXRD) in a diamond anvil cell up to 10.3 GPa. The marked changes in the Raman spectra at 3.7 GPa strongly indicated a structural phase transition associated with the distortions of hydrogen bonding. There were no further changes up to the maximum pressure of 10.3 GPa and the observed transition was completely reversible when the system was brought back to ambient pressure. This transition was further confirmed by the changes of ADXRD spectra. The high-pressure phase was indexed and refined to an orthorhombic structure with a possible space group Pbam. The results from the first-principles calculations suggested that this phase transition was mainly related to the changes of hydrogen-bonded networks in thiourea dioxide.

  20. Pressure Induced Phase Transition in TiB

    NASA Astrophysics Data System (ADS)

    Li, Feng-Ying; Chen, Liang-Chen; Wang, Li-Jun; Gu, Hui-Cheng; Wang, Ru-Ju; Che, Rong-Zheng; Shen, Zhong-Yi

    2001-09-01

    In situ high pressure x-ray diffraction and electrical resistance experiments on TiB have been carried out by using a diamond anvil cell device. The results revealed that the sample undergoes a first-order phase transition at pressures of 3.5-5.0 GPa and 4.0-5.5 GPa for the x-ray diffraction and electrical resistance experiments, respectively. The parameters of the state equation are calculated before and after the phase transition and compared with the values calculated by Mohn et al. [J. Phys. C: Solid State Phys. 21 (1988) 2829] using the augmented spherical wave method.

  1. Pressure-induced isostructural transition in PdN2

    SciTech Connect

    Aberg, D; Erhart, P; Crowhurst, J; Zaug, J M; Goncharov, A F; Sadigh, B

    2010-03-05

    We show that a synthesized Pd-N compound crystallize into the pyrite structure by comparison of experimental and calculated Raman intensities. The decreasing Raman intensities with decreasing pressure is explained by a closing of the fundamental band gap. We further discuss the experimental decomposition of this compound at 11 GPa in terms of an isostructural transition within the pyrite structure.

  2. Pressure induced phase transition in FeGa alloys

    NASA Astrophysics Data System (ADS)

    Devreugd, Christopher; Ahart, Muhtar; Gehring, Peter; Viehland, Dwight; Hemley, Russell

    2011-03-01

    Giant magnetostriction in Fe-- x Ga alloys (15 -- x - 27) offers potential for future generations of sensors and actuators. A maximum in the magnetostrictive strain is found at Ga content of about 19 percent, which is ten times higher than that of pure alpha-Fe. To investigate the behavior of FeGa alloys under pressure, we chose a slow cooled alloy of FeGa-19 as our sample and performed x-ray diffraction experiments in a diamond anvil cell up to 45 GPa. Diffraction pattern shows powder rings associated with (110), (200), and (211) Bragg reflections from expected bcc structure of iron below 24 GPa. We also observed the intensity increases along the powder rings associated with the crystal structure of Galfenol. Considering the (110) Bragg peak splits into three peaks above 24 GPa, our results indicate that FeGa alloy undergoes a bcc cubic to a hexagonal transition around 24 GPa. When the pressure is decreased, the hcp phase transforms back to the bcc phase. The transition mechanism can be understood by using the analogy to the bcc-hcp phase transition in pure iron under pressure. The transition in iron is a martensitic or displacive one. The hcp structure can be derived from the bcc structure through a relatively minor distortion of the bcc structure.

  3. Pressure induced structural phase transition in IB transition metal nitrides compounds

    SciTech Connect

    Soni, Shubhangi; Kaurav, Netram Jain, A.; Shah, S.; Choudhary, K. K.

    2015-06-24

    Transition metal mononitrides are known as refractory compounds, and they have, relatively, high hardness, brittleness, melting point, and superconducting transition temperature, and they also have interesting optical, electronic, catalytic, and magnetic properties. Evolution of structural properties would be an important step towards realizing the potential technological scenario of this material of class. In the present study, an effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions in IB transition metal nitrides TMN [TM = Cu, Ag, and Au] compounds. 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 with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. 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.

  4. Pressure induced structural phase transition in IB transition metal nitrides compounds

    NASA Astrophysics Data System (ADS)

    Soni, Shubhangi; Kaurav, Netram; Jain, A.; Shah, S.; Choudhary, K. K.

    2015-06-01

    Transition metal mononitrides are known as refractory compounds, and they have, relatively, high hardness, brittleness, melting point, and superconducting transition temperature, and they also have interesting optical, electronic, catalytic, and magnetic properties. Evolution of structural properties would be an important step towards realizing the potential technological scenario of this material of class. In the present study, an effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions in IB transition metal nitrides TMN [TM = Cu, Ag, and Au] compounds. 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 with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. 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.

  5. Pressure induced structural phase transition in SiC

    NASA Astrophysics Data System (ADS)

    Gorai, S.; Bhattacharya, C.; Kondayya, G.

    2017-05-01

    Silicon carbide (SiC) is an excellent ceramic material which exists in several polytypes. In this work, we obtained the structural properties of the ambient Zinc-Blende and high pressure Rock-Salt structures of SiC from density functional theory (DFT). We studied the structural phase transition occurring under compression using Debye Gruneisen theory based on scaled binding energy model. We observed excellent agreement of our predicted 300 K isotherm for SiC with experimental data.

  6. Pressure-induced phase transition in γ-MnOOH

    NASA Astrophysics Data System (ADS)

    Morgenroth, Wolfgang; Winkler, Bjoern; Milman, Victor

    2013-06-01

    At ambient conditions manganite, γ-MnOOH, crystallizes in space group P21/c (Kohler et al. 1997). A high pressure study by Suzuki (2006) up to 9 GPa gave a bulk modulus of 91(2) GPa, when the data was fitted with a 2nd order Birch-Murnaghan equation of state. Preliminary DFT calculation predicted a phase transition to an orthorhombic space group at pressures above 15 GPa. In order to test the prediction, natural γ-MnOOH was ground to powder and compressed in a DAC up to 70 GPa. Lattice parameters were determined from X-ray patterns recorded at the Extreme Conditions Beamline P02.2@PETRA III. A structural phase transition into an orthorhombic phase was observed at 47 GPa. The bulk modulus of the ambient pressure phase is 98(3) GPa with K' = 7.7(3). Currently, DFT +U calculations are carried out to understand the compression mechanism and the phase transition. Funding by the BMBF (project 05K10RFA) is gratefully acknowledged. We thank DESY Photon Science for beam time and Hanns-Peter Liermann and his team for support. Kohler T. et al., J Solid State Chemistry, 1997, 133, 486-500. Suzuki A., SPring-8 Exp. Report, 2006, 2006A1464.

  7. Pressure-induced phase transitions of indium selenide

    NASA Astrophysics Data System (ADS)

    Rasmussen, Anya Marie

    In2Se3 has potential as a phase-change material for memory applications. Understanding its phase diagram is important to achieve controlled switching between phases. Pressure-dependent phase transitions of In2Se3 bulk powders and nanowire samples were studied at room temperature and at elevated temperatures using synchrotron x-ray diffraction and diamond-anvil cells (DACs). alpha-In2Se3 transforms into the beta phase at 0.7 GPa, an order of magnitude lower than phase-transition critical pressures in typical semiconductors. The bulk moduli are reported and the c/a ratio for the beta phase is shown to have a highly nonlinear dependence on pressure. gamma-In2Se3, metastable under ambient conditions, transforms into to the high-pressure beta phase between 2.8 GPa and 3.2 GPa in bulk powder samples and at slightly higher pressures, between 3.2 GPa and 3.7 GPa in nanowire samples. While the gamma phase bulk modulus is similar to that of the beta phase, the decrease due to pressure in the unit cell parameter ratio, c/a, is less than half the decrease seen in the beta phase. Using high-temperature DACs, we investigated how elevated temperatures and pressures affect the crystal structure of In 2Se3. From these measurements, the high-pressure beta phase was found to be metastable. The high-pressure beta phase transitions into the high-temperature beta phase at temperatures above 380 °C.

  8. Pressure-induced phase transitions in L-alanine, revisited.

    PubMed

    Tumanov, N A; Boldyreva, E V; Kolesov, B A; Kurnosov, A V; Quesada Cabrera, R

    2010-08-01

    The effect of pressure on L-alanine has been studied by X-ray powder diffraction (up to 12.3 GPa), single-crystal X-ray diffraction, Raman spectroscopy and optical microscopy (up to approximately 6 GPa). No structural phase transitions have been observed. At approximately 2 GPa the cell parameters a and b become accidentally equal to each other, but without a change in space-group symmetry. Neither of two transitions reported by others (to a tetragonal phase at approximately 2 GPa and to a monoclinic phase at approximately 9 GPa) was observed. The changes in cell parameters were continuous up to the highest measured pressures and the cells remained orthorhombic. Some important changes in the intermolecular interactions occur, which also manifest themselves in the Raman spectra. Two new orthorhombic phases could be crystallized from a MeOH/EtOH/H(2)O pressure-transmitting mixture in the pressure range 0.8-4.7 GPa, but only if the sample was kept at these pressures for at least 1-2 d. The new phases converted back to L-alanine on decompression. Judging from the Raman spectra and cell parameters, the new phases are most probably not L-alanine but its solvates.

  9. Pressure induced quantum phase transitions in metallic oxides and pnictides

    NASA Astrophysics Data System (ADS)

    Fallah Tafti, Fazel

    Quantum phase transitions occur as a result of competing ground states. The focus of the present work is to understand quantum criticality and its consequences when the competition is between insulating and metallic ground states. Metal-insulator transitions are studied by means of electronic transport measurements and quantum critical points are approached by applying hydrostatic pressure in two different compounds namely Eu2Ir22O 7 and FeCrAs. The former is a ternary metal oxide and the latter is a ternary metal pnictide. A major component of this work was the development of the ultra-high pressure measurements by means of Anvil cells. A novel design is introduced which minimizes the alignment accessory components hence, making the cell more robust and easier to use. Eu2Ir22O7 is a ternary metal oxide and a member of the pyrochlore iridate family. Resistivity measurements under pressure in moissanite anvil cells show the evolution of the ground state of the system from insulating to metallic. The quantum phase transition at Pc ˜ 6 GPa appears to be continuous. A remarkable correspondence is revealed between the effect of the hydrostatic pressure on Eu2Ir22O7 and the effect of chemical pressure by changing the R size in the R2Ir2O7 series. This suggests that in both cases the tuning parameter controls the t2g bandwidth of the iridium 5d electrons. Moreover, hydrostatic pressure unveils a curious cross-over from incoherent to conventional metallic behaviour at a T* > 150 K in the neighbourhood of Pc, suggesting a connection between the high and low temperature phases. The possibility of a topological semi-metallic ground state, predicted in recent theoretical studies, is explained. FeCrAs is a ternary metal pnictide with Fermi liquid specific heat and susceptibility behaviour but non-metallic non-Fermi liquid resistivity behaviour. Characteristic properties of the compound are explained and compared to those of superconducting pnictides. Antiferromagnetic (AFM

  10. Isentropic Compression Loading of HMX and the Pressure-induced Phase Transition at 27 GPa

    SciTech Connect

    Hare, D E; Reisman, D B; Dick, J J; Forbes, J W

    2004-02-25

    The 27 GPa pressure-induced epsilon-phi phase transition in HMX is explored using the Isentropic Compression Experiment (ICE) technique at the Sandia National Laboratories Z-machine facility. Our data indicate that this phase transition is sluggish and if it does occur to any extent under the time scales (200-500 ns) and strain rates (5 x 10{sup 5}) typical of ICE loading conditions, the amount of conversion is small.

  11. Quantum Oscillation Signatures of Pressure-induced Topological Phase Transition in BiTeI.

    PubMed

    Park, Joonbum; Jin, Kyung-Hwan; Jo, Y J; Choi, E S; Kang, W; Kampert, E; Rhyee, J-S; Jhi, Seung-Hoon; Kim, Jun Sung

    2015-11-02

    We report the pressure-induced topological quantum phase transition of BiTeI single crystals using Shubnikov-de Haas oscillations of bulk Fermi surfaces. The sizes of the inner and the outer FSs of the Rashba-split bands exhibit opposite pressure dependence up to P = 3.35 GPa, indicating pressure-tunable Rashba effect. Above a critical pressure P ~ 2 GPa, the Shubnikov-de Haas frequency for the inner Fermi surface increases unusually with pressure, and the Shubnikov-de Haas oscillations for the outer Fermi surface shows an abrupt phase shift. In comparison with band structure calculations, we find that these unusual behaviors originate from the Fermi surface shape change due to pressure-induced band inversion. These results clearly demonstrate that the topological quantum phase transition is intimately tied to the shape of bulk Fermi surfaces enclosing the time-reversal invariant momenta with band inversion.

  12. Pressure-induced iso-structural phase transition and metallization in WSe2

    NASA Astrophysics Data System (ADS)

    Wang, Xuefei; Chen, Xuliang; Zhou, Yonghui; Park, Changyong; An, Chao; Zhou, Ying; Zhang, Ranran; Gu, Chuanchuan; Yang, Wenge; Yang, Zhaorong

    2017-05-01

    We present in situ high-pressure synchrotron X-ray diffraction (XRD) and Raman spectroscopy study, and electrical transport measurement of single crystal WSe2 in diamond anvil cells with pressures up to 54.0-62.8 GPa. The XRD and Raman results show that the phase undergoes a pressure-induced iso-structural transition via layer sliding, beginning at 28.5 GPa and not being completed up to around 60 GPa. The Raman data also reveals a dominant role of the in-plane strain over the out-of plane compression in helping achieve the transition. Consistently, the electrical transport experiments down to 1.8 K reveals a pressure-induced metallization for WSe2 through a broad pressure range of 28.2-61.7 GPa, where a mixed semiconducting and metallic feature is observed due to the coexisting low- and high-pressure structures.

  13. Raman study of the pressure-induced neutral-to-ionic transition in tetrathiafulvalene chloranil

    NASA Astrophysics Data System (ADS)

    Hanfland, M.; Brillante, A.; Girlando, A.; Syassen, K.

    1988-07-01

    The pressure-induced phase transition from a neutral regular stack to an ionic dimerized stack (NR-ID) in the tetrathiafulvalene chloranil charge-transfer crystal has been studied by Raman spectroscopy. An accurate estimate of the change of ionicity during the phase transition is obtained from calculations of mode frequencies which are based on the trimer (NR phase) and dimer (ID phase) models of the electron-molecular-vibration interaction. The possibility of the formation of ionic dimers embedded in neutral chains as precursors of the phase change is discussed.

  14. Pressure-induced phase transitions in organic molecular crystals: a combination of x-ray single-crystal and powder diffraction, raman and IR-spectroscopy

    NASA Astrophysics Data System (ADS)

    Boldyreva, E. V.; Sowa, H.; Ahsbahs, H.; Goryainov, S. V.; Chernyshev, V. V.; Dmitriev, V. P.; Seryotkin, Y. V.; Kolesnik, E. N.; Shakhtshneider, T. P.; Ivashevskaya, S. N.; Drebushchak, T. N.

    2008-07-01

    The contribution summarizes the results of recent studies of phase transitions induced by high pressure in a number of molecular organic crystals, such as polymorphs of paracetamol, chlorpropamide, polymorphs of glycine, L- and DL-serine, β-alanine. The main attention is paid to the following topics: (1) Reversible / irreversible transformations; (2) Different behavior of single crystals / powders; (3) The role of pressure-transmitting liquid; (4) The role of the kinetic factors: phase transitions on decompression, or after a long storage at a selected pressure; (5) Isosymmetric phase transitions; (6) The role of the changes in the hydrogen bond networks / intramolecular conformational changes in the phase transitions; (7) Superstructures / nanostructures formed as a result of pressure-induced phase transitions.

  15. Anomalous Change in Temperature during the Pressure-Induced Phase Transition of KI

    NASA Astrophysics Data System (ADS)

    Nomura, Motoyuki; Harino, Hideo; Itoh, Tsukasa

    1990-11-01

    Temperature changes associated with the pressure-induced phase transition of KI were observed. Two kinds of temperature signals were detected, one of which is endothermic due to the adiabatic expansion of the pressure transmitting liquid brought about by the discontinuous decrease in the sample volume. The other is an exothermic one transmitted from the sample by radiation, which means heating of a sample at the forward transition. The latter signal consists of a spike accompanied by a small but long-tailed signal. The heating at the forward transition is inconsistent with the negative slope of the phase boundary in the accepted pressure-temperature phase diagram. Although the pattern of temperature signals observed seems to support the transition mechanism of the nucleation of B2 and its growth, this mechanism contradicts the behavior of the fracture plane of KI which suggests some kind of Martesite transformation. In a reverse transition, complicated temperature signals were detected.

  16. Phonon instability and pressure-induced isostructural semiconductor-semimetal transition of monoclinic V O2

    NASA Astrophysics Data System (ADS)

    He, Huabing; Gao, Heng; Wu, Wei; Cao, Shixun; Hong, Jiawang; Yu, Dehong; Deng, Guochu; Gao, Yanfeng; Zhang, Peihong; Luo, Hongjie; Ren, Wei

    2016-11-01

    Recent experiments have revealed an intriguing pressure-induced isostructural transition of the low temperature monoclinic V O2 and hinted to the existence of a new metallization mechanism in this system. The physics behind this isostructural phase transition and the metallization remains unresolved. In this work, we show that the isostructural transition is a result of pressure-induced instability of a phonon mode that relates to a CaC l2 -type of rotation of the oxygen octahedra, which alleviates, but does not completely remove, the dimerization and zigzagging arrangement of V atoms in the M1 phase. This phonon mode shows an increasing softening with pressure, ultimately leading to an isostructural phase transition characterized by the degree of the rotation of the oxygen octahedra. We also find that this phase transition is accompanied by an anisotropic compression, in excellent agreement with experiments. More interestingly, in addition to the experimentally identified M1' phase, we find a closely related M1 '' phase, which is nearly degenerate with the M1 ' phase. Unlike the M1 ' phase, which has a nearly pressure-independent electronic band gap, the gap of the M1 '' drops quickly at high pressures and vanishes at a theoretical pressure of about 40 GPa.

  17. Pressure induced structural phase transition of XC (X = Si, Ge, Sn)

    NASA Astrophysics Data System (ADS)

    Kaurav, N.; Verma, S.; Choudhary, K. K.; Sharma, U.; Shah, S.

    2012-05-01

    An effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions from ZnS-type (B3) to NaCl-type (B1) in XC [X = Si, Ge, and Sn] compounds. The long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction up to second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. 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 vast volume discontinuity in pressure volume phase diagram identifies the structural phase transition from B3 to B1 structure.

  18. Pressure-induced insulator-metal transition in EuMnO3

    NASA Astrophysics Data System (ADS)

    Qiu, R.; Bousquet, E.; Cano, A.

    2017-08-01

    We study the influence of external pressure on the electronic and magnetic structure of EuMnO3 from first-principles calculations. We find a pressure-induced insulator-metal transition at which the magnetic order changes from A-type antiferromagnetic to ferromagnetic with a strong interplay with Jahn-Teller distortions. In addition, we find that the non-centrosymmetric E *-type antiferromagnetic order can become nearly degenerate with the ferromagnetic ground state in the high-pressure metallic state. This situation can be exploited to promote a magnetically-driven realization of a non-centrosymmetric (ferroelectric-like) metal.

  19. Pressure-induced isostructural transition in a distorted perovskite via octahedron reconfiguration

    NASA Astrophysics Data System (ADS)

    Hong, Fang; Yue, Binbin; Hirao, Naohisa; Ren, Guohao; Chen, Bin; Mao, Ho-Kwang

    2016-12-01

    Perovskite material studies encompass many fields such as energy harvesting, superconductivity, magnetism, and beyond. Thus, it is very important to investigate their structural varieties in external environments. Here, the pressure-induced structure change of a distorted perovskite, Y0.7Lu0.3AlO3, was examined by synchrotron x-ray diffraction. Upon compression, it underwent an isostructural transition near 22 GPa. The quenchable high-pressure phase had a much higher bulk modulus than the low-pressure phase. This work shows the flexibility of perovskite distortion and will help to understand the property anomalies in prevailing perovskite ABO3 systems and design more functional materials.

  20. Pressure-induced insulator-to-metal transition in α-SnWO4

    NASA Astrophysics Data System (ADS)

    Kuzmin, Alexei; Anspoks, Andris; Kalinko, Aleksandr; Timoshenko, Janis; Kalendarev, Robert; Nataf, Lucie; Baudelet, François; Irifune, Tetsuo; Roy, Pascale

    2016-05-01

    In-situ high-pressure W L1 and L3 edges x-ray absorption and mid-infrared spectroscopies complemented by first-principles calculations suggest the existence of pressure- induced insulator-to-metal transition in α-SnWO4 in the range of 5-7 GPa. Its origin is explained by a symmetrization of metal-oxygen octahedra due to a strong interaction of Sn 5s, W 5d and O 2p states along the b-axis direction, leading to a collapse of the band gap.

  1. Signatures of a pressure-induced topological quantum phase transition in BiTeI.

    PubMed

    Xi, Xiaoxiang; Ma, Chunli; Liu, Zhenxian; Chen, Zhiqiang; Ku, Wei; Berger, H; Martin, C; Tanner, D B; Carr, G L

    2013-10-11

    We report the observation of two signatures of a pressure-induced topological quantum phase transition in the polar semiconductor BiTeI using x-ray powder diffraction and infrared spectroscopy. The x-ray data confirm that BiTeI remains in its ambient-pressure structure up to 8 GPa. The lattice parameter ratio c/a shows a minimum between 2.0-2.9 GPa, indicating an enhanced c-axis bonding through p(z) band crossing as expected during the transition. Over the same pressure range, the infrared spectra reveal a maximum in the optical spectral weight of the charge carriers, reflecting the closing and reopening of the semiconducting band gap. Both of these features are characteristics of a topological quantum phase transition and are consistent with a recent theoretical proposal.

  2. Ab initio molecular dynamics simulation of pressure-induced phase transition in MgS

    NASA Astrophysics Data System (ADS)

    Begeç, Ebru; Eker, Sıtkı; Bozdemir, Süleyman

    2017-08-01

    Pressure-induced phase transition in MgS is studied using a constant pressure ab initio molecular dynamics method, and a solid evidence of existence of its high-pressure phase is provided. As predicted by total energy calculations, MgS undergoes a structural phase transformation from the rocksalt structure to a CsCl-type structure under hydrostatic pressure. The transformation mechanism is characterized, and two intermediate phases having P4/ nmm and P21/ m symmetries for the rocksalt-to-CsCl-type phase transformation of MgS are proposed, which is different from the previously proposed mechanisms. We also study this phase transition using the total energy calculations. Our predicted transition parameters and bulk properties are in good agreement with the earlier first principle simulations.

  3. Pressure-induced structural transition of CdxZn1-xO alloys

    NASA Astrophysics Data System (ADS)

    Chen, Yabin; Zhang, Shuai; Gao, Weiwei; Ke, Feng; Yan, Jinyuan; Saha, Bivas; Ko, Changhyun; Suh, Joonki; Chen, Bin; Ager, Joel W.; Walukiewicz, Wladek; Jeanloz, Raymond; Wu, Junqiao

    2016-04-01

    CdxZn1-xO alloys, as a transparent conducting oxide, have recently attracted much attention for potential optoelectronic applications. In this letter, we report a hydrostatic pressure-induced phase transition of CdxZn1-xO alloys from the wurtzite to the rocksalt structure and its phase diagram probed using a diamond anvil cell. It is found that the transition pressure, determined by changes in optical and structural properties, depends sensitively on the composition. As the Cd content increases, the critical pressure decreases, until at x = 0.67 where the alloy is intrinsically stable in the rocksalt phase even at ambient pressure. The wurtzite phase is light emitting with a direct bandgap that slightly widens with increasing pressure, while the rocksalt phase has a much wider bandgap that is indirect. The pressure-sensitive light emission and phase transition may find potential applications in fields such as stress sensing and energy storage.

  4. Pressure-induced topological phase transition in the polar semiconductor BiTeBr

    NASA Astrophysics Data System (ADS)

    Ohmura, Ayako; Higuchi, Yuichiro; Ochiai, Takayuki; Kanou, Manabu; Ishikawa, Fumihiro; Nakano, Satoshi; Nakayama, Atsuko; Yamada, Yuh; Sasagawa, Takao

    2017-03-01

    We performed x-ray diffraction and electrical resistivity measurement up to pressures of 5 GPa and the first-principles calculations utilizing experimental structural parameters to investigate the pressure-induced topological phase transition in BiTeBr having a noncentrosymmetric layered structure (space group P 3 m 1 ). The P 3 m 1 structure remains stable up to pressures of 5 GPa; the ratio of lattice constants c /a has a minimum at pressures of 2.5-3 GPa. In the same range, the temperature dependence of resistivity changes from metallic to semiconducting at 3 GPa and has a plateau region between 50 and 150 K in the semiconducting state. Meanwhile, the pressure variation of band structure shows that the bulk band-gap energy closes at 2.9 GPa and re-opens at higher pressures. Furthermore, according to the Wilson loop analysis, the topological nature of electronic states in noncentrosymmetric BiTeBr at 0 and 5 GPa are explicitly revealed to be trivial and nontrivial, respectively. These results strongly suggest that pressure-induced topological phase transition in BiTeBr occurs at the pressures of 2.9 GPa.

  5. Quantum Oscillation Signatures of Pressure-induced Topological Phase Transition in BiTeI

    PubMed Central

    Park, Joonbum; Jin, Kyung-Hwan; Jo, Y. J.; Choi, E. S.; Kang, W.; Kampert, E.; Rhyee, J.-S.; Jhi, Seung-Hoon; Kim, Jun Sung

    2015-01-01

    We report the pressure-induced topological quantum phase transition of BiTeI single crystals using Shubnikov-de Haas oscillations of bulk Fermi surfaces. The sizes of the inner and the outer FSs of the Rashba-split bands exhibit opposite pressure dependence up to P = 3.35 GPa, indicating pressure-tunable Rashba effect. Above a critical pressure P ~ 2 GPa, the Shubnikov-de Haas frequency for the inner Fermi surface increases unusually with pressure, and the Shubnikov-de Haas oscillations for the outer Fermi surface shows an abrupt phase shift. In comparison with band structure calculations, we find that these unusual behaviors originate from the Fermi surface shape change due to pressure-induced band inversion. These results clearly demonstrate that the topological quantum phase transition is intimately tied to the shape of bulk Fermi surfaces enclosing the time-reversal invariant momenta with band inversion. PMID:26522628

  6. Pressure-induced solidifications of liquid sulfur below and above λ-transition

    NASA Astrophysics Data System (ADS)

    Fei, Tang; Lin-Ji, Zhang; Feng-Liang, Liu; Fei, Sun; Wen-Ge, Yang; Jun-Long, Wang; Xiu-Ru, Liu; Ru, Shen

    2016-04-01

    Two kinds of glassy sulfurs are synthesized by the rapid compression method from liquid sulfur at temperatures below and above the λ -transition point. The glassy sulfur has different colors and transparencies, depending on temperature, which may inherit some structural information from the λ -transition. Raman spectrum studies of these samples show that a large fraction of polymeric chains exist in the glassy sulfur, even in the one solidified from T < T λ . We find that a higher compression rate instead of a higher temperature of the parent liquid captures more polymeric chains. Pressure-induced glassy sulfur presents high thermal stability compared with temperature quenched glassy sulfur and could transform into liquid sulfur directly without crystallization through an abnormal exothermic melting course. High energy x-ray diffraction is utilized to study the local order of the pressure-induced glassy sulfur. Project supported by the Joint Funds of the National Natural Science Foundation of China (Grant No. U1530402), the National Natural Science Foundation of China (Grant No. 11004163), the Fundamental Research Funds for the Central Universities, China (Grant No. 2682014ZT31), the Department of Energy National Nuclear Security Administration (Grant No. DE-NA0001974), and the Department of Energy Basic Energy Sciences (Grant Nos. DE-FG02-99ER45775 and DE-AC02-06CH11357).

  7. First-Principles Study of Pressure-Induced Phase Transition in CuGaO2

    NASA Astrophysics Data System (ADS)

    Jiang, Cheng-Lu; Liu, Qi-Jun; Liu, Zheng-Tang

    2017-02-01

    We have studied the structural, elastic, electronic properties, and pressure-induced phase transition of CuGaO2 by using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The obtained ground state properties of three phases were in agreement with previous works. The calculated enthalpy variations with pressure showed that the structural phase transition ( β → 3R/2H) appeared at 65.5 ± 1 GPa. The changes in volume and band gap of β phase showed that there was a break between 30 and 40 GPa. The independent elastic constants of three phases were calculated. The 3R, 2H, and β phases were all mechanical stability and behaved in ductile manner under zero pressure.

  8. Pressure-induced structural transition in copper pyrazine dinitrate and implications for quantum magnetism

    NASA Astrophysics Data System (ADS)

    O'Neal, K. R.; Zhou, J.; Cherian, J. G.; Turnbull, M. M.; Landee, C. P.; Jena, P.; Liu, Z.; Musfeldt, J. L.

    2016-03-01

    We combined synchrotron-based infrared and Raman spectroscopies, diamond anvil cell techniques, and first principles calculations to unveil pressure-induced distortions in quasi-one-dimensional Cu(pyz)(NO3)2. The crossover at 0.7 GPa is local in nature whereas the transition at 5 GPa lowers symmetry from P m n a to P 2221 and is predicted to slightly increase magnetic dimensionality. Comparison with prior magnetoinfrared results reveals the striking role of out-of-plane bending of the pyrazine ligand, a finding that we discuss in terms of the possibility of using pressure to bias the magnetic quantum critical transition in this classic S =1 /2 antiferromagnet.

  9. Pressure-Induced Phase Transition and Mechanical Properties of Mg2Sr Intermetallics

    PubMed Central

    Yan, Haiyan; Han, Xingming; Zheng, Baobing

    2016-01-01

    A pressure-induced phase transition of Mg2Sr intermetallics from the low-pressure C14-type phase to an orthorhombic phase (space group Cmcm, Z = 4) at a high pressure of 21.0 GPa was firstly predicted using first-principles calculations combined with unbiased swarm structure searching techniques. The phase transition was identified as a first-order nature with a volume drop of 4.7%, driven by the softening of elastic behavior at high pressure. Further phonon calculations indicate that the newly predicted orthorhombic phase is dynamically stable at high pressure and ambient pressure. The mechanical properties including the elastic anisotropy of this orthorhombic phase were thus fully studied at ambient pressure. The elastic anisotropy behavior of this orthorhombic phase was investigated by the distributions of elastic moduli. The evidence of the bonding nature of Mg–Sr was also manifested by density of states (DOS) and electronic localization function (ELF) calculations. PMID:28774023

  10. The atomistic simulation of pressure-induced phase transition in uranium mononitride

    NASA Astrophysics Data System (ADS)

    Tseplyaev, V. I.; Starikov, S. V.

    2016-11-01

    In this work we studied the pressure-induced phase transition between different structures of uranium mononitride: cubic Fm 3 bar m -structure and rhombohedral R 3 bar m -structure. We used molecular dynamics together with a new interatomic potential developed for this purpose. We estimated phase diagram of uranium mononitrde in a wide range of temperature and pressure using thermodynamic and mechanical criteria of stability. From simulations we see that at zero temperature the phase transition Fm 3 bar m → R 3 bar m takes place at pressure about 35 GPa, which agrees well with the available experimental and theoretical data. Results of the calculations show that the lattice of rhombohedral phase becomes close to cubic structure with increase in temperature.

  11. Pressure-induced structural transitions of a room temperature ionic liquid—1-ethyl-3-methylimidazolium chloride

    NASA Astrophysics Data System (ADS)

    Chen, Fengjiao; You, Tingting; Yuan, Ye; Pei, Cuiying; Ren, Xiangting; Huang, Yanwei; Yu, Zhenhai; Li, Xiaodong; Zheng, Haiyan; Pan, Yuexiao; Yang, Ke; Wang, Lin

    2017-03-01

    In this paper, structural evaluations of a room temperature ionic liquid, 1-ethyl-3-methylimidazolium chloride ([EMIM]Cl), were systematically investigated at high pressures. Our Raman spectra, infrared spectra, and synchrotron X-ray diffraction investigations show that crystalline [EMIM]Cl experienced structural instabilities at high pressures and underwent at least four successive structural transitions at around 5.8, 9.3, 15.8, and 19.1 GPa, respectively. Notably, the abrupt emergence of photoluminescence from the sample at around 19.3 GPa, originated from the pressure-induced polymerization of the [EMIM]+ cations, as confirmed by the mass spectrometry experiments. Our results also indicate that high pressure significantly affected the conformational equilibrium of the [EMIM]+ cations. The structural transitions are influenced by the ion stacking modes determined by the hydrogen bonds and possibly by some chemical reactions in addition to the cation conformational isomers.

  12. Pressure-induced phonon softenings and the structural and magnetic transitions in CrO2

    NASA Astrophysics Data System (ADS)

    Kim, Sooran; Kim, Kyoo; Kang, Chang-Jong; Min, B. I.

    2012-03-01

    To investigate the pressure-induced structural transitions of chromium dioxide (CrO2), phonon dispersions and total-energy band structures are calculated as a function of pressure. The observed structural transition has been theoretically reproduced at P≈10 GPa from the ground-state tetragonal CrO2 (t-CrO2) of the rutile type to orthorhombic CrO2 (o-CrO2) of the CaCl2 type. The half-metallic property is found to be preserved in o-CrO2. The softening of the Raman-active B1g phonon mode, which is responsible for this structural transition, is demonstrated. The second structural transition is found to occur for P⩾61.1 GPa from ferromagnetic (FM) o-CrO2 to nonmagnetic monoclinic CrO2 (m-CrO2) of the MoO2 type, which is related to the softening mode at q=R((1)/(2),0,(1)/(2)). The third structural transition has been identified at P=88.8 GPa from m-CrO2 to cubic CrO2 of the CaF2 type that is a FM insulator.

  13. Polymorphic phase transition mechanism of compressed coesite.

    PubMed

    Hu, Q Y; Shu, J-F; Cadien, A; Meng, Y; Yang, W G; Sheng, H W; Mao, H-K

    2015-03-20

    Silicon dioxide is one of the most abundant natural compounds. Polymorphs of SiO₂ and their phase transitions have long been a focus of great interest and intense theoretical and experimental pursuits. Here, compressing single-crystal coesite SiO₂ under hydrostatic pressures of 26-53 GPa at room temperature, we discover a new polymorphic phase transition mechanism of coesite to post-stishovite, by means of single-crystal synchrotron X-ray diffraction experiment and first-principles computational modelling. The transition features the formation of multiple previously unknown triclinic phases of SiO₂ on the transition pathway as structural intermediates. Coexistence of the low-symmetry phases results in extensive splitting of the original coesite X-ray diffraction peaks that appear as dramatic peak broadening and weakening, resembling an amorphous material. This work sheds light on the long-debated pressure-induced amorphization phenomenon of SiO₂, but also provides new insights into the densification mechanism of tetrahedrally bonded structures common in nature.

  14. Polymorphic phase transition mechanism of compressed coesite

    NASA Astrophysics Data System (ADS)

    Hu, Q. Y.; Shu, J.-F.; Cadien, A.; Meng, Y.; Yang, W. G.; Sheng, H. W.; Mao, H.-K.

    2015-03-01

    Silicon dioxide is one of the most abundant natural compounds. Polymorphs of SiO2 and their phase transitions have long been a focus of great interest and intense theoretical and experimental pursuits. Here, compressing single-crystal coesite SiO2 under hydrostatic pressures of 26-53 GPa at room temperature, we discover a new polymorphic phase transition mechanism of coesite to post-stishovite, by means of single-crystal synchrotron X-ray diffraction experiment and first-principles computational modelling. The transition features the formation of multiple previously unknown triclinic phases of SiO2 on the transition pathway as structural intermediates. Coexistence of the low-symmetry phases results in extensive splitting of the original coesite X-ray diffraction peaks that appear as dramatic peak broadening and weakening, resembling an amorphous material. This work sheds light on the long-debated pressure-induced amorphization phenomenon of SiO2, but also provides new insights into the densification mechanism of tetrahedrally bonded structures common in nature.

  15. Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl4

    DOE PAGES

    Liu, Hanyu; Tse, John S.; Hu, Michael Y.; ...

    2015-10-27

    The pressure-induced amorphization and subsequent recrystallization of SnI4 have been investigated using first principles molecular dynamics calculations together with high-pressure 119Sn nuclear resonant inelastic x-ray scattering measurements. Above ~8 GPa, we observe a transformation from an ambient crystalline phase to an intermediate crystal structure and a subsequent recrystallization into a cubic phase at ~64 GPa. The crystalline-to-amorphous transition was identified on the basis of elastic compatibility criteria. The measured tin vibrational density of states shows large amplitude librations of SnI4 under ambient conditions. Although high pressure structures of SnI4 were thought to be determined by random packing of equal-sized spheres,more » we detected electron charge transfer in each phase. As a result, this charge transfer results in a crystal structure packing determined by larger than expected iodine atoms. (C) 2015 AIP Publishing LLC.« less

  16. Pressure-induced phase transition in solid hydrogen sulfide at 11 GPa

    NASA Astrophysics Data System (ADS)

    Shimizu, H.; Nakamichi, Y.; Sasaki, S.

    1991-08-01

    The Raman spectra of hydrogen-bonded molecular solid H2S have been measured up to 23 GPa at 300 K in a gasketed diamond-anvil cell. In the orientationally disordered phase I between 0.47 and 11 GPa, the symmetric stretching mode ν1 shows a red-shift in frequency (dν1/dP=-10.1 cm-1/GPa ) and a dramatic broadening with pressure. At about 11 GPa, the antisymmetric stretching band ν3 appears at the higher-frequency side of ν1. Near this same pressure five low-frequency vibrational modes also appear and show pressure-sensitive features. These results indicate a pressure-induced phase transition near 11 GPa. This new solid phase, which persists to at least 23 GPa at 300 K, seems to be the same phase as previously found above 3.3 GPa at 25 K.

  17. Simulation of pressure-induced phase transition in liquid and amorphous Al2 O3

    NASA Astrophysics Data System (ADS)

    Hoang, Vo Van; Oh, Suhk Kun

    2005-08-01

    We investigated the pressure-induced structural transformation in liquid and amorphous Al2O3 by the molecular dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born-Mayer type pair potentials. The structure of the amorphous Al2O3 model with real density at ambient pressure is in good agreement with Lamparter’s experiment. In order to study the amorphous-amorphous phase transition, 23 models of amorphous alumina at the temperature of 350K and at densities ranging from 2.83to5.0gcm-3 had been built. The microstructure of the Al2O3 systems had been analyzed through pair radial distribution functions, coordination number distributions, interatomic distances, and bond-angle distributions. Here we found clear evidence of a structural transition in amorphous alumina from a tetrahedral to an octahedral network upon compression. According to our results, this transformation occurred at densities ranging from 3.6to4.05gcm-3 . We also presented the amorphous-amorphous phase transition from an octahedral to a tetrahedral network structure upon decompression at densities ranging from 5.00to2.83gcm-3 . Also, the same study was carried out for the liquid state of the system at the temperature of 3500K , and the liquid-liquid phase transition had been discussed.

  18. Pressure-induced phase transitions in Pa metal from first-principles theory

    SciTech Connect

    Soederlind, P.; Eriksson, O.

    1997-11-01

    Protactinium metal is shown to undergo a phase transition to the {alpha}-U orthorhombic structure below 1 Mbar pressure. At higher pressures, the bct phase reenters in the phase diagram and at the highest pressures, an ideal hcp structure becomes stable. Hence, Pa undergoes a sequence of transitions; bct{r_arrow}{alpha}-U{r_arrow}bct{r_arrow}hcp, with the first transition taking place at 0.25 Mbar and the subsequent ones above 1 Mbar. The bct{r_arrow}{alpha}-U transition is triggered by the pressure-induced promotion of the spd valence states to 5f states. In this regard, Pa approaches uranium which at ambient conditions has one more 5f electron than Pa at similar conditions. At higher compression of Pa, the 5f band broadens and electrostatic interactions in combination with Born-Mayer repulsion become increasingly important and this drives Pa to gradually more close-packed structures. At ultrahigh pressures, the balance between electrostatic energy, Born-Mayer repulsion, and one-electron band energy stabilizes the hcp (ideal packing) structure. The electrostatic energy and Born-Mayer repulsion rule out open crystal structures under these conditions in Pa and between the close-packed structures, the hcp structure is shown to be stabilized by filling of the 5f band. {copyright} {ital 1997} {ital The American Physical Society}

  19. Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites

    NASA Astrophysics Data System (ADS)

    Charles, Nenian; Rondinelli, James M.

    2014-09-01

    Using first-principles density functional theory calculations, we investigate the hydrostatic pressure-induced reorientation of the Mn-F Jahn-Teller bond axis in the fluoride cryolite Na3MnF6. We find that a first-order isosymmetric phase transition (IPT) occurs between crystallographically equivalent monoclinic structures at approximately 2.15 GPa, consistent with earlier experimental studies. Mode-crystallography analyses of the pressure-dependent structures in the vicinity of the transition reveal a clear evolution of the Jahn-Teller bond distortions in cooperation with an asymmetrical stretching of the equatorial fluorine atoms in the MnF6 octahedral units. We identify a significant (70%) change in the orbital occupancy of the eg manifold of the 3d4 Mn(III) to be responsible for the transition, stabilizing one monoclinic P21/n variant over the other. The orbital reconstruction as a driving force for the transition is confirmed by analogous calculations of isostructural 3d0 Na3ScF6, which shows no evidence of an IPT up to 6.82 GPa.

  20. Pressure-induced phase transitions in Pa metal from first-principles theory

    NASA Astrophysics Data System (ADS)

    Söderlind, Per; Eriksson, Olle

    1997-11-01

    Protactinium metal is shown to undergo a phase transition to the α-U orthorhombic structure below 1 Mbar pressure. At higher pressures, the bct phase reenters in the phase diagram and at the highest pressures, an ideal hcp structure becomes stable. Hence, Pa undergoes a sequence of transitions; bct-->α-U-->bct-->hcp, with the first transition taking place at 0.25 Mbar and the subsequent ones above 1 Mbar. The bct-->α-U transition is triggered by the pressure-induced promotion of the spd valence states to 5f states. In this regard, Pa approaches uranium which at ambient conditions has one more 5f electron than Pa at similar conditions. At higher compression of Pa, the 5f band broadens and electrostatic interactions in combination with Born-Mayer repulsion become increasingly important and this drives Pa to gradually more close-packed structures. At ultrahigh pressures, the balance between electrostatic energy, Born-Mayer repulsion, and one-electron band energy stabilizes the hcp (ideal packing) structure. The electrostatic energy and Born-Mayer repulsion rule out open crystal structures under these conditions in Pa and between the close-packed structures, the hcp structure is shown to be stabilized by filling of the 5f band.

  1. Review: Pressure-Induced Densification of Oxide Glasses at the Glass Transition

    NASA Astrophysics Data System (ADS)

    Kapoor, Saurabh; Wondraczek, Lothar; Smedskjaer, Morten M.

    2017-02-01

    Densification of oxide glasses at the glass transition offers a novel route to develop bulk glasses with tailored properties for emerging applications. Such densification can be achieved in the technologically relevant pressure regime of up to 1GPa. However, the present understanding of the composition-structure-property relationships governing these glasses is limited, with key questions, e.g., related to densification mechanism, remaining largely unanswered. Recent advances in structural characterization tools and high-pressure apparatuses have prompted new research efforts. Here, we review this recent progress and the insights gained in the understanding of the influence of isostatic compression at elevated temperature (so-called hot compression) on the composition-structure-property relationships of oxide glasses. We focus on compression at temperatures at or around the glass transition temperature (Tg), with relevant comparisons made to glasses prepared by pressure quenching and cold compression. We show that permanent densification at 1 GPa sets-in at temperatures above 0.7Tg and the degree of densification increases with increasing compression temperature and time, until attaining an approximately constant value for temperatures above Tg. For glasses compressed at the same temperature/pressure conditions, we demonstrate direct relations between the degree of volume densification and the pressure-induced change in micro-mechanical properties such as hardness, elastic moduli, and extent of the indentation size effect across a variety of glass families. Furthermore, we summarize the results on relaxation behavior of hot compressed glasses. All the pressure-induced changes in the structure and properties exhibit strong composition dependence. The experimental results highlight new opportunities for future investigation and identify research challenges that need to be overcome to advance the field.

  2. A theoretical study of pressure-induced phase transitions and electronic band structure of anti-A-sesquioxide type γ-Be3N2

    NASA Astrophysics Data System (ADS)

    Paliwal, Uttam; Bihari Joshi, Kunj

    2011-06-01

    Structural parameters and electronic band structure of anti-A-sesquioxide (aAs) type γ-Be3N2 are presented following the first-principles linear combination of atomic orbitals method within the framework of a posteriori density-functional theory implemented in the CRYSTAL code. Pressure-induced phase transitions among the four polymorphs α, β, cubic-γ and aAs-γ of Be3N2 are examined. Enthalpy-pressure curves do not show the possibility of pressure-induced structural phase transition to the cubic-γ phase. However, α → aAs-γ and β → aAs-γ structural phase transitions are observed at 139 GPa and 93 GPa, respectively. Band structure calculations predict that aAs-γ Be3N2 is an indirect semiconductor with 4.73 eV bandgap at L point. Variation of bandgap with pressure and deformation potentials are studied for the α, β and aAs-γ polymorphs. Pressure-dependent band structure calculations reveal that, within the low-pressure limit, bandgaps of β and aAs-γ increase with pressure unlike α-Be3N2.

  3. Pressure-Induced Structural and Electronic Transition in Sr2ZnWO6 Double Perovskite.

    PubMed

    Li, Nana; Manoun, Bouchaib; Tang, Lingyun; Ke, Feng; Liu, Fengliang; Dong, Haini; Lazor, Peter; Yang, Wenge

    2016-07-05

    High-pressure structural and electrical properties of Sr2ZnWO6 double perovskite were investigated using in situ angle-dispersive synchrotron X-ray diffraction (XRD), Raman, and alternating current (AC) impedance spectroscopy. A structural transition from monoclinic (P21/n) to triclinic (P1̅) phase around 9 GPa was observed due to the pressure-induced distortion of (W, Zn)O6 octahedron. In situ high-pressure Raman spectroscopy showed the increasing interaction among O-W-O in WO6 octahedron with pressure and a transition pressure consistent with the XRD results. From the AC impedance spectroscopy measurements, the resistivity increased steeply by ∼1 order of magnitude around 11 GPa, indicating an electronic transition accompanying the symmetry change. The increase in the interaction among O-W-O enhances the attraction of O(2-) electrons toward W(6+), thus increasing the covalence, which in turn lowers the charge transfer energy between O(2-) and W(6+) and induces the resistivity increase under high pressure.

  4. Pressure-induced transition in Tl{sub 2}MoO{sub 4}

    SciTech Connect

    Machon, Denis; Friese, Karen; Breczewski, Tomasz; Grzechnik, Andrzej

    2010-11-15

    Tl{sub 2}MoO{sub 4} has been studied under high-pressure by X-ray diffraction, Raman spectroscopy, and optical absorption measurements. A first-order phase transition is observed at 3.5{+-}0.5 GPa. The nature (ordered vs. disordered) of the high-pressure phase strongly depends on the local hydrostatic conditions. Optical absorption measurements tend to show that this transition is concomitant with an electronic structure transformation. Prior to the transition, single crystal X-ray diffraction shows that pressure induces interactions between MoO{sub 4} fragments and the Mo coordination number tends to increase. In addition, the stereoactivity of the lone-pair electrons on the three symmetrically independent Tl-sites is not uniform; while for two sites the stereoactivity decreases with increasing pressures for the third site the stereoactivity increases. - Graphical Abstract: (up) Structural evolutions of Tl{sub 2}MoO{sub 4} in the low-pressure phase. (Down) Optical properties of the high-pressure phase as a function of pressure. Display Omitted

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

    SciTech Connect

    Mączka, Mirosław; Szymborska-Małek, Katarzyna; Sousa Pinheiro, Gardenia de; Cavalcante Freire, Paulo Tarso; Majchrowski, Andrzej

    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. Pressure-induced electronic phase transitions in transition metal oxides and rare earth metals

    NASA Astrophysics Data System (ADS)

    Maddox, Brian Ross

    Electron correlation can affect profound changes in a material's bulk properties. When the degree of correlation is changed, phase transitions can sometimes result. Applying pressure can inducing changes in the degree of electron correlation by altering the interatomic distances of crystalline materials. This dissertation presents a study of a number of correlated systems at ultrahigh pressures generated by diamond-anvil cells. The Mott transition is an example of a phase transition resulting from changes in the degree of electron correlation. A sharp transition induced by pressure from a highly correlated, insulating state to a weakly correlated, metallic state was predicted for the transition metal monoxides (MnO, FeO, CoO, and NiO) some 50 years ago. Numerous studies aimed at observing this transition have been unsuccessful. We present a study of MnO designed to determine its crystal structure and magnetic properties at high pressure. Our results provide the first observance of the Mott transition in a transition metal monoxide. A high pressure study of various light rare-earth metals using similar techniques to those used to study MnO is presented. Our results show that these materials do not undergo Mott transitions at high pressure as some have suggested. A key signature of the Mott transition, i.e., a vanishing magnetic moment, was absent in the lanthanides. These results suggest that a Kondo-like model, not a Mott transition model, best describes the electron correlation behavior in the lanthanides. A number of related materials were also studied at high pressure. Among these materials, half-metallic chromium dioxide (CrO2) presents a unique opportunity to study the effects of electronic structure on a material's structural properties due to its very common rutile crystal structure. We present a high pressure structural study of CrO2 and compare our findings to other rutile-structured compounds. Strong systernatics are uncovered linking the ambient pressure

  7. Pressure-induced metallization and structural phase transition of the Mott-Hubbard insulator TiOBr

    NASA Astrophysics Data System (ADS)

    Kuntscher, C. A.; Frank, S.; Pashkin, A.; Hoffmann, H.; Schönleber, A.; van Smaalen, S.; Hanfland, M.; Glawion, S.; Klemm, M.; Sing, M.; Horn, S.; Claessen, R.

    2007-12-01

    We investigated the pressure-dependent optical response of the low-dimensional Mott-Hubbard insulator TiOBr by transmittance and reflectance measurements in the infrared and visible frequency range. A suppression of the transmittance above a critical pressure and a concomitant increase of the reflectance are observed, suggesting a pressure-induced metallization of TiOBr. The metallic phase of TiOBr at high pressure is confirmed by the presence of additional excitations extending down to the far-infrared range. The pressure-induced metallization coincides with a structural phase transition, according to the results of x-ray powder diffraction experiments under pressure.

  8. Pressure induced structural transitions in KH, RbH, and CsH

    NASA Astrophysics Data System (ADS)

    Hooper, James; Baettig, Pio; Zurek, Eva

    2012-06-01

    The heavier alkali metal hydrides MH (M = K, Rb, Cs) undergo a series of pressure induced structural phase transitions: B1 (NaCl) → B2 (CsCl) → CrB. Experiments reveal that the latter occurs at 85 and 17.5 GPa for RbH and CsH, but it has not yet been observed for KH. Herein, evolutionary algorithms coupled with density functional theory calculations are employed to explore the potential energy surface of the aforementioned hydrides up to pressures of 300 GPa. The computations support previous theoretical work which predicts that KH will adopt the CrB structure when compressed. In addition, for KH and RbH we find configurations with Pnma and I41/amd symmetry that are thermodynamically competitive with the CrB structure at 300 GPa. Between 100-150 GPa, a Pnma structure which is analogous to a high-pressure form of CsI is found to be the most stable phase for the heaviest alkali hydride considered. At higher pressures a hitherto unknown CsH-P63/mmc arrangement becomes thermodynamically preferred up to at least 400 GPa. A detailed analysis of the geometric and electronic structures of the various phases is provided.

  9. Pressure-Induced Phase Transition in KxFe2-yS2

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

    The structural and electronic properties of high-quality K0.66(6)Fe1.75(10)S2 single crystals have been investigated by angle-resolved X-ray diffraction and 57Fe nuclear forward scattering using synchrotron radiation under pressure at room temperature. The samples exhibit phase separation into antiferromagnetic ordered K2Fe4S5 and nonmagnetic KxFe2S2 phases. It was found that a pressure-induced phase transition occurs at pc = 5.9(4) GPa with simultaneous suppression of the antiferromagnetic and Fe vacancy orders. From the results of 57Fe nuclear forward scattering, the refined magnetic hyperfine field remains unchanged with pressure below pc, suggesting that the Néel temperature does not decrease with pressure up to pc. Above pc, all Fe atoms in K0.66Fe1.75S2 are in the same nonmagnetic state. A discontinuous increase in the center shift was observed at pc, reflecting a change in the Fe electronic state in K0.66Fe1.75S2.

  10. A Novel Pressure-induced Phase Transition in CaZrO3

    SciTech Connect

    Yang, Xue; Li, Quanjun; Liu, Ran; Liu, Bo; Jiang, Shuqing; Yang, Ke; Liu, Jing; Chen, Zhiqiang; Zou, Bo; Cui, Tian; Liu, Bingbing

    2014-04-14

    The high pressure synchrotron X-ray diffraction measurements on CaZrO3 were carried out in a diamond anvil cell up to 50.1 GPa at room temperature. It was found that the orthorhombic phase can be stable up to 30 GPa. A new pressure-induced phase transition was observed in CaZrO3 beyond 30 GPa. The high pressure structure of CaZrO3 was determined to be a monoclinic phase which is distinct from the high pressure structures that were previously reported for other perovskite oxides. Upon release of pressure, the high pressure phase transforms into the initial orthorhombic phase. Likewise, a fit of the compression data to the third-order Birch–Murnaghan equation of state yields a bulk modulus K0 of 193(14) GPa. We propose that the unique distorted structure probably plays a crucial role in the high pressure behavior of CaZrO3. Especially, the distinct phase transformation may be related to the rotation or tilting of the ZrO6 octahedra.

  11. Pressure-induced Mott transition in transition-metal iodides (invited)

    NASA Astrophysics Data System (ADS)

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

    1991-11-01

    Many of the transition-metal (TM) compounds, because of exchange and correlation interactions within the narrow and poorly overlapping d bands, become antiferromagnetic insulators, the Mott insulators (MI). The properties of the MI and their gradual transition into the noncorrelated metallic state (the Mott transition) are of crucial importance for the elucidation of high-temperature superconducting materials features in particular and to magnetism in general. The transition of the MI into a metal can be achieved either by doping or by high pressure. The first method is definitely inappropriate for studying the nature of the Mott transition; for the narrow-band materials the electronic and structural disorder inherent in doping has a strongly perturbing effect. To yield the definitive data on the Mott transition, high-pressure work on well-characterized materials should be sought. The present studies provide for the first time extensive information on the Mott-Hubbard gap closure induced by high pressure. High-pressure studies using diamond anvil cells were conducted with several (TM)I2 compounds. They all have layered structures and order antiferromagnetically at ambient pressure. 129I Mössbauer spectroscopy (MS) was used to study the properties of the (TM)2+ sublattice magnetization as a function of pressure and temperature, and x-ray diffraction was used to look for possible crystallographic transitions and to obtain the equation of state. Results show that the high-pressure transition at Pc from a magnetic to a nonmagnetic state is not accompanied by crystallographic changes. Previous studies [M. P. Pasternak et al., Phys. Rev. Lett. 65, 790 (1990)] with NiI2 have confirmed the presence of a metallic state at P ≳ Pc. Inherent to the pressure behavior of the magnetic state is the gradual increase of TN in all cases and a slight increase in the TM2+ moments with pressure increase. The collapse of the magnetic state is abrupt for some cases (NiI2) and gradual

  12. Optical and structural study of the pressure-induced phase transition of CdWO4

    NASA Astrophysics Data System (ADS)

    Ruiz-Fuertes, J.; Friedrich, A.; Errandonea, D.; Segura, A.; Morgenroth, W.; Rodríguez-Hernández, P.; Muñoz, A.; Meng, Y.

    2017-05-01

    The optical absorption of CdWO4 is reported at high pressures up to 23 GPa. The onset of a phase transition was detected at 19.5 GPa, in good agreement with a previous Raman spectroscopy study. The crystal structure of the high-pressure phase of CdWO4 was solved at 22 GPa, employing single-crystal synchrotron x-ray diffraction. The symmetry changes from space group P 2 /c in the low-pressure wolframite phase to P 21/c in the high-pressure postwolframite phase accompanied by a doubling of the unit-cell volume. The octahedral oxygen coordination of the tungsten and cadmium ions is increased to [7]-fold and [6+1]-fold, respectively, at the phase transition. The compressibility of the low-pressure phase of CdWO4 has been reevaluated with powder x-ray diffraction up to 15 GPa, finding a bulk modulus of B0=123 GPa. The direct band gap of the low-pressure phase increases with compression up to 16.9 GPa at 12 meV/GPa. At this point an indirect band gap crosses the direct band gap and decreases at -2 meV/GPa up to 19.5 GPa where the phase transition starts. At the phase transition the band gap collapses by 0.7 eV and another direct band gap decreases at -50 meV/GPa up to the maximum measured pressure. The structural stability of the postwolframite structure is confirmed by ab initio calculations, finding the postwolframite-type phase to be more stable than the wolframite at 18 GPa. Lattice dynamic calculations based on space group P 21/c explain well the Raman-active modes previously measured in the high-pressure postwolframite phase. The pressure-induced band gap crossing in the wolframite phase as well as the pressure dependence of the direct band gap in the high-pressure phase are further discussed with respect to the calculations.

  13. Pressure-induced phase transitions in multiferroic RbFe(MoO{sub 4}){sub 2}-Raman scattering study

    SciTech Connect

    Maczka, M.; Ptak, M.; Luz-Lima, C.; Freire, P.T.C.; Paraguassu, W.; Guerini, S.; Hanuza, J.

    2011-10-15

    High pressure Raman scattering experiments were performed on RbFe(MoO{sub 4}){sub 2}. These experiments revealed that two phase transitions take place in RbFe(MoO{sub 4}){sub 2} at very low pressures, i.e. between ambient pressure and 0.2 GPa and between 0.4 and 0.7 GPa. Raman results showed that at the first phase transition the room temperature P3-bar m1 phase transforms into the P3-bar phase, which is also observed at ambient pressure below 190 K. The second pressure-induced phase transition occurs into a low symmetry phase of unknown symmetry. The performed lattice dynamics calculations for the P3-bar m1 phase and ab initio calculation of the structural changes under hydrostatic pressure helped us to get better insights into the mechanism of the observed phase transitions. - Graphical abstract: Raman spectra of RbFe(MoO{sub 4}){sub 2} crystal in the high wavenumber region recorded at different pressures during compression experiment. Highlights: > RbFe(MoO{sub 4}){sub 2} exhibits two pressure-induced phase transitions below 0.7 GPa. > First phase transition is from the P3-bar m1 into P3-bar structure. > Phase transitions in RbFe(MoO{sub 4}){sub 2} are similar as in KFe(MoO{sub 4}){sub 2}. > Transitions' pressures are much lower for the rubidium compound.

  14. Pressure Induced Phase Transition (B3-B1) and Elastic Properties of II-Vi ZnSe Semiconductors

    NASA Astrophysics Data System (ADS)

    Varshney, Dinesh

    2012-07-01

    We evolve an effective interionic interaction potential (EIoIP) to investigate the pressure induced phase transitions from Zinc blende (B3) to Rocksalt (B1) structure in ZnSe semiconductor. The developed potential consists of the long-range Coulomb and three-body interactions (TBI) and the Hafemeister and Flygare type short-range (SR) overlap repulsion extended upto the second neighbor ions and the van der Waals (vdW) interaction. The three-body interactions arise from the electron-shell deformation when the nearest-neighbor ions overlap and has been employed for detailed studies of pressure-induced phase-transition behavior of ZnSe semiconductors. Our calculated value of the phase transition pressure (Pt) is higher and the magnitude of the discontinuity in volume at the transition pressure is consistent with reported data. The variation of second-order elastic constants with pressure resembles that observed in some binary semiconductors. It is inferred that the vdW interaction is effective in obtaining the Debye temperature, Gruneisen parameter, thermal expansion coefficient and compressibility. It is argued that the model with TBI (model II) has yielded somewhat more realistic predictions of the phase-transition and high-pressure behavior as compared to usual two-body potentials (model I) based on phenomenological approach.

  15. Effect of disorder on a pressure-induced z =1 magnetic quantum phase transition

    NASA Astrophysics Data System (ADS)

    Mannig, A.; Möller, J. S.; Thede, M.; Hüvonen, D.; Lancaster, T.; Xiao, F.; Williams, R. C.; Guguchia, Z.; Khasanov, R.; Morenzoni, E.; Zheludev, A.

    2016-10-01

    Pressure-induced ordering close to a z =1 quantum-critical point is studied in the presence of bond disorder in the quantum spin system (C4H12N2) Cu2(Cl1-xBrx) 6 (PHCX) by means of muon-spin rotation and relaxation. As for the pure system (C4H12N2) Cu2Cl6 , pressure allows PHCX with small levels of disorder (x ≤7.5 %) to be driven through a quantum-critical point separating a low-pressure quantum paramagnetic phase from magnetic order at high pressures. However, the pressure-induced ordered state is highly inhomogeneous for disorder concentrations x >1 % . This behavior might be related to the formation of a quantum Griffiths phase above a critical disorder concentration 7.5 %

  16. Pressure-induced phase transitions in rubidium azide: Studied by in-situ x-ray diffraction

    SciTech Connect

    Li, Dongmei; Wu, Xiaoxin; Jiang, Junru; Zhang, Jian; Cui, Qiliang; Zhu, Hongyang; Wang, Xiaoli

    2014-08-18

    We present the in-situ X-ray diffraction studies of RbN{sub 3} up to 42.0 GPa at room temperature to supplement the high pressure exploration of alkali azides. Two pressure-induced phase transitions of α-RbN{sub 3} → γ-RbN{sub 3} → δ-RbN{sub 3} were revealed at 6.5 and 16.0 GPa, respectively. During the phase transition of α-RbN{sub 3} → γ-RbN{sub 3}, lattice symmetry decreases from a fourfold to a twofold axis accompanied by a rearrangement of azide anions. The γ-RbN{sub 3} was identified to be a monoclinic structure with C2/m space group. Upon further compression, an orthogonal arrangement of azide anions becomes energetically favorable for δ-RbN{sub 3}. The compressibility of α-RbN{sub 3} is anisotropic due to the orientation of azide anions. The bulk modulus of α-RbN{sub 3} is 18.4 GPa, quite close to those of KN{sub 3} and CsN{sub 3}. By comparing the phase transition pressures of alkali azides, their ionic character is found to play a key role in pressure-induced phase transitions.

  17. Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys

    NASA Astrophysics Data System (ADS)

    Zhang, F. X.; Zhao, Shijun; Jin, Ke; Bei, H.; Popov, D.; Park, Changyong; Neuefeind, J. C.; Weber, W. J.; Zhang, Yanwen

    2017-01-01

    A pressure-induced phase transition from the fcc to a hexagonal close-packed (hcp) structure was found in NiCoCrFe solid solution alloy starting at 13.5 GPa. The phase transition is very sluggish and the transition did not complete at ˜40 GPa. The hcp structure is quenchable to ambient pressure. Only a very small amount (<5%) of hcp phase was found in the isostructural NiCoCr ternary alloy up to the pressure of 45 GPa and no obvious hcp phase was found in NiCoCrFePd system till to 74 GPa. Ab initio Gibbs free energy calculations indicated the energy differences between the fcc and the hcp phases for the three alloys are very small, but they are sensitive to temperature. The critical transition pressure in NiCoCrFe varies from ˜1 GPa at room temperature to ˜6 GPa at 500 K.

  18. First principles study of pressure induced structural phase transition in hydrogen storage material—MgH2

    NASA Astrophysics Data System (ADS)

    Kanagaprabha, S.; Asvinimeenaatci, A. T.; Rajeswarapalanichamy, R.; Iyakutti, K.

    2012-01-01

    First principles calculation were performed using Vienna ab-initio simulation package within the frame work of density functional theory (DFT) to understand the electronic properties of magnesium hydride. At normal pressure, the most stable structure of MgH 2 is rutile type with a wide band gap of 3.52 eV, which agrees well with the available data. A pressure induced semi-conductor to metallic transition at a pressure of 92.54 GPa is predicted. Our results indicate a sequence of pressure induced structural phase transition in MgH 2. The obtained sequence of phase transition was α→γ→β→δ→ε at a pressure of 0.37 GPa, 3.89 GPa,7.23 GPa and 11.26 GPa, respectively. Thus our results indicate that MgH 2 is one of the best hydrogen storage material and the maximum storage capacity achieved was 7.7%.

  19. Magnetic-field- and pressure-induced quantum phase transition in CsFeCl3 proved via magnetization measurements

    NASA Astrophysics Data System (ADS)

    Kurita, Nobuyuki; Tanaka, Hidekazu

    2016-09-01

    We have performed magnetization measurements of the gapped quantum magnet CsFeCl3 at temperatures (T ) down to 0.5 K at ambient pressure and down to 1.8 K at hydrostatic pressures (P ) of up to 1.5 GPa. The lower-field (H ) phase boundary of the field-induced ordered phase at ambient pressure is found to follow the power-law behavior expressed by the formula HN(T ) -Hc∝TNϕ . The application of pressure extends the phase boundary to both a lower field and higher temperature. Above the critical pressure Pc˜0.9 GPa, the transition field HN associated with the excitation gap becomes zero, and a signature of the magnetic phase transition is found in the T dependence of magnetization in a very low applied field. This suggests that CsFeCl3 exhibits a pressure-induced magnetic phase transition at Pc.

  20. RAYLEIGH-TAYLOR STRENGTH EXPERIMENTS OF THE PRESSURE-INDUCED alpha->epsilon->alpha' PHASE TRANSITION IN IRON

    SciTech Connect

    Belof, J L; Cavallo, R M; Olson, R T; King, R S; Gray, G T; Holtkamp, D B; Chen, S R; Rudd, R E; Barton, N R; Arsenlis, A; Remington, B A; Park, H; Prisbrey, S T; Vitello, P A; Bazan, G; Mikaelian, K O; Comley, A J; Maddox, B R; May, M J

    2011-08-10

    We present here the first dynamic Rayleigh-Taylor (RT) strength measurement of a material undergoing solid-solid phase transition. Iron is quasi-isentropically driven across the pressure-induced bcc ({alpha}-Fe) {yields} hcp ({var_epsilon}-Fe) phase transition and the dynamic strength of the {alpha}, {var_epsilon} and reverted {alpha}{prime} phases have been determined via proton radiography of the resulting Rayleigh-Taylor unstable interface between the iron target and high-explosive products. Simultaneous velocimetry measurements of the iron free surface yield the phase transition dynamics and, in conjunction with detailed hydrodynamic simulations, allow for determination of the strength of the distinct phases of iron. Forward analysis of the experiment via hydrodynamic simulations reveals significant strength enhancement of the dynamically-generated {var_epsilon}-Fe and reverted {alpha}{prime}-Fe, comparable in magnitude to the strength of austenitic stainless steels.

  1. Metal-ligand interplay in strongly correlated oxides: a parametrized phase diagram for pressure-induced spin transitions.

    PubMed

    Mattila, Aleksi; Rueff, Jean-Pascal; Badro, James; Vankó, György; Shukla, Abhay

    2007-05-11

    We investigate the magnetic properties of archetypal transition-metal oxides MnO, FeO, CoO, and NiO under very high pressure by x-ray emission spectroscopy at the Kbeta line. We observe a strong modification of the magnetism in the megabar range in all the samples except NiO. The results are analyzed within a multiplet approach including charge-transfer effects. The spectral changes are well accounted for by changes of the ligand field acting on the d electrons and allows us to extract the d-hybridization strength, O-2p bandwidth and ionic crystal field across the magnetic transition. This approach allows first-hand insight into the mechanism of the pressure-induced spin transition.

  2. Pressure-induced development of bonding in NiAs type compounds and polymorphism of NiP

    SciTech Connect

    Dera, Przemyslaw; Lazarz, John D.; Lavina, Barbara

    2016-07-29

    A reversible, displacive, pressure-induced structural phase transition has been found to occur in nickel monophosphide NiP at approximately 3.5 GPa by means of in situ synchrotron single-crystal X-ray diffraction. The new phase, with Pearson symbol oC56, assumes an orthorhombic structure with Cmc2{sub 1} space group and unit cell parameters a=23.801(2) {angstrom}, b=5.9238(6) {angstrom}, and c=4.8479(4) {angstrom} at 5.79 GPa. The high-pressure phase is a superstructure of the ambient, oP16 phase with multiplicity of 3.5. The phosphorous sublattice gradually converts from the net of isolated P{sub 2} dimers found in the ambient NiP, towards zig-zag polymeric P{infinity} chains found in MnP-type structures. The transformation involves development of triatomic phosphorous clusters and interconnected Ni slabs with diamondoid topology. The high-pressure phase, which represents intermediate polymerization step, is a commensurately modulated superstructure of the NiAs aristotype. The phase transformation in NiP bears resemblance to the effect of successive substitution of Si or Ge in place of P found in the series of stoichiometric inhomogeneous linear structures in ternary NiP{sub 1-x}Si{sub x} and NiP{sub 1-x}Ge{sub x} systems.

  3. Hysteresis and bonding reconstruction in the pressure-induced B3-B1 phase transition of 3C-SiC.

    PubMed

    Salvadó, Miguel A; Franco, R; Pertierra, Pilar; Ouahrani, T; Recio, J M

    2017-08-30

    The determination of kinetic factors affecting phase metastability is crucial for the design of materials out of the ambient conditions. At a given temperature, the kinetic barrier associated with the reconstruction of the bonding network of a pressure-induced phase transition can be only overcome at pressures where the available vibrational energy of the system is equal or higher than the corresponding activation energy. Our work demonstrates that these pressures provide boundaries to hysteresis cycles that can be evaluated following a three-step computational strategy: (i) total energy electronic structure calculations, (ii) determination of vibrational contributions by means of a simple Debye model, and (iii) description of the energetic profile along the transition path in the framework of the martensitic approximation. In the 3C-SiC polytype, our results reveal that the high pressure rock-salt (B1) structure can not be quenched on release of pressure unless temperature is close to 0 K. The B1 phase transforms back to the low-pressure zinc blende (B3) polymorph at 300 K if pressure is below 30 GPa, in very good agreement with experimental observations. These results are supported by a full characterization of the B3-B1 energetic transition profile in terms of the chemical changes of the bonding network topologically analysed with the electron localization function.

  4. Pressure-induced structural phase transition and elastic properties of rare earth Pr chalcogenides and pnictides

    NASA Astrophysics Data System (ADS)

    Varshney, Dinesh; Shriya, Swarna; Varshney, Meenu; Khenata, R.

    2015-01-01

    Pressure-induced structural aspects and elastic properties of NaCl-type (B1) to CsCl-type (B2) structure in praseodymium chalcogenides and pnictides are presented. Ground-state properties are numerically computed by considering long-range Coulomb interactions, Hafemeister and Flygare type short-range overlap repulsion, and van der Waals interaction in the interionic potential. From the elastic constants, Poisson's ratio ν, the ratio RG/B of G (shear modulus) over B (bulk modulus), anisotropy parameter, shear and Young's moduli, Lamé's constant, Kleinman parameter, elastic wave velocity and thermodynamical property such as Debye temperature are calculated. Poisson's ratio ν and the ratio RG/B indicate that PrX and PrY are brittle in B1 phase and ductile in B2 phase. To our knowledge, this is the first quantitative theoretical prediction of the ductile (brittle) nature of praseodymium chalcogenides and pnictides and still awaits experimental confirmation.

  5. Pressure induced structural transitions in CuSbS2 and CuSbSe2 thermoelectric compounds

    DOE PAGES

    Baker, Jason; Kumar, Ravhi S.; Sneed, Daniel; ...

    2015-04-27

    Here, we investigate the structural behavior of CuSbS2 and CuSbSe2 thermoelectric materials under high pressure conditions up to 80 GPa using angle dispersive X-ray diffraction in a diamond anvil cell (DAC). We also perform high pressure Raman spectroscopy measurements up to 16 GPa. We observed a pressure-induced structural transformation from the ambient orthorhombic structure with space group Pnma to a triclinic type structure with space group P1 beginning around 8 GPa in both samples and completing at 13 GPa and 10 GPa in CuSbS2 and CuSbSe2, respectively. High pressure Raman experiments complement the transitions observed by high pressure X-ray diffractionmore » (HPXRD). Finally, the transitions were found to be reversible on releasing the pressure to ambient in the DAC. The bulk modulus and compressibility of these materials are further discussed.« less

  6. Determination of the volume changes for pressure-induced transitions of apomyoglobin between the native, molten globule, and unfolded states.

    PubMed Central

    Vidugiris, G J; Royer, C A

    1998-01-01

    The volume change for the transition from the native state of horse heart apomyoglobin to a pressure-induced intermediate with fluorescence properties similar to those of the well-established molten globule or I form was measured to be -70 ml/mol. Complete unfolding of the protein by pressure at pH 4.2 revealed an upper limit for the unfolding of the intermediate of -61 ml/mol. At 0.3 M guanidine hydrochloride, the entire transition from native to molten globule to unfolded state was observed in the available pressure range below 2.5 kbar. The volume change for the N-->I transition is relatively large and does not correlate well with the changes in relative hydration for these transitions derived from measurements of the changes in heat capacity, consistent with the previously observed lack of correlation between the m-value for denaturant-induced transitions and the measured volume change of unfolding for cooperativity mutants of staphylococcal nuclease (Frye et al. 1996. Biochemistry. 35:10234-10239). Our results support the hypothesis that the volume change associated with the hydration of protein surface upon unfolding may involve both positive and negative underlying contributions that effectively cancel, and that the measured volume changes for protein structural transitions arise from another source, perhaps the elimination of void volume due to packing defects in the structured chains. PMID:9649407

  7. Pressure-induced phase transitions of β-type pyrochlore CsTaWO6

    DOE PAGES

    Zhang, F. X.; Tracy, C. L.; Shamblin, J.; ...

    2016-09-30

    The β-type pyrochlore CsTaWO6 was studied by synchrotron X-ray diffraction (XRD) and Raman scattering methods up to pressures of 43 GPa using a diamond anvil cell (DAC). With increasing pressure, the cubic pyrochlore in space group of Fd-3¯m with combining macron]m transforms to an orthorhombic structure (space group: Pnma) at 5.9 GPa and then to a monoclinic structure (space group: P21/c) at ~18 GPa. The structural evolution in CsTaWO6 is a continuous process and experimental results suggest that the initial cubic phase has a tetragonal distortion at ambient conditions. Both XRD and Raman measurements indicate that the pressure-induced phase transitionsmore » in CsTaWO6 are reversible. Lastly, these results may provide a structural explanation of previous experimental resistivity measurement results for the isostructural superconductor K(Cs)Os2O6 at high pressure conditions.« less

  8. Pressure induced high spin-low spin transition in FeSe superconductor studied by x-ray emission spectroscopy and ab initio calculations

    SciTech Connect

    Kumar, Ravhi S.; Zhang, Yi; Xiao, Yuming; Baker, Jason; Cornelius, Andrew; Veeramalai, Sathishkumar; Chow, Paul; Chen, Changfeng; Zhao, Yusheng

    2011-09-20

    FeSe is a simple binary system in the iron based superconducting family and exhibits a significant pressure induced increase in the superconducting transition temperature (T{sub c}). In addition to pressure effect, spin fluctuations, magnetic ordering, and crystal structure all play vital roles in altering T{sub c}. Even though various experiments and theoretical simulations explain the connection among them and superconductivity, the interplay between these important parameters is still not clearly understood. Here, we report the pressure effect on the spin state of Fe in FeSe superconductor studied using synchrotron x-ray emission spectroscopy at ambient and low temperatures down to 8 K near T{sub c}. Pressure induced high spin to low spin transition was observed at both ambient and low temperatures with continuous suppression of Fe magnetic moments under increasing pressure. The spin transition is closely related to the pressure induced tetragonal to orthorhombic structural transition.

  9. Ab initio molecular-dynamics study of pressure-induced glass-to-crystal transitions in the sodium system

    NASA Astrophysics Data System (ADS)

    Aoki, Masaru I.; Tsumuraya, Kazuo

    1997-08-01

    We study pressure-induced glass-to-crystal transitions in the sodium system. We apply an order-N ab initio molecular-dynamics (MD) method to study the transition. We use an isothermal-isobaric condition with an orbital-free density functional. The system contains 128 atoms in a supercell. We simulate the system at temperatures higher and lower than the glass-transition temperature Tg=120 K. At 50 K the pressure enhances the onset of crystallization from the glass. The system crystallizes at pressures greater than 2.75 GPa during which the crystalline atoms appear after the complete annihilation of the icosahedral clusters. At 290 K the system crystallizes at 10-3 GPa, during which the atoms appear before the annihilation of the clusters. The application of 1 GPa at this temperature retards the crystallization which is consistent with experiments on metallic glasses. Crystallization occurs after the clusters annihilate completely which is the same feature as the transitions at 50 K. The existence of the clusters disturbs the crystallization at high pressures irrespective of temperature. The icosahedral clusters are unstable and transform to other clusters at high pressures, although the clusters are elastically stable and the hardest within +/-0.07 GPa at 0 K [Masaru I. Aoki and Kazuo Tsumuraya, J. Chem. Phys. 104, 6719 (1996)]. The MD methods with the empirical pair potential is found to be insufficient to simulate the transition in this system.

  10. A Raman scattering study of pressure-induced phase transitions in nanocrystalline Bi2MoO6

    NASA Astrophysics Data System (ADS)

    Mączka, M.; Paraguassu, W.; Macalik, L.; Freire, P. T. C.; Hanuza, J.; Mendes Filho, J.

    2011-02-01

    Lattice dynamics calculations and a high-pressure Raman scattering study of nanocrystalline Bi2MoO6, a member of the bismuth-layered Aurivillius family of ferroelectrics, are presented. These studies showed the onset of two reversible second-order or weakly first-order phase transitions near 2.5 and 4.5 GPa as well as some subtle structural changes at 8.2 GPa. Symmetry increases upon application of pressure and the first phase transition involves, most likely, the loss of the MoO6 tilt mode around a pseudo-tetragonal axis. The second phase transition is associated with the instability of a low wavenumber mode, which behaves as a soft mode. This soft mode most likely corresponds to the polar Eu mode of the tetragonal I4/mmm aristotype and Bi2MoO6 transforms at 4.5 GPa into the centrosymmetric orthorhombic phase. The sequence of the pressure-induced phase transitions in nanocrystalline Bi2MoO6 is similar to that observed for bulk Bi2WO6 but the critical pressures are significantly lower for the molybdenum compound. Our results also show that the critical pressure of the first phase transition is slightly lower for the nanocrystalline Bi2MoO6 (2.5 GPa) than for the microcrystalline (bulk) Bi2MoO6 (2.8 GPa).

  11. Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe.

    PubMed

    Rahman, Gul; Kim, In Gee; Freeman, Arthur J

    2012-03-07

    External pressure driven phase transitions of FeSe are predicted using ab initio calculations. The calculations reveal that α-FeSe makes transitions to NiAs-type, MnP-type, and CsCl-type FeSe. Transitions from NiAs-type to MnP-type and CsCl-type FeSe are also predicted. MnP-type FeSe is also found to be able to transform to CsCl-type FeSe, which is easier from α-FeSe than the transition to MnP-type FeSe, but comparable to the transition from NiAs-type FeSe. The calculated electronic structures show that all phases of FeSe are metallic, but the ionic interaction between Fe-Se bonds becomes stronger and the covalent interaction becomes weaker when the structural phase transition occurs from α-FeSe to the other phases of FeSe. The experimentally observed decrease in T(c) of superconducting α-FeSe at high pressure may be due to a structural/magnetic instability, which exists at high pressure. The results suggest an increase of the T(c) of α-FeSe if such phase transitions are frustrated by suitable methods.

  12. Pressure induced phase transition in CeN with NaCl-type structure

    NASA Astrophysics Data System (ADS)

    Dubey, R.; Singh, S.; Sarwan, M.

    2015-02-01

    We have expressed the Gibbs free energy for CeN compound as a function of pressure and charge transfer through improved interaction potential model (IIPM). The lattice energy in it has been represented by an IIPM which include Coulomb interaction, three body interaction, polarizability effect and overlap repulsive interaction. The phase transition pressure and relative compression reveal that this compound shows a B1-B2 phase transition and this approach are found to be the experimental data in future. The phase transition pressures and volume collapses obtained from this model show a generally good agreement with available results.

  13. Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl4

    SciTech Connect

    Liu, Hanyu; Tse, John S.; Hu, Michael Y.; Bi, Wenli; Zhao, Jiyong; Alp, E. Ercan; Pasternak, Moshe; Taylor, R. Dean; Lashley, Jason C.

    2015-10-27

    The pressure-induced amorphization and subsequent recrystallization of SnI4 have been investigated using first principles molecular dynamics calculations together with high-pressure 119Sn nuclear resonant inelastic x-ray scattering measurements. Above ~8 GPa, we observe a transformation from an ambient crystalline phase to an intermediate crystal structure and a subsequent recrystallization into a cubic phase at ~64 GPa. The crystalline-to-amorphous transition was identified on the basis of elastic compatibility criteria. The measured tin vibrational density of states shows large amplitude librations of SnI4 under ambient conditions. Although high pressure structures of SnI4 were thought to be determined by random packing of equal-sized spheres, we detected electron charge transfer in each phase. As a result, this charge transfer results in a crystal structure packing determined by larger than expected iodine atoms. (C) 2015 AIP Publishing LLC.

  14. Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of SnI{sub 4}

    SciTech Connect

    Liu, H.; Tse, J. S.; Hu, M. Y.; Bi, W.; Zhao, J.; Alp, E. E.; Pasternak, M.; Taylor, R. D.; Lashley, J. C.

    2015-10-28

    The pressure-induced amorphization and subsequent recrystallization of SnI{sub 4} have been investigated using first principles molecular dynamics calculations together with high-pressure {sup 119}Sn nuclear resonant inelastic x-ray scattering measurements. Above ∼8 GPa, we observe a transformation from an ambient crystalline phase to an intermediate crystal structure and a subsequent recrystallization into a cubic phase at ∼64 GPa. The crystalline-to-amorphous transition was identified on the basis of elastic compatibility criteria. The measured tin vibrational density of states shows large amplitude librations of SnI{sub 4} under ambient conditions. Although high pressure structures of SnI{sub 4} were thought to be determined by random packing of equal-sized spheres, we detected electron charge transfer in each phase. This charge transfer results in a crystal structure packing determined by larger than expected iodine atoms.

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

    NASA Astrophysics Data System (ADS)

    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.

  16. Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys

    DOE PAGES

    Zhang, Fuxiang; Zhao, Shijun; Jin, Ke; ...

    2017-01-04

    In this research, pressure-induced phase transition from the fcc to a hexagonal close-packed (hcp) structure wasfound in NiCoCrFe solid solution alloy starting at 13.5 GPa. The phase transition is very sluggish and the transition did not complete at ~ 40 GPa. The hcp structure is quenchable to ambient pressure. Only a very small amount (<5%) of hcp phase was found in the isostructural NiCoCr ternary alloy up to the pressure of 45 GPa and no obvious hcp phase was found in NiCoCrFePd system till to 74 GPa. Ab initio Gibbs free energy calculations indicated the energy differences between the fccmore » and the hcp phases for the three alloys are very small, but they are sensitive to temperature. Finally, the critical transition pressure in NiCoCrFe varies from 1 GPa at room temperature to 6 GPa at 500 K.« less

  17. Ab Initio Study on Pressure-Induced Phase Transition in LaCu3Fe4O12

    NASA Astrophysics Data System (ADS)

    Isoyama, Keisuke; Toyoda, Masayuki; Yamauchi, Kunihiko; Oguchi, Tamio

    2015-03-01

    The electronic structure and magnetic ordering in LaCu3Fe4O12 are theoretically studied by means of ab initio calculations. To clarify the microscopic mechanism for the experimentally observed phase transitions induced both by pressure and temperature, the cell-volume dependence of total energy is calculated. It is found that the electronic structure changes from insulating to metallic as the Cu valence shifts from nonmagnetic Cu3+ (S = 0) to spin-polarized Cu2+ (S = 1/2) at the transition pressure (or temperature). The electronic state of Cu is important since it is coupled with the metallicity of the electronic structure via the inter-site charge transfer. The pressure-induced phase transition in LaCu3Fe4O12 is explained by the difference in the bulk modulus between the insulating ground state and the metallic high-pressure phase. The mechanism for the temperature-induced phase transition is also proposed in terms of the magnetic configurational entropy of the magnetic moment of Cu spins.

  18. Ambient-temperature high-pressure-induced ferroelectric phase transition in CaMnTi2O6

    NASA Astrophysics Data System (ADS)

    Ruiz-Fuertes, J.; Bernert, T.; Zimmer, D.; Schrodt, N.; Koch-Müller, M.; Winkler, B.; Bayarjargal, L.; Popescu, C.; MacLeod, S.; Glazyrin, K.

    2017-09-01

    The ferroelectric to paraelectric phase transition of multiferroic CaMnTi2O6 has been investigated at high pressures and ambient temperature by second-harmonic generation (SHG), Raman spectroscopy, and powder and single-crystal x-ray diffraction. We have found that CaMnTi2O6 undergoes a pressure-induced structural phase transition (P 42m c →P 42/n m c ) at ˜7 GPa to the same paraelectric structure found at ambient pressure and Tc=630 K . The continuous linear decrease of the SHG intensity that disappears at 7 GPa and the existence of a Raman active mode at 244 cm-1 that first softens up to 7 GPa and then hardens with pressure are used to discuss the nature of the phase transition of CaMnTi2O6 , for which a d Tc/d P =-48 K/GPa has been found. Neither a volume contraction nor a change in the normalized pressure on the Eulerian strain is observed across the phase transition with all the unit-cell volume data following a second-order Birch-Murnaghan equation of state with a bulk modulus of B0=182.95 (2 ) GPa .

  19. Pressure-induced Td to 1T' structural phase transition in WTe2

    SciTech Connect

    Zhou, Yonghui; Chen, Xuliang; Li, Nana; Zhang, Ranran; Wang, Xuefei; An, Chao; Zhou, Ying; Pan, Xingchen; Song, Fengqi; Wang, Baigeng; Yang, Wenge; Yang, Zhaorong; Zhang, Yuheng

    2016-11-21

    WTe2 is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe2. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T' with space group of P21/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cell volume by ~20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.

  20. Pressure-induced Td to 1T′ structural phase transition in WTe{sub 2}

    SciTech Connect

    Zhou, Yonghui; Chen, Xuliang E-mail: zryang@issp.ac.cn; Zhang, Ranran; Wang, Xuefei; An, Chao; Zhou, Ying; Li, Nana; Pan, Xingchen; Song, Fengqi; Wang, Baigeng; Yang, Wenge; Yang, Zhaorong E-mail: zryang@issp.ac.cn; Zhang, Yuheng

    2016-07-15

    WTe{sub 2} is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe{sub 2}. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T′ with space group of P2{sub 1}/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cell volume by ∼20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.

  1. Pressure Induced Phase Transitions In SmVO{sub 4}: An In-Situ Raman Study

    SciTech Connect

    Patel, Nishant N.; Garg, Alka B.; Meenakshi, S.; Pandey, K. K.; Sharma, S. M.; Wani, B. N.

    2010-12-01

    High pressure room temperature Raman investigation on SmVO{sub 4} was carried out up to 19 GPa. The ambient zircon phase was observed to remain stable up to 5.8 GPa. At higher pressure two structural phase transitions were observed at 6.8 GPa and 15.9 GPa respectively. The second phase transition was found to be reversible whereas the intermediate phase was retained on complete pressure release.

  2. Pressure-induced phase transitions in Al{sub 2}(WO{sub 4}){sub 3}

    SciTech Connect

    Garg, Nandini . E-mail: nandini@magnum.barc.ernet.in; Panchal, Vinod; Tyagi, A.K.; Sharma, Surinder M.

    2005-04-15

    The high pressure behavior of aluminum tungstate [Al{sub 2}(WO{sub 4}){sub 3}] has been investigated up to {approx}18GPa with the help of Raman scattering studies. Our results confirm the recent observations of two reversible phase transitions below 3GPa. In addition, we find that this compound undergoes two more phase transitions at {approx}5.3 and {approx}6GPa before transforming irreversibly to an amorphous phase at {approx}14GPa.

  3. Pressure-induced phase transitions in the CdC r2S e4 spinel

    NASA Astrophysics Data System (ADS)

    Efthimiopoulos, I.; Liu, Z. T. Y.; Kucway, M.; Khare, S. V.; Sarin, P.; Tsurkan, V.; Loidl, A.; Wang, Y.

    2016-11-01

    We have conducted high-pressure x-ray diffraction and Raman spectroscopic studies on the CdC r2S e4 spinel at room temperature up to 42 GPa. We have resolved three structural transitions up to 42 GPa, i.e., the starting F d 3 ¯m phase transforms at ˜11 GPa into a tetragonal I 41/a m d structure, an orthorhombic distortion was observed at ˜15 GPa , whereas structural disorder initiates beyond 25 GPa. Our ab initio density functional theory studies successfully reproduced the observed crystalline-to-crystalline structural transitions. In addition, our calculations propose an antiferromagnetic ordering as a potential magnetic ground state for the high-pressure tetragonal and orthorhombic modifications, compared with the starting ferromagnetic phase. Furthermore, the computational results indicate that all phases remain insulating in their stability pressure range, with a direct-to-indirect band gap transition for the F d 3 ¯m phase taking place at 5 GPa. We attempted also to offer an explanation behind the peculiar first-order character of the F d 3 ¯m (cubic ) →I 41/a m d (tetragonal) transition observed for several relevant Cr spinels, i.e., the sizeable volume change at the transition point, which is not expected from space group symmetry considerations. We detected a clear correlation between the cubic-tetragonal transition pressures and the next-nearest-neighbor magnetic exchange interactions for the Cr-bearing sulfide and selenide members, a strong indication that the cubic-tetragonal transitions in these systems are principally governed by magnetic effects.

  4. Pressure-induced phase transitions of hexagonal perovskite-like oxides

    SciTech Connect

    Aoba, Tomoya; Tiittanen, Taneli; Suematsu, Hisayuki; Karppinen, Maarit

    2016-01-15

    We have stabilized two new cubic (3C structured) A{sub 2}B′B′′O{sub 6}-type double-perovskite phases, Ba{sub 2}CoSbO{sub 6} and Ba{sub 2}ZnTeO{sub 6}, by means of a high-pressure heat-treatment of corresponding hexagonal (6H and 12R structured, respectively) non-perovskite phases at 4 GPa and 1000 °C. Similar treatments on hexagonal Ba{sub 2}TiMnO{sub 6} (12R) and Ba{sub 2}NiTeO{sub 6} (12R) phases did not yield the 3C double-perovskite structure but converted the 12R structure to the 6H structure. The pressure-induced phase conversion in each A{sub 2}B′B′′O{sub 6} system apparently goes from the 12R structure towards the 6H and 3C structures with increasing pressure, where the pressure ranges required most likely depend (among other possible factors) on the tolerance factor for the particular combination of A, B′ and B′′. We foresee that yet a number of novel B-site ordered double-perovskite compounds are to be discovered through the high-pressure high-temperature treatment. - Graphical abstract: High-pressure (HP) heat-treatment is an efficient tool to synthesize novel B-site ordered double-perovskite materials. This is demonstrated for two new cubic (3C structured) perovskite phases, Ba{sub 2}CoSbO{sub 6} and Ba{sub 2}ZnTeO{sub 6}, obtained through a HP conversion of corresponding hexagonal (6H and 12R structured, respectively) non-perovskite phases at 4 GPa and 1000 °C. Similar treatments on hexagonal Ba{sub 2}TiMnO{sub 6} (12R) and Ba{sub 2}NiTeO{sub 6} (12R) phases yield the intermediate 6H structure.

  5. In situ observation of the pressure-induced phase transitions of portlandite and influential factors on the pressure response

    NASA Astrophysics Data System (ADS)

    Iizuka, R.; Komatsu, K.; Kagi, H.; Nakano, S.

    2010-12-01

    Pressure-induced structural changes in portlandite, Ca(OH)2, draw attentions as a model system for understanding the behavior of hydrogen bonding in solids. There still remains a discrepancy in the pressure response of portlandite among the previous studies. A crystal-to-crystal phase transition or a pressure-induced amorphization occurs at 8-12 GPa at room temperature in powder samples in various pressure transmitting media [Meade and Jeanloz. 1990; Catalli et al., 2008 etc.], whereas a single crystal transforms to a high-pressure (high-P) form at 6 GPa [Ekbundit et al., 1996]. So far, the relationship between the phase transition mechanism and influential factors as possible driving forces, such as the grain size, the hydrostatic condition and the isotope effect, has not been fully established yet. In this study, pressure-responses of synthesized single crystals and powder of portlandite were investigated using diamond anvil cells under quasi-hydrostatic conditions. Powder samples of Ca(OH)2 were synthesized by dissolving CaO in H2O. Single crystal was obtained by recrystallization from the synthesized powder sample with excess H2O on the glass plates in a desiccator. Raman spectra, IR spectra and X-ray diffraction (XRD) measurements were conducted up to 25 GPa using a 4:1 methanol-ethanol mixture or helium was used as a pressure medium. Applied pressure and the hydrostaticity were estimated by ruby fluorescence. Angle-dispersive powder X-ray diffraction patterns were measured at the beamline 18C, Photon Factory, KEK. Single crystal XRD was measured using a micro focused X-ray diffractometer (MicroMax-007, Rigaku) with confocal multi layer mirrors. Our results show that both the grain size and the hydrostaticity serve independently as influential factors on the phase transition pressure and the process toward the subsequent amorphization. We first observed the difference in the phase transition pressure between Ca(OH)2 and Ca(OD)2 single crystals in helium

  6. Pressure-induced phase transitions and electron spin state changes in iron-bearing spinels

    NASA Astrophysics Data System (ADS)

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

    2011-12-01

    High-pressure phase transitions of iron-bearing oxide compounds such as perovskites and spinels are important for understanding electronic correlation phenomena such as charge transfer, electron hopping, magnetic spin ordering and charge disproportionation in the lower mantle or subduction zone. To examine the Jahn-Teller transition and electron spin state change of Fe3O4 (I), Fe2TiO4 (I), FeCr2O4 (N) and Fe2SiO4 (N) spinels, we executed x-ray single-crystal and powder diffraction (XRD), x-ray emission spectroscopy (XES) and Raman scattering experiments using diamond cells and synchrotron radiation at ambient and high temperature under pressure up to 90 GPa. (I and N represent inverse spinel and normal spinel). [Jahn-Teller effect] Fe2TiO4 and FeCr2O4 transform from cubic (Fd3m) to tetragonal (I41/amd) with c/a<1.0 and become orthorhombic (Cmcm) due to the Jahn-Teller effect on Fe2+ (3d6) at the tetrahedral site [1]. The transition to the orthorhombic post-spinel structure at high pressures is confirmed. The transition pressures decrease from 27 GPa (Fe3O4) to 12 GPa (Fe2TiO4) in the solid solution Fe3-xTixO4 with increasing Ti content. FeCr2O4 also transforms to tetragonal at 28 GPa. These three spinels are partly composed of Fe2+ in the tetrahedral site, in which the spin configuration changes from e(3)t2(3 ) to e(4)t2(2) . [High-low spin transition] XES reveals the spin transition from high spin (HS) to low spin (LS). The transition pressures of Fe3O4, Fe2TiO4, and Fe2SiO4 are 22 GPa, 18 GPa and over 80 GPa, respectively. The HS-LS transition does not directly induce their structure transitions due to the enormous reduction in iron ionic radius. However, FeCr2O4 does not show the HS-LS transition. Present XES experiment proves that Fe3+ or Fe2+ in the octahedral site induces the spin transition at quite low pressures below 25 GPa. [Structure transition] Post-spinel structures transitions have been paid a large attention for mantle science [2]. Post-spinel high

  7. Pressure-induced structural transition in chalcopyrite ZnSiP2

    NASA Astrophysics Data System (ADS)

    Bhadram, Venkata S.; Krishna, Lakshmi; Toberer, Eric S.; Hrubiak, Rostislav; Greenberg, Eran; Prakapenka, Vitali B.; Strobel, Timothy A.

    2017-05-01

    The pressure-dependent phase behavior of semiconducting chalcopyrite ZnSiP2 was studied up to 30 GPa using in situ X-ray diffraction and Raman spectroscopy in a diamond-anvil cell. A structural phase transition to the rock salt type structure was observed between 27 and 30 GPa, which is accompanied by soft phonon mode behavior and simultaneous loss of Raman signal and optical transmission through the sample. The high-pressure rock salt type phase possesses cationic disorder as evident from broad features in the X-ray diffraction patterns. The behavior of the low-frequency Raman modes during compression establishes a two-stage, order-disorder phase transition mechanism. The phase transition is partially reversible, and the parent chalcopyrite structure coexists with an amorphous phase upon slow decompression to ambient conditions.

  8. Pressure Induced Stripe-Order Antiferromagnetism and First-Order Phase Transition in Fese

    NASA Astrophysics Data System (ADS)

    Wang, P. S.; Sun, S. S.; Cui, Y.; Song, W. H.; Li, T. R.; Yu, Rong; Lei, Hechang; Yu, Weiqiang

    2016-12-01

    To elucidate the magnetic structure and the origin of the nematicity in FeSe, we perform a high-pressure 77Se NMR study on FeSe single crystals. We find a suppression of the structural transition temperature with pressure up to about 2 GPa from the anisotropy of the Knight shift. Above 2 GPa, a stripe-order antiferromagnetism that breaks the spatial fourfold rotational symmetry is determined by the NMR spectra under different field orientations and with temperatures down to 50 mK. The magnetic phase transition is revealed to be first-order type, implying the existence of a concomitant structural transition via a spin-lattice coupling. Stripe-type spin fluctuations are observed at high temperatures, and remain strong with pressure. These results provide clear evidence for strong coupling between nematicity and magnetism in FeSe, and therefore support a universal scenario of magnetic driven nematicity in iron-based superconductors.

  9. Pressure-induced topological phase transitions and strongly anisotropic magnetoresistance in bulk black phosphorus

    NASA Astrophysics Data System (ADS)

    Li, Chun-Hong; Long, Yu-Jia; Zhao, Ling-Xiao; Shan, Lei; Ren, Zhi-An; Zhao, Jian-Zhou; Weng, Hong-Ming; Dai, Xi; Fang, Zhong; Ren, Cong; Chen, Gen-Fu

    2017-03-01

    We report the anisotropic magnetotransport measurement on a noncompound band semiconductor black phosphorus (BP) with magnetic field B up to 16 Tesla applied in both perpendicular and parallel to electric current I under hydrostatic pressures. The BP undergoes a topological Lifshitz transition from band semiconductor to a zero-gap Dirac semimetal state at a critical pressure Pc, characterized by a weak localization-weak antilocalization transition at low magnetic fields and the emergence of a nontrivial Berry phase of π detected by SdH magneto-oscillations in magnetoresistance curves. In the transition region, we observe a pressure-dependent negative MR only in the B ∥I configuration. This negative longitudinal MR is attributed to the Adler-Bell-Jackiw anomaly (topological E .B term) in the presence of weak antilocalization corrections.

  10. Revisiting pressure-induced phase transition in silicon clathrates using Ge substitution

    DOE PAGES

    Blancon, Jean-Christophe Robert; Machon, Denis; Pischedda, Vittoria; ...

    2016-04-11

    Ba8Si39Ge7 and Ba8Si29Ge17 have been studied at high pressure using x-ray diffraction and x-ray absorption spectroscopy (XAS) at the Ge K edge. In Ba8Si39Ge7, a transition is observed similar to the one in Ba8Si46, apparently isostructural. However, the XAS data analysis shows that the transformation is related to the off-centering of the Ba atoms. A theoretical model based on a Landau potential suggests that this transition is second order, with a symmetry-breaking mechanism related to the Ba displacement probably initiated by the vacancy creation or local distortion predicted theoretically. Lastly, this analysis gives a coherent picture of the phase transitionmore » mechanism. In the case of Ba8Si29Ge17, such phase transition is not observed as the Ba atoms appear already off-center at ambient pressure.« less

  11. Pressure-induced volume collapse and structural phase transitions in SrRuO{sub 3}

    SciTech Connect

    Zhernenkov, Mikhail; Fabbris, Gilberto; Chmaissem, Omar; Mitchell, J.F.; Zheng, H.; Haskel, Daniel

    2013-09-15

    We report on the low temperature (6 K) structural properties of SrRuO{sub 3} under quasi-hydrostatic pressure studied by synchrotron X-ray powder diffraction in a diamond anvil cell. First principle calculations predict a first-order perovskite (Pv) to post-perovskite (pPv) phase transition at ∼40 GPa accompanied by a 1.9% volume collapse. Our results rule out the occurrence of a pPv phase to 54 GPa. Instead, we find a Pv to monoclinic to triclinic sequence of phase transitions. The monoclinic to triclinic phase transition at ∼38 GPa is accompanied by a 3.5% volume collapse. X-ray absorption spectroscopy indicates that this volume collapse is not accompanied by a change in Ru valence state. Our results should help guide improvements to theoretical treatments of this and other correlated d-electron systems based on density functional theory. - Graphical abstract: Unit cell volume as a function of pressure (T=6 K). Black squares and red circles correspond to Ne and He pressure media, respectively. Blue dashed lines are fit to the data before the volume collapse using a second-order Birch–Murnaghan equation of state excluding (lower curve) and including (upper curve) neutron diffraction data for the low temperature, ambient pressure volume. Dashed lines denote structural phase boundaries. Display Omitted - Highlights: • Crystal structure of SrRuO3 was studied under high pressure up to 54 GPa. • Pv to monoclinic to triclinic sequence of phase transitions was observed. • Transition to triclinic phase at ∼38 GPa is accompanied by a 3.5% volume collapse. • Volume collapse in SrRuO3 is not driven by a change in Ru valence state. • Pv-to-pPv phase transition predicted by DFT at 40 Gpa is not observed up to 54 GPa.

  12. Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition.

    PubMed

    Glazyrin, K; Pourovskii, L V; Dubrovinsky, L; Narygina, O; McCammon, C; Hewener, B; Schünemann, V; Wolny, J; Muffler, K; Chumakov, A I; Crichton, W; Hanfland, M; Prakapenka, V B; Tasnádi, F; Ekholm, M; Aichhorn, M; Vildosola, V; Ruban, A V; Katsnelson, M I; Abrikosov, I A

    2013-03-15

    We discover that hcp phases of Fe and Fe(0.9)Ni(0.1) undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound velocity, c/a lattice parameter ratio, and Mössbauer center shift observed in our experiments. First-principles simulations within the dynamic mean field approach demonstrate that the transition is induced by many-electron effects. It is absent in one-electron calculations and represents a clear signature of correlation effects in hcp Fe.

  13. Revisiting pressure-induced phase transition in silicon clathrates using Ge substitution

    SciTech Connect

    Blancon, Jean-Christophe Robert; Machon, Denis; Pischedda, Vittoria; Debord, Regis; Toulemonde, Pierre; Le Floch, Sylvie; Pascarelli, Sakura; Melinon, Patrice; San-Miguel, Alfonso

    2016-04-11

    Ba8Si39Ge7 and Ba8Si29Ge17 have been studied at high pressure using x-ray diffraction and x-ray absorption spectroscopy (XAS) at the Ge K edge. In Ba8Si39Ge7, a transition is observed similar to the one in Ba8Si46, apparently isostructural. However, the XAS data analysis shows that the transformation is related to the off-centering of the Ba atoms. A theoretical model based on a Landau potential suggests that this transition is second order, with a symmetry-breaking mechanism related to the Ba displacement probably initiated by the vacancy creation or local distortion predicted theoretically. Lastly, this analysis gives a coherent picture of the phase transition mechanism. In the case of Ba8Si29Ge17, such phase transition is not observed as the Ba atoms appear already off-center at ambient pressure.

  14. Revisiting pressure-induced phase transition in silicon clathrates using Ge substitution

    NASA Astrophysics Data System (ADS)

    Blancon, J.-C.; Machon, D.; Pischedda, V.; Debord, R.; Toulemonde, P.; Le Floch, S.; Pascarelli, S.; Mélinon, P.; San-Miguel, A.

    2016-04-01

    B a8S i39G e7 and B a8S i29G e17 have been studied at high pressure using x-ray diffraction and x-ray absorption spectroscopy (XAS) at the Ge K edge. In B a8S i39G e7 , a transition is observed similar to the one in B a8S i46 , apparently isostructural. However, the XAS data analysis shows that the transformation is related to the off-centering of the Ba atoms. A theoretical model based on a Landau potential suggests that this transition is second order, with a symmetry-breaking mechanism related to the Ba displacement probably initiated by the vacancy creation or local distortion predicted theoretically. This analysis gives a coherent picture of the phase transition mechanism. In the case of B a8S i29G e17 , such phase transition is not observed as the Ba atoms appear already off-center at ambient pressure.

  15. A pressure-induced, magnetic transition in pyrrhotite: Implications for the formation pressure of meteorites and diamonds

    NASA Astrophysics Data System (ADS)

    Gilder, S. A.; Egli, R.; Hochleitner, R.; Roud, S. C.; Volk, M.; Le Goff, M.; de Wit, M.

    2010-12-01

    Meteorites and diamonds encounter high-pressures during their geologic histories. These materials commonly contain magnetic inclusions of pyrrhotite, and because magnetic properties are sensitive to strain, pyrrhotite can potentially record the shock or formation pressures of its host. Moreover, pyrrhotite undergoes a pressure-induced phase transition between 1.6 and 6.2 GPa, but the magnetic signature of this transition is poorly known. Here we report magnetic measurements performed at high-pressures on single and multi-domain pyrrhotite. A magnetic hysteresis model based on our observations suggests that multidomain pyrrhotite transforms into single domain-like material, and once in the single domain state, hysteresis loops become progressively squarer and then squatter with increasing pressure, until they ultimately collapse approaching the paramagnetic state at the transition. The ratio of the bulk magnetic coercive force to magnetic remanence for pure pyrrhotite is reversible with pressure and follows a logarithmic law as a function of pressure, which can be used as a magnetic barometer for natural systems.

  16. Theoretical investigation of pressure-induced structural transitions in americium using GGA+U and hybrid density functional theory methods

    NASA Astrophysics Data System (ADS)

    Verma, Ashok K.; Modak, P.; Sharma, Surinder M.; Svane, A.; Christensen, N. E.; Sikka, S. K.

    2013-07-01

    First-principles calculations have been performed for americium (Am) metal using the generalized gradient approximation + orbital-dependent onsite Coulomb repulsion via Hubbard interaction (GGA+U) and hybrid density functional theory (HYB-DFT) methods to investigate various ground state properties and pressure-induced structural transitions. Both methods yield equilibrium volume and bulk modulus in good agreement with the experimental results. The GGA+spin orbit coupling+U method reproduced all structural transitions under pressure correctly, but the HYB-DFT method failed to reproduce the observed Am-I to Am-II transition. Good agreement was found between calculated and experimental equations of states for all phases, but the first three phases need larger U (α) parameters (where α represents the fraction of Hartree-Fock exchange energy replacing the DFT exchange energy) than the fourth phase in order to match the experimental data. Thus, neither the GGA+U nor the HYB-DFT methods are able to describe the energetics of Am metal properly in the entire pressure range from 0 GPa to 50 GPa with a single choice of their respective U and α parameters. Low binding-energy peaks in the experimental photoemission spectrum at ambient pressure relate, for some parameter choices, well to peak positions in the calculated density of states function of Am-I.

  17. First-principles study of pressure-induced structural phase transitions in MnF2.

    PubMed

    López-Moreno, S; Romero, A H; Mejía-López, J; Muñoz, A

    2016-12-07

    In this work we report a complete structural and magnetic characterization of crystalline MnF2 under pressure obtained using first principle calculations. Density functional theory was used as the theoretical framework, within the generalized gradient approximation plus the Hubbard formalism (GGA+U) necessary to describe the strong correlations present in this material. The vibrational, the magnetic exchange couplings and the structural characterization of MnF2 in the rutile ground state structure and potential high pressure phases are reported. The quasiharmonic approximation has been used to obtain the free energy, which at the same time is used to evaluate the different structural transitions at 300 K. Based on previous theoretical and experimental studies on AF2 compounds, ten different structural candidates were considered for the high pressure regime, which led us to propose a path for the MnF2 structural transitions under pressure. As experimental pressure settings can lead to non-hydrostatic conditions, we consider hydrostatic and non-hydrostatic strains in our calculations. According to our results we found the following sequence for the pressure-driven structural phase transition in MnF2: rutile (P42/mnm) → α-PbO2-type (Pbcn) → dist. HP PdF2-type (Pbca) → dist. fluorite (I4/mmm) → cotunnite (Pnma). This structural path is correlated with other phase transitions reported on other metal rutile fluorides. In particular, we found that our proposed structural phase transition sequence offers an explanation of the different paths observed in the literature by taking into account the role of the hydrostatic conditions. In order to get a deep understanding of the modifications of MnF2 under pressure, we have analyzed the pressure evolution of the structural, vibrational, electronic, and magnetic properties for rutile and for each of the high pressure phases.

  18. Pressure-induced normal-incommensurate and incommensurate-commensurate phase transitions in CrOCl

    PubMed Central

    Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Hanfland, Michael; Liermann, Hanns-Peter; van Smaalen, Sander

    2015-01-01

    The high-pressure behavior of layered CrOCl is shown to be governed by non-bonded interactions between chlorine atoms in relation to a rigid framework composed of Cr and O atoms. The competition between optimizing intra- and interlayer Cl–Cl distances and the general trend towards denser packing defines a novel mechanism for high-pressure phase transitions of inorganic materials. CrOCl possesses an incommensurate phase for 16–51 GPa. Single-crystal x-ray diffraction in a diamond anvil cell provides an accurate description of the evolution of the incommensurate wave with pressure. It thus demonstrates a continuous increase of the amplitude up to 30 GPa, followed by a decrease of the wavelength until a lock-in transition occurs at 51 GPa. PMID:25999303

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

    SciTech Connect

    Bordin, José Rafael; Krott, Leandro B. Barbosa, Marcia C.

    2014-10-14

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

  20. Pressure-Induced Phase Transition in a Molecule-Based Magnet with Interpenetrating Sublattices

    SciTech Connect

    Fishman, Randy Scott; Shum, William W.; Miller, Joel S.

    2010-01-01

    The molecule-based magnet [Ru2(O2CMe)4]3[Cr(CN)6] contains two interpenetrating sublattices with each sublattice moment confined by anisotropy to a cubic diagonal. At ambient pressure, a field of about 850 Oe rotates the antiferromagnetically-coupled sublattice moments towards the field direction, producing a wasp-waisted magnetization curve. Up to 7 kbar, the sublattice moments increase with pressure due to the enhanced exchange coupling between the Cr and Ru2 spins on each sublattice. Above 7 kbar, the sublattice moment drops by about half and the the linear susceptibility of each sublattice along the cubic diagonal increases dramatically. The most likely explanation for this phase transition is that a high- to low-spin transition on each Ru2 complex reverses and lowers the net spin of each sublattice.

  1. Pressure-induced phase transition in SrF2: A Raman study

    NASA Astrophysics Data System (ADS)

    Kourouklis, G. A.; Anastassakis, E.

    1986-07-01

    Measurements of Raman scattering under hydrostatic pressure in SrF2 show that the β-->α phase transition, common to fluorite structures, occurs around 5.0 GPa at 300 K. Symmetry assignment of phonons in the α phase is based on a comparison to other fluorite crystals. Hysteresis phenomena are observed and discussed. Anharmonic processes are shown to be small but not negligible.

  2. Theoretical study of the pressure-induced topological phase transition in LaSb

    NASA Astrophysics Data System (ADS)

    Guo, Peng-Jie; Yang, Huan-Cheng; Liu, Kai; Lu, Zhong-Yi

    2017-08-01

    By using first-principles electronic structure calculations, we find that material LaSb with extreme magnetoresistance (XMR) undergoes a topological phase transition without breaking any symmetry under a hydrostatic pressure applied between 3 and 4 GPa; meanwhile, the electron-hole compensation remains in its electronic band structure. This makes LaSb an ideal platform for studying what role the topological property plays in the XMR phenomenon, in addition to the electron-hole compensation.

  3. Pressure Induced Stripe-Order Antiferromagnetism and First-Order Phase Transition in FeSe.

    PubMed

    Wang, P S; Sun, S S; Cui, Y; Song, W H; Li, T R; Yu, Rong; Lei, Hechang; Yu, Weiqiang

    2016-12-02

    To elucidate the magnetic structure and the origin of the nematicity in FeSe, we perform a high-pressure ^{77}Se NMR study on FeSe single crystals. We find a suppression of the structural transition temperature with pressure up to about 2 GPa from the anisotropy of the Knight shift. Above 2 GPa, a stripe-order antiferromagnetism that breaks the spatial fourfold rotational symmetry is determined by the NMR spectra under different field orientations and with temperatures down to 50 mK. The magnetic phase transition is revealed to be first-order type, implying the existence of a concomitant structural transition via a spin-lattice coupling. Stripe-type spin fluctuations are observed at high temperatures, and remain strong with pressure. These results provide clear evidence for strong coupling between nematicity and magnetism in FeSe, and therefore support a universal scenario of magnetic driven nematicity in iron-based superconductors.

  4. Pressure induced tetragonal to monoclinic transition in RbN3 studied from first principles theory

    NASA Astrophysics Data System (ADS)

    Vaitheeswaran, G.; Babu, K. Ramesh

    2014-04-01

    Alkali metal azides are well known for their application as explosives and gas generators. They are used as precursors in synthesis of polymeric nitrogen, an ultimate green high energy density material. Among the alkali metal azides, rubidium azide RbN3 crystallizes in tetragonal structure with linear azide ions arranged in layers and binds through weak dispersive interactions. In this present work, we have studied the structural stability, electronic structure and optical properties of solid RbN3 by using van der Waals corrected density functional theory. We find that the ambient tetragonal structure undergoes a structural transition to monoclinic structure at 0.72 GPa, which is in good agreement with the experimental transition pressure of less than 1 GPa. The phonon frequencies at the gamma point are calculated and found that the lattice mode Eg softens under pressure which may supports the structural phase transition. The electronic band structure and optical properties are calculated by using Tran Blaha-modified Becke Johnson (TB-mBJ) functional and found that solid RbN3 is an insulator with a gap of 5.976 eV and the optical absorption starts with the UV light of wave length 207.5 nm.

  5. Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

    SciTech Connect

    Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; Wang, Shibing; Lin, Yu; Zeng, Qiaoshi; Xu, Gang; Liu, Zhenxian; Solanki, G. K.; Patel, K. D.; Cui, Yi; Hwang, Harold Y.; Mao, Wendy L.

    2015-06-19

    Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe2 up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides.

  6. Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

    DOE PAGES

    Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; ...

    2015-06-19

    Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe2 up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe2 possesses highly tunablemore » transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides.« less

  7. The atomistic simulation of pressure-induced phase transition in uranium mononitride

    NASA Astrophysics Data System (ADS)

    Tseplyaev, V. I.; Starikov, S. V.

    2015-11-01

    Phase transition in uranium mononitride (UN) at high pressure has been studied using molecular dynamics. At low pressure, UN has the cubic structure like NaCl (with the space group Fm3̅m). The research based on Gibbs energy calculation shows that cubic UN turns into rhombohedral face-centered structure (with the space group R3̅m) at pressure about 32 GPa. It is shown that parameters of R3̅m-structure change at increasing of the pressure. At various pressures, the parameters of structures with isotropic stress tensor are different.

  8. Pressure induced phase transition and thermo-physical properties in LuX (X = N, P)

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

    Detailed total energy calculations have been performed in lutetium pnictides (LuX, where X = N, P) to understand their high pressure structural stability. In LuN, the ambient rocksalt type structure (B1 phase) transforms to a tetragonal structure (B10 phase) at ˜240 GPa; whereas in LuP the orthorhombic structure (B33, space group Cmcm) emerges as a high pressure structure above 48 GPa. Both the transitions are found to be of first-order type with volume discontinuities of ˜6% and 8.2%, respectively. The high pressure phases B10 and B33 are found to be stable up to 400 GPa, respectively. Further, the structural stability predicted from static lattice calculations has been supported by lattice dynamical stability analysis. The present calculations rule out the B1 to B2 (CsCl type) structural phase transitions predicted to occur at 241 GPa in LuN and at 98 GPa in LuP by previous all-electron calculations (Gupta and Bhat 2013 J. Mol. Model 19 5343-54). The temperature dependence of several thermo-physical properties such as volume, bulk modulus, specific heat and thermal expansion coefficient of the rocksalt structure of these compounds calculated in the present study, using quasi-harmonic approximation, awaits confirmation by experimental studies.

  9. Spiral magnetic order and pressure-induced superconductivity in transition metal compounds

    NASA Astrophysics Data System (ADS)

    Wang, Yishu; Feng, Yejun; Cheng, J.-G.; Wu, W.; Luo, J. L.; Rosenbaum, T. F.

    2016-10-01

    Magnetic and superconducting ground states can compete, cooperate and coexist. MnP provides a compelling and potentially generalizable example of a material where superconductivity and magnetism may be intertwined. Using a synchrotron-based non-resonant X-ray magnetic diffraction technique, we reveal a spiral spin order in MnP and trace its pressure evolution towards superconducting order via measurements in a diamond anvil cell. Judging from the magnetostriction, ordered moments vanish at the quantum phase transition as pressure increases the electron kinetic energy. Spins remain local in the disordered phase, and the promotion of superconductivity is likely to emerge from an enhanced coupling to residual spiral spin fluctuations and their concomitant suppression of phonon-mediated superconductivity. As the pitch of the spiral order varies across the 3d transition metal compounds in the MnP family, the magnetic ground state switches between antiferromagnet and ferromagnet, providing an additional tuning parameter in probing spin-fluctuation-induced superconductivity.

  10. Pressure-Induced Antifluorite-to-Anticotunnite Phase Transition in Lithium Oxide

    SciTech Connect

    Lazicki, A; Yoo, C; Evans, W J; Pickett, W E

    2006-04-12

    Using synchrotron angle-dispersive x-ray diffraction (ADXD) and Raman spectroscopy on samples of Li{sub 2}O pressurized in a diamond anvil cell, we observed a reversible phase change from the cubic antifluorite ({alpha}, Fm-3m) to orthorhombic anticotunnite ({beta}, Pnma) phase at 50({+-}5) GPa at ambient temperature. This transition is accompanied by a relatively large volume collapse of 5.4 ({+-}0.8)% and large hysteresis upon pressure reversal (P{sub down} at {approx} 25 GPa). Contrary to a recent study, our data suggest that the high-pressure {beta}-phase (B{sub o} = 188 {+-} 12 GPa) is substantially stiffer than the low-pressure {alpha}-phase (B{sub o} = 90 {+-} 1 GPa). A relatively strong and pressure-dependent preferred orientation in {beta}-Li{sub 2}O is observed. The present result is in accordance with the systematic behavior of antifluorite-to-anticotunnite phase transitions occurring in the alkali-metal sulfides.

  11. Pressure-induced quantum phase transition in the itinerant ferromagnet UCoGa

    NASA Astrophysics Data System (ADS)

    Míšek, M.; Prokleška, J.; Opletal, P.; Proschek, P.; Kaštil, J.; Kamarád, J.; Sechovský, V.

    2017-05-01

    In this paper, we report the results of a high pressure study of the itinerant 5f-electron ferromagnet UCoGa. The work is focused on probing the expected ferromagnet-to-paramagnet quantum phase transition induced by high pressure and on the general features of the P-T(-H) phase diagram. Diamond anvil cells were employed to measure the magnetization and electrical resistivity under pressures up to ˜ 10 GPa. At ambient pressure, UCoGa exhibits collinear ferromagnetic ordering of uranium magnetic moments μU ˜ 0.74 μB (at 2 K) aligned along the c-axis of the hexagonal crystal structure below Curie temperature TC = 48K. With the application of pressure, gradual decrease of both, TC and the saturated magnetic moment, has been observed up to pressures ˜ 6 GPa. This is followed by a sharp drop of magnetic moment and a sudden disappearance of the magnetic order at the pressure of 6.5 GPa, suggesting a first-order phase transition, as expected for a clean system. The low temperature power law dependence of the electrical resistivity shows distinct anomalies around the ˜ 6 GPa, consistent with the pressure evolution of the magnetic moment and the ordering temperature. The tricritical point of the UCoGa phase diagram is located at approximately ˜ 30K and ˜ 6GPa.

  12. Spiral magnetic order and pressure-induced superconductivity in transition metal compounds

    PubMed Central

    Wang, Yishu; Feng, Yejun; Cheng, J.-G.; Wu, W.; Luo, J. L.; Rosenbaum, T. F.

    2016-01-01

    Magnetic and superconducting ground states can compete, cooperate and coexist. MnP provides a compelling and potentially generalizable example of a material where superconductivity and magnetism may be intertwined. Using a synchrotron-based non-resonant X-ray magnetic diffraction technique, we reveal a spiral spin order in MnP and trace its pressure evolution towards superconducting order via measurements in a diamond anvil cell. Judging from the magnetostriction, ordered moments vanish at the quantum phase transition as pressure increases the electron kinetic energy. Spins remain local in the disordered phase, and the promotion of superconductivity is likely to emerge from an enhanced coupling to residual spiral spin fluctuations and their concomitant suppression of phonon-mediated superconductivity. As the pitch of the spiral order varies across the 3d transition metal compounds in the MnP family, the magnetic ground state switches between antiferromagnet and ferromagnet, providing an additional tuning parameter in probing spin-fluctuation-induced superconductivity. PMID:27708255

  13. Spiral magnetic order and pressure-induced superconductivity in transition metal compounds.

    PubMed

    Wang, Yishu; Feng, Yejun; Cheng, J-G; Wu, W; Luo, J L; Rosenbaum, T F

    2016-10-06

    Magnetic and superconducting ground states can compete, cooperate and coexist. MnP provides a compelling and potentially generalizable example of a material where superconductivity and magnetism may be intertwined. Using a synchrotron-based non-resonant X-ray magnetic diffraction technique, we reveal a spiral spin order in MnP and trace its pressure evolution towards superconducting order via measurements in a diamond anvil cell. Judging from the magnetostriction, ordered moments vanish at the quantum phase transition as pressure increases the electron kinetic energy. Spins remain local in the disordered phase, and the promotion of superconductivity is likely to emerge from an enhanced coupling to residual spiral spin fluctuations and their concomitant suppression of phonon-mediated superconductivity. As the pitch of the spiral order varies across the 3d transition metal compounds in the MnP family, the magnetic ground state switches between antiferromagnet and ferromagnet, providing an additional tuning parameter in probing spin-fluctuation-induced superconductivity.

  14. Pressure-induced bulk superconductivity in a layered transition-metal dichalcogenide 1 T -tantalum selenium

    NASA Astrophysics Data System (ADS)

    Wang, Bosen; Liu, Yu; Ishigaki, Kento; Matsubayashi, Kazuyuki; Cheng, Jinguang; Lu, Wenjian; Sun, Yuping; Uwatoko, Yoshiya

    2017-06-01

    We report pressure-driven superconductivity (SC) in the vicinity of a commensurate charge-density wave (CCDW) in transition-metal dichalcogenides (TMDs) 1 T -TaS e2 by simultaneous resistivity and ac susceptibility. The superconducting phase enters at 4.5 GPa and bulk SC emerges along with the collapse of the CCDW phase at a critical pressure Pc˜6.5 GPa . Higher than Pc, the superconducting transition temperature (Tc) keeps increasing linearly, without a dome-shaped superconducting diagram in our pressure range. Tc reaches ˜5.3 K at 15 GPa, which is the highest among all 1 T -TMDs. A comprehensive analysis shows that electronic correlations of the CCDW phase open energy gaps, which prohibit Cooper pairing, while the superconducting channels and CCDW domain wall coexist in three dimensions above Pc. The evolutions of the Fermi surface and the softening of phonon modes under pressure are proposed to explain the monotonic increase of Tc. The findings reveal the interplay of CCDW and SC in 1 T -TaS e2 by a clean method, viz., high pressure, and shed light on the underlying superconducting mechanism in the relevant systems.

  15. Pressure-induced kinetics of the α to ω transition in zirconium

    DOE PAGES

    Jacobsen, M. K.; Velisavljevic, N.; Sinogeikin, S. V.

    2015-07-13

    Diamond anvil cells (DAC) coupled with x-ray diffraction (XRD) measurements are one of the primary techniques for investigating structural stability of materials at high pressure-temperature (P-T) conditions. DAC-XRD has been predominantly used to resolve structural information at set P-T conditions and, consequently, provides P-T phase diagram information on a broad range of materials. With advances in large scale synchrotron x-ray facilities and corresponding x-ray diagnostic capabilities, it is now becoming possible to perform sub-second time resolved measurements on micron sized DAC samples. As a result, there is an opportunity to gain valuable information about the kinetics of structural phase transformationsmore » and extend our understanding of material behavior at high P-T conditions. Using DAC-XRD time resolved measurements, we have investigated the kinetics of the α to ω transformation in zirconium. We observe a clear time and pressure dependence in the martensitic α-ω transition as a function of pressure-jump, i.e., drive pressure. The resulting data are fit using available kinetics models, which can provide further insight into transformation mechanism that influence transformation kinetics. Our results help shed light on the discrepancies observed in previous measurements of the α-ω transition pressure in zirconium.« less

  16. Pressure-induced kinetics of the α to ω transition in zirconium

    SciTech Connect

    Jacobsen, M. K.; Velisavljevic, N.; Sinogeikin, S. V.

    2015-07-14

    Diamond anvil cells (DAC) coupled with x-ray diffraction (XRD) measurements are one of the primary techniques for investigating structural stability of materials at high pressure-temperature (P-T) conditions. DAC-XRD has been predominantly used to resolve structural information at set P-T conditions and, consequently, provides P-T phase diagram information on a broad range of materials. With advances in large scale synchrotron x-ray facilities and corresponding x-ray diagnostic capabilities, it is now becoming possible to perform sub-second time resolved measurements on micron sized DAC samples. As a result, there is an opportunity to gain valuable information about the kinetics of structural phase transformations and extend our understanding of material behavior at high P-T conditions. Using DAC-XRD time resolved measurements, we have investigated the kinetics of the α to ω transformation in zirconium. We observe a clear time and pressure dependence in the martensitic α-ω transition as a function of pressure-jump, i.e., drive pressure. The resulting data are fit using available kinetics models, which can provide further insight into transformation mechanism that influence transformation kinetics. Our results help shed light on the discrepancies observed in previous measurements of the α-ω transition pressure in zirconium.

  17. Pressure-induced kinetics of the α to ω transition in zirconium

    NASA Astrophysics Data System (ADS)

    Jacobsen, M. K.; Velisavljevic, N.; Sinogeikin, S. V.

    2015-07-01

    Diamond anvil cells (DAC) coupled with x-ray diffraction (XRD) measurements are one of the primary techniques for investigating structural stability of materials at high pressure-temperature (P-T) conditions. DAC-XRD has been predominantly used to resolve structural information at set P-T conditions and, consequently, provides P-T phase diagram information on a broad range of materials. With advances in large scale synchrotron x-ray facilities and corresponding x-ray diagnostic capabilities, it is now becoming possible to perform sub-second time resolved measurements on micron sized DAC samples. As a result, there is an opportunity to gain valuable information about the kinetics of structural phase transformations and extend our understanding of material behavior at high P-T conditions. Using DAC-XRD time resolved measurements, we have investigated the kinetics of the α to ω transformation in zirconium. We observe a clear time and pressure dependence in the martensitic α-ω transition as a function of pressure-jump, i.e., drive pressure. The resulting data are fit using available kinetics models, which can provide further insight into transformation mechanism that influence transformation kinetics. Our results help shed light on the discrepancies observed in previous measurements of the α-ω transition pressure in zirconium.

  18. Spiral Magnetic Order and Pressure-Induced Superconductivity in Transition Metal Compounds

    SciTech Connect

    Wang, Yishu; Feng, Yejun; Cheng, J.-G.; Wu, W.; Luo, J. L.; Rosenbaum, T. F.

    2016-01-01

    Magnetic and superconducting ground states can compete, cooperate and coexist. MnP provides a compelling and potentially generalizable example of a material where superconductivity and magnetism may be intertwined. Using a synchrotron-based non-resonant X-ray magnetic diffraction technique, we reveal a spiral spin order in MnP and trace its pressure evolution towards superconducting order via measurements in a diamond anvil cell. Judging from the magnetostriction, ordered moments vanish at the quantum phase transition as pressure increases the electron kinetic energy. Spins remain local in the disordered phase, and the promotion of superconductivity is likely to emerge from an enhanced coupling to residual spiral spin fluctuations and their concomitant suppression of phonon-mediated superconductivity. As the pitch of the spiral order varies across the 3d transition metal compounds in the MnP family, the magnetic ground state switches between antiferromagnet and ferromagnet, providing an additional tuning parameter in probing spin-fluctuation-induced superconductivity.

  19. Dynamics of iron atoms across the pressure-induced Invar transition in Pd{sub 3}Fe.

    SciTech Connect

    Winterrose, M. L.; Mauger, L.; Halevy, I.; Yue, A. F.; Lucas, M. S.; Munoz, J. A.; Tan, H.; Xiao, Y.; Chow, P.; Sturhahn, W.; Toellner, T.S.; Alp, E. E.; Fultz, B.

    2011-04-01

    The {sup 57}Fe phonon partial density of states (PDOS) in L1{sub 2}-ordered Pd{sub 3}Fe was studied at high pressures by nuclear resonant inelastic x-ray scattering (NRIXS) measurements and density functional theory (DFT) calculations. The NRIXS spectra showed that the stiffening of the {sup 57}Fe PDOS with decreasing volume was slower from 12 to 24 GPa owing to the pressure-induced Invar transition in Pd{sub 3}Fe, with a change from a high-moment ferromagnetic (FM) state to a low-moment (LM) state observed by nuclear forward scattering. Force constants obtained from fitting to a Born-von Karman model showed a relative softening of the first-nearest-neighbor (1NN) Fe-Pd longitudinal force constants at the magnetic transition. For the FM low-pressure state, the DFT calculations gave a PDOS and 1NN longitudinal force constants in good agreement with experiment, but discrepancies for the high-pressure LM state suggest the presence of short-range magnetic order.

  20. A pressure-induced, magnetic transition in pyrrhotite: Implications for the formation pressure of meteorites and diamonds

    NASA Astrophysics Data System (ADS)

    Gilder, S. A.; Egli, R.; Hochleitner, R.; Roud, S. C.; Volk, M. W. R.; Le Goff, M.; de Wit, M.

    2012-04-01

    Meteorites and diamonds encounter high pressures during their formation or subsequent evolution. These materials sometimes contain magnetic inclusions of pyrrhotite. Because magnetic properties are sensitive to strain, pyrrhotite can potentially record the shock or formation pressures of its host. Moreover, pyrrhotite undergoes a pressure-induced phase transition between 1.6 and 6.2 GPa, but the magnetic signature of this transition is poorly known. Here we report room temperature magnetic measurements on multi- and single domain pyrrhotite under non-hydrostatic pressure up to 4.5 GPa. We find that the ratio of magnetic coercivity and remanence follows a logarithmic law with respect to pressure, which can potentially be used as a geobarometer. Due to the greater thermal expansion of pyrrhotite with respect to diamond, pyrrhotite inclusions in diamond experience a confining pressure at the Earth's surface. Applying our experimentally derived magnetic geobarometer to pyrrhotite-bearing diamonds from Botswana and the Central African Republic suggests the pressures of the pyrrhotite inclusions in the diamonds range from 1.3 to 2.1 GPa. These overpressures constrain the mantle source pressures from 5.4 to 9.5 GPa, depending on which bulk modulus and thermal expansion coefficients of the two phases are used. We are now trying to develop magnetic barometers on other magnetic phases to apply to meteorites, ultimately to constrain the minimum pressure in which the meteorite formed and, hence, information regarding the planetesmal's size, and/or depth, in which the meteorite was derived.

  1. NMR investigation of the pressure induced Mott transition to superconductivity in Cs3C60 isomeric compounds

    NASA Astrophysics Data System (ADS)

    Alloul, H.; Ihara, Y.; Mito, T.; Wzietek, P.; Aramini, M.; Pontiroli, D.; Ricco, M.

    2013-07-01

    The discovery in 1991 of high temperature superconductivity (SC) in A3C60 compounds, where A is an alkali ion, has been initially ascribed to a BCS mechanism, with a weak incidence of electron correlations. However various experimental evidences taken for compounds with distinct alkali content established the interplay of strong correlations and Jahn Teller distortions of the C60 ball. The importance of electronic correlations even in A3C60 has been highlighted by the recent discovery of two expanded fulleride Cs3C60 isomeric phases that are Mott insulators at ambient pressure. Both phases undergo a pressure induced first order Mott transition to SC with a (p, T) phase diagram displaying a dome shaped SC, a common situation encountered nowadays in correlated electron systems. NMR experiments allowed us to establish that the bipartite A15 phase displays Néel order at 47K, while magnetic freezing only occurs at lower temperature in the fcc phase. NMR data do permit us to conclude that well above the critical pressure, the singlet superconductivity found for light alkalis is recovered. However deviations from BCS expectations linked with electronic correlations are found near the Mott transition. So, although SC involves an electron-phonon mechanism, correlations have a significant incidence on the electronic properties, as had been anticipated from DMFT calculations.

  2. Pressure-induced phase transitions in LnTe (Ln=La, Gd, Ho, Yb) and AmTe.

    PubMed

    Zvoriste-Walters, C E; Heathman, S; Klimczuk, T

    2013-07-03

    The structural behaviour under compression of different lanthanide (La, Gd, Ho, Yb) and actinide (Am) monochalcogenides is studied by means of in situ high-pressure x-ray diffraction. All the investigated compounds crystallize at ambient conditions within a cubic (B1) NaCl-type structure but show different behaviours at high pressures. LaTe and AmTe undergo B1 to B2 (CsCl-type structure) phase transitions, starting at 9 GPa and 12 GPa, respectively. The high-pressure phase of AmTe exhibits an electronic transition, identified by an anomaly in the compression curve which is accompanied by a sample colour change. The other three monochalcogenides studied here show clear evidence of decomposition and amorphization under pressure and are, to the best of our knowledge, the first in the LnTe series to show a pressure-induced amorphization. The bulk moduli of all B1-type structure compounds are calculated using the third-order Birch-Murnaghan equation of state.

  3. Pressure Induced Structural Phase Transition in Actinide Monophospides: Ab Initio Calculations

    NASA Astrophysics Data System (ADS)

    Makode, Chandrabhan; Sanyal, Sankar P.

    2011-07-01

    The structural and electronic properties of monophospides of Thorium, Uranium and Neptunium have been investigated using tight binding linear muffin-in-orbital (TB-LMTO) method within the local density approximation (LDA). From present study with the help of total energy calculations it is found that ThP, UP and NpP are stable in NaCl- type structure under ambient pressure. The structure stability of ThP, UP and NpP changes under the application of pressure. We predict a structural phase transition from NaCl-type (B1-phase) structure to CsCl-type (B2-phase) structure for these phospides in the pressure range of 37.0-24.0 GPa (ThP to NpP). The calculated equilibrium lattice parameters and bulk modulus are in good agreement with experimental and theoretical work.

  4. Pressure induced structural phase transition in actinide mono-bismuthides: Ab initio calculations

    NASA Astrophysics Data System (ADS)

    Pataiya, J.; Makode, C.; Aynyas, M.; Sanyal, Sankar P.

    2013-06-01

    The structural and electronic properties of mono-bismuthides of Plutonium and Americium have been investigated using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). From present study with the help of total energy calculations it is found that PuBi and AmBi are stable in NaCl - type structure under ambient pressure. The structure stability of PuBi and AmBi changes under the application of pressure. We predict a structural phase transition from NaCl-type (B1-phase) structure to CsCl-type (B2-phase) structure for these phospides in the pressure range of 45 - 4.5 GPa for PuBi and AmBi respectively. The calculated equilibrium lattice parameters and bulk modulus are in good agreement with experimental and theoretical work.

  5. Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O

    NASA Astrophysics Data System (ADS)

    Leonov, I.; Ponomareva, A. V.; Nazarov, R.; Abrikosov, I. A.

    2017-08-01

    We present a detailed theoretical study of the electronic, magnetic, and structural properties of magnesiowüstite Fe1 -xMgxO with x in the range between 0 and 0.875 using a fully charge self-consistent implementation of the density functional theory plus dynamical mean-field theory method. In particular, we compute the electronic structure and phase stability of the rocksalt B 1 -structured (Fe,Mg)O at high pressures relevant for the Earth's lower mantle. We find that upon compression paramagnetic (Fe,Mg)O exhibits a spin-state transition of Fe2 + ions from a high-spin to low-spin (HS-LS) state which is accompanied by a collapse of local magnetic moments. The HS-LS transition results in a substantial drop in the lattice volume by about 4%-8%, implying a complex interplay between electronic and lattice degrees of freedom. Our results reveal a strong sensitivity of the calculated transition pressure Ptr . upon addition of Mg. While, for Fe-rich magnesiowüstite with Mg x <0.5 , Ptr . is about 80 GPa, for Mg x =0.75 it drops to 52 GPa, i.e., by 35%. This behavior is accompanied by a substantial change in the spin transition range from 50 to 140 GPa in FeO to 30 to 90 GPa for x =0.75 . In addition, the calculated bulk modulus (in the HS state) is found to increase by ˜12 % from 142 GPa in FeO to 159 GPa in (Fe,Mg)O with Mg x =0.875 . We find that the pressure-induced HS-LS transition has different consequences for the electronic properties of the Fe-rich and -poor (Fe,Mg)O. For the Fe-rich (Fe,Mg)O, the transition is found to be accompanied by a Mott insulator to a (semi)metal phase transition. In contrast to that, for x >0.25 , (Fe,Mg)O remains insulating up to the highest studied pressures, implying a Mott-insulator to band-insulator phase transition at the HS-LS transformation.

  6. Pressure-Induced Structural Phase Transition in CeNi: X-ray and Neutron Scattering Studies and First-Principles Calculations

    SciTech Connect

    Mirmelstein, A.; Podlesnyak, Andrey A.; dos Santos, Antonio M.; Ehlers, Georg; Kerbel, O.; Matvienko, V.; Sefat, A. S.; Saporov, B.; Halder, G. J.; Tobin, J. G.

    2015-08-03

    The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is then analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated with the phase transition.

  7. Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations

    NASA Astrophysics Data System (ADS)

    Mirmelstein, A.; Podlesnyak, A.; dos Santos, Antonio M.; Ehlers, G.; Kerbel, O.; Matvienko, V.; Sefat, A. S.; Saparov, B.; Halder, G. J.; Tobin, J. G.

    2015-08-01

    The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the P n m a space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P <8 GPa and T <300 K. The observed C m c m →P n m a structural transition is analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated with the phase transition.

  8. Pressure-Induced Structural Phase Transition in CeNi: X-ray and Neutron Scattering Studies and First-Principles Calculations

    DOE PAGES

    Mirmelstein, A.; Podlesnyak, Andrey A.; dos Santos, Antonio M.; ...

    2015-08-03

    The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is then analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated withmore » the phase transition.« less

  9. Pressure-induced phase transition in synthetic trioctahedral Rb-mica

    NASA Astrophysics Data System (ADS)

    Comodi, P.; Drábek, M.; Montagnoli, M.; Rieder, M.; Weiss, Z.; Zanazzi, P. F.

    The crystal structure of a synthetic Rb analog of tetra-ferri-annite (Rb-TFA) 1M with the composition Rb0.99Fe2+3.03(Fe3+ 1.04 Si2.96)O10.0(OH)2.0 was determined by the single-crystal X-ray diffraction method. The structure is homooctahedral (space group C2/m) with M1 and M2 occupied by divalent iron. Its unit cell is larger than that of the common potassium trioctahedral mica, and similar lateral dimensions of the tetrahedral and octahedral sheets allow a small tetrahedral rotation angle α=2.23(6)°. Structure refinements at 0.0001, 1.76, 2.81, 4.75, and 7.2 GPa indicate that in some respects the Rb-TFA behaves like all other micas when pressure increases: the octahedra are more compressible than the tetrahedra and the interlayer is four times more compressible than the 2:1 layer. However, there is a peculiar behavior of the tetrahedral rotation angle α: at lower pressures (0.0001, 1.76, 2.81 GPa), it has positive values that increase with pressure [from 2.23(6)° to 6.3(4)°] as in other micas, but negative values -7.5(5)° and -8.5(9)° appear at higher pressures, 4.75 and 7.2 GPa, respectively. This structural evidence, together with electrostatic energy calculations, shows that Rb-TFA has a Franzini A-type 2:1 layer up to at least 2.81 GPa that at higher pressure yields to a Franzini B-type layer, as shown by the refinements at 4.75 and 7.2 GPa. The inversion of the α angle is interpreted as a consequence of an isosymmetric displacive phase transition from A-type to B-type structure between 2.81 and 4.75 GPa. The compressibility of the Rb-TFA was also investigated by single-crystal X-ray diffraction up to a maximum pressure of 10 GPa. The lattice parameters reveal a sharp discontinuity between 3.36 and 3.84 GPa, which was associated with the phase transition from Franzini-A to Franzini-B structure.

  10. Pressure induced structural phase transition and electronic properties of actinide monophospides: Ab-initio calculations

    NASA Astrophysics Data System (ADS)

    Makode, Chandrabhan; Sanyal, Sankar P.

    2011-09-01

    We have investigated the structural and electronic properties of monophospides of thorium, uranium and neptunium. The total energy as a function of volume is obtained by means of the self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). From the present study with the help of total energy calculations it is found that ThP, UP and NpP are stable in NaCl-type structure at ambient pressure. The structural stability of ThP, UP and NpP changes under the application of pressure. We predict a structural phase transition from NaCl-type (B 1-phase) structure to CsCl-type (B 2-phase) structure for these phospides in the pressure range of 37.0-24.0 GPa (ThP-NpP). We also calculate lattice parameter ( a0), bulk modulus ( B0), band structure and density of states. From energy band diagram it is observed that ThP, UP and NpP exhibit metallic behavior. The calculated equilibrium lattice parameters and bulk modulus are in good agreement with experimental and theoretical work.

  11. Theoretical investigation of La monopnictides: Electronic properties and pressure-induced phase transition

    SciTech Connect

    Yan, X. Z.; Chen, Y. M.; Kuang, X. Y.; Xiang, S. K.

    2014-08-28

    The NaCl-type La monopnictides are proper reference materials for the study of strongly correlated rare-earth pnictides. Yet, despite the simple crystal structure of this system, traditional density functional theory (DFT) calculations have dramatic failures in describing their electronic properties: DFT severely underestimates the band gaps and thus predicts incorrect transport characters of them. Here, we perform a corrected DFT calculation to rectify this failure. Our results show that LaN, LaP, and LaAs are semiconductor with band gaps of 0.82, 0.25, and 0.12 eV, respectively, and LaSb is semimetallic with an overlap of conduction and valence bands approximately 0.28 eV, in agreement with the available experiments. Additionally, under high-pressure, we find that LaN displays a new sequence of phase-transition, B1 → anti-B10 → B2, which is different from the previous theoretical predictions but consistent with the recent experiment.

  12. Pressure-induced Phase Transition in BaCrO4

    SciTech Connect

    Huang, T.; Shieh, S; Akhmetov, A; Liu, X; Lin, C; Lee, J

    2010-01-01

    BaCrO{sub 4} was studied to 25 GPa in a diamond-anvil cell using both Raman spectroscopy and x-ray diffraction methods. Our results showed that BaCrO{sub 4} exhibits a phase transition near 9 GPa from both Raman and x-ray diffraction measurements. The new high-pressure phase (BaCrO{sub 4}-II) is suggested as a monoclinic (P2{sub 1}/m) structure, different from other high-pressure forms of ABO{sub 4}-type compounds. Moreover, the high-pressure phase of BaCrO{sub 4} is found to be reversible; the low-pressure phase is recovered at -8 GPa upon decompression. The pressure-volume data of BaCrO{sub 4} fitted to a third-order Birch-Murnaghan equation of state yield a bulk modulus of 53(1) GPa and a pressure derivative of 6.8(5), in agreement with the theoretical prediction. For the high-pressure phase BaCrO{sub 4}-II, the bulk modulus is 117(10) GPa and the pressure derivative is 3(1).

  13. Pressure-induced structural and magnetic phase transitions in ordered and disordered equiatomic FeCo

    NASA Astrophysics Data System (ADS)

    Torchio, R.; Kvashnin, Y. O.; Marini, C.; Mathon, O.; Garbarino, G.; Mezouar, M.; Wright, J. P.; Bruno, P.; Genovese, L.; Baudelet, F.; Meneghini, C.; Mobilio, S.; Morley, N. A.; Gibbs, M. R. J.; Pascarelli, S.

    2013-11-01

    The magnetic and structural phase diagram of equiatomic FeCo has been studied up to 45 GPa using K-edge x-ray magnetic circular dichroism, x-ray absorption near edge spectroscopy, x-ray diffraction, and supporting density-functional-theory-based calculations. FeCo foils with different degrees of chemical order were obtained by magnetron sputtering. Our results show that Fe0.5Co0.5 undergo the bcc ferromagnetic to hcp nonferromagnetic transition in the 30-45 GPa pressure range. Interestingly, the chemical order, i.e., the relative arrangements of Fe and Co atoms, plays a major role in affecting the high-pressure structural and magnetic phase diagram of these alloys. This result is confirmed by first-principles modeling of different structures of equiatomic FeCo alloy. Moreover, the total-energy analysis reveals a strong competition between different magnetic hcp states upon compression. A possible emergence of antiferromagnetism is emphasized and requires further experimental investigation.

  14. Mercury Fluorides under high pressure: Hg as a pressure-induced transition metal

    NASA Astrophysics Data System (ADS)

    Botana, Jorge; Wang, Xiaoli; Yang, Dadong; Ling, Haiqing; Ma, Yangming; Miao, Mao-Sheng

    2014-03-01

    Hg has recently been found experimentally to be capable of forming a chemical compound, HgF4, where it behaves as a transition metal, with an oxidation number of IV, but this molecule is very short lived. In this work we present theoretical evidence obtained through ab initio calculations that higher oxidation states than II can be stabilized in crystalline form for Hg, under extreme pressure. We have performed a structural search and optimization by means of Particle Swarm Optimization and Density Functional Theory for the crystalline series of HgFn (n=3,4,5,6), and then used those data to draw the phase diagram of the equilibrium among those stoichiometries and HgF2 and F2. We have found that from 0 to 38 GPa only the mixture of HgF2 and F2 phases is thermodynamically stable. HgF3 and HgF4 have been found to be thermodynamically stable in different pressure ranges (from 73 GPa to at least 500 GPa and from 38 GPa to 200 GPa , respectively). We have also found that the HgF3 crystal shows a very interesting band structure that suggests it could be a transparent conductor.

  15. Pressure-induced phase transition and electronic properties of MgB2C2

    NASA Astrophysics Data System (ADS)

    Zheng, Baobing

    2017-05-01

    Two thermodynamically stable new high-pressure phases of MgB2C2 with P-3m1 and I4 cm structure were uncovered through first principles crystal structure search based on unbiased evolutionary simulations. Compared with oC80-MgB2C2 and oP10-MgB2C2 phases, the theoretically predicted hP5-MgB2C2 and tI20-MgB2C2 phases show an intriguing three-dimensional (3D) sp3 B-C bonded network, instead of original 2D sp2 B-C layers, which has been confirmed with the analysis of their structures and partial densities of states. The phase transitions of oC80-MgB2C2 → oP10-MgB2C2, oP10-MgB2C2 → hP5-MgB2C2, and hP5-MgB2C2 → tI20-MgB2C2 occur at 4.6 GPa, 18.9 GPa, and 247.5 GPa, respectively, which have been determined according to the examination of enthalpy differences curves. Electronic band structure calculations suggest that the oC80-MgB2C2, oP10-MgB2C2 and hP5-MgB2C2 phases are indirect band gap semiconductor, while the tI20-MgB2C2 phase changes to direct band gap semiconductor.

  16. A coupled cluster and Møller-Plesset perturbation theory study of the pressure induced phase transition in the LiH crystal

    SciTech Connect

    Grüneis, Andreas

    2015-09-14

    We employ Hartree–Fock, second-order Møller-Plesset perturbation, coupled cluster singles and doubles (CCSD) as well as CCSD plus perturbative triples (CCSD(T)) theory to study the pressure induced transition from the rocksalt to the cesium chloride crystal structure in LiH. We show that the calculated transition pressure converges rapidly in this series of increasingly accurate many-electron wave function based theories. Using CCSD(T) theory, we predict a transition pressure for the structural phase transition in the LiH crystal of 340 GPa. Furthermore, we investigate the potential energy surface for this transition in the parameter space of the Buerger path.

  17. Pressure-induced structural phase transition, elastic and thermodynamic properties of ReC under high pressure

    NASA Astrophysics Data System (ADS)

    Lei, Hui-Ru; Zhu, Jun; Hao, Yan-Jun; Zhang, Lin; Zhao, Yu-Xin; Zhan, Guo-Fu

    2015-10-01

    The pressure-induced structural phase transition of rhenium monocarbon (ReC) is investigated via the projector augmented wave (PAW) method with the generalized gradient approximation (GGA). Using the first-principles calculations, the equilibrium structural parameters of ReC in rocksalt (NaCl), cesium chloride (CsCl), zinc blende (ZB), wurtzite (WZ), nickel arsenide (NiAs) and tungsten carbide (WC) types are successfully obtained, and the results are well consistent with other theoretical data. It is firstly noted that WC-ReC translates into CsCl-ReC at 510.50 GPa by analyzing the enthalpy difference versus pressure. From the calculated elastic constants, the aggregate elastic modulus (B, G, E), the Poisson's ratio (σ) and the Debye temperature ΘD of WC-type are also derived. It is observed that all the data of WC-ReC obtained increase monotonically with increasing pressure. Meanwhile, the thermodynamic properties of WC-ReC under high temperature and high pressure are investigated applying nonempirical Debye model in the quasi-harmonic approximation.

  18. Pressure-induced phase transitions of β-type pyrochlore CsTaWO6

    SciTech Connect

    Zhang, F. X.; Tracy, C. L.; Shamblin, J.; Palomares, R. I.; Lang, M.; Park, S.; Park, C.; Tkachev, S.; Ewing, R. C.

    2016-09-30

    The β-type pyrochlore CsTaWO6 was studied by synchrotron X-ray diffraction (XRD) and Raman scattering methods up to pressures of 43 GPa using a diamond anvil cell (DAC). With increasing pressure, the cubic pyrochlore in space group of Fd-3¯m with combining macron]m transforms to an orthorhombic structure (space group: Pnma) at 5.9 GPa and then to a monoclinic structure (space group: P21/c) at ~18 GPa. The structural evolution in CsTaWO6 is a continuous process and experimental results suggest that the initial cubic phase has a tetragonal distortion at ambient conditions. Both XRD and Raman measurements indicate that the pressure-induced phase transitions in CsTaWO6 are reversible. Lastly, these results may provide a structural explanation of previous experimental resistivity measurement results for the isostructural superconductor K(Cs)Os2O6 at high pressure conditions.

  19. Charge disproportionation and the pressure-induced insulator–metal transition in cubic perovskite PbCrO 3

    DOE PAGES

    Cheng, Jinguang; Kweon, K. E.; Larregola, S. A.; ...

    2015-01-26

    The perovskite PbCrO3 is an antiferromagnetic insulator. But, the fundamental interactions leading to the insulating state in this single-valent perovskite are unclear. Moreover, the origin of the unprecedented volume drop observed at a modest pressure of P = 1.6 GPa remains an outstanding problem. Our report shows a variety of in situ pressure measurements including electron transport properties, X-ray absorption spectrum, and crystal structure study by X-ray and neutron diffraction. These studies reveal key information leading to the elucidation of the physics behind the insulating state and the pressure-induced transition. Furthermore, we argue that a charge disproportionation 3Cr4+ → 2Cr3+more » + Cr6+ in association with the 6s-p hybridization on the Pb2+ is responsible for the insulating ground state of PbCrO3 at ambient pressure and the charge disproportionation phase is suppressed under pressure to give rise to a metallic phase at high pressure. The model is well supported by density function theory plus the correlation energy U (DFT + U) calculations.« less

  20. Pressure-induced phase transitions of β-type pyrochlore CsTaWO6

    SciTech Connect

    Zhang, F. X.; Tracy, C. L.; Shamblin, J.; Palomares, R. I.; Lang, M.; Park, S.; Park, C.; Tkachev, S.; Ewing, R. C.

    2016-09-30

    The β-type pyrochlore CsTaWO6 was studied by synchrotron X-ray diffraction (XRD) and Raman scattering methods up to pressures of 43 GPa using a diamond anvil cell (DAC). With increasing pressure, the cubic pyrochlore in space group of Fd-3¯m with combining macron]m transforms to an orthorhombic structure (space group: Pnma) at 5.9 GPa and then to a monoclinic structure (space group: P21/c) at ~18 GPa. The structural evolution in CsTaWO6 is a continuous process and experimental results suggest that the initial cubic phase has a tetragonal distortion at ambient conditions. Both XRD and Raman measurements indicate that the pressure-induced phase transitions in CsTaWO6 are reversible. Lastly, these results may provide a structural explanation of previous experimental resistivity measurement results for the isostructural superconductor K(Cs)Os2O6 at high pressure conditions.

  1. Anatomy of a pressure-induced, ferromagnetic-to-paramagnetic transition in pyrrhotite: Implications for the formation pressure of diamonds

    NASA Astrophysics Data System (ADS)

    Gilder, Stuart A.; Egli, Ramon; Hochleitner, Rupert; Roud, Sophie C.; Volk, Michael W. R.; Le Goff, Maxime; de Wit, Maarten

    2011-10-01

    Meteorites and diamonds encounter high pressures during their formation or subsequent evolution. These materials commonly contain magnetic inclusions of pyrrhotite. Because magnetic properties are sensitive to strain, pyrrhotite can potentially record the shock or formation pressures of its host. Moreover, pyrrhotite undergoes a pressure-induced phase transition between 1.6 and 6.2 GPa, but the magnetic signature of this transition is poorly known. Here we report room temperature magnetic measurements on multidomain and single-domain pyrrhotite under nonhydrostatic pressure. Magnetic remanence in single-domain pyrrhotite is largely insensitive to pressure until 2 GPa, whereas the remanence of multidomain pyrrhotite increases 50% over that of initial conditions by 2 GPa, and then decreases until only 33% of the original remanence remains by 4.5 GPa. In contrast, magnetic coercivity increases with increasing pressure to 4.5 GPa. Below ˜1.5 GPa, multidomain pyrrhotite obeys Néel theory with a positive correlation between coercivity and remanence; above ˜1.5 GPa, it behaves single domain-like yet distinctly different from uncompressed single-domain pyrrhotite. The ratio of magnetic coercivity and remanence follows a logarithmic law with respect to pressure, which can potentially be used as a geobarometer. Owing to the greater thermal expansion of pyrrhotite with respect to diamond, pyrrhotite inclusions in diamonds experience a confining pressure at Earth's surface. Applying our experimentally derived magnetic geobarometer to pyrrhotite-bearing diamonds from Botswana and the Central African Republic suggests the pressures of the pyrrhotite inclusions in the diamonds range from 1.3 to 2.1 GPa. These overpressures constrain the mantle source pressures from 5.4 to 9.5 GPa, depending on which bulk modulus and thermal expansion coefficients of the two phases are used.

  2. Pressure-induced phase transition in Bi2Se3 at 3 GPa: electronic topological transition or not?

    PubMed

    Bera, Achintya; Pal, Koushik; Muthu, D V S; Waghmare, U V; Sood, A K

    2016-03-16

    In recent years, a low pressure transition around P3 GPa exhibited by the A2B3-type 3D topological insulators is attributed to an electronic topological transition (ETT) for which there is no direct evidence either from theory or experiments. We address this phase transition and other transitions at higher pressure in bismuth selenide (Bi2Se3) using Raman spectroscopy at pressure up to 26.2 GPa. We see clear Raman signatures of an isostructural phase transition at P2.4 GPa followed by structural transitions at ∼ 10 GPa and 16 GPa. First-principles calculations reveal anomalously sharp changes in the structural parameters like the internal angle of the rhombohedral unit cell with a minimum in the c/a ratio near P3 GPa. While our calculations reveal the associated anomalies in vibrational frequencies and electronic bandgap, the calculated Z2 invariant and Dirac conical surface electronic structure remain unchanged, showing that there is no change in the electronic topology at the lowest pressure transition.

  3. Explanation of the pressure-induced red shifts of 2E- 4A2 transition line for Cr 3+ ions in the two sites of chrysoberyl

    NASA Astrophysics Data System (ADS)

    Wen-Chen, Zheng

    1996-04-01

    By using the bond length dependence of covalency reduction factor obtained from the high pressure spectroscopy of ruby (Al 2O 3 : Cr 3+), the pressure-induced shifts of 2E- 4A2 transition line for Cr 3+ ions in both sites (mirror site and inverse site) of chrysoberyl BeAl 2O 4 : Cr 3+ are calculated from the distinctive compressibilities of metal-ligand bond for Cr 3+ ions in the two sites. The results are in reasonable agreement with the observed values. It suggests that the large difference of the pressure-induced shifts of 2E- 4A2 transition line between the Cr 3+ ions at the mirror sites and the inverse sites of chrysoberyl is due mainly to the different average bond compressiblity.

  4. Molecular dynamics simulation of pressure-induced phase transitions in LiYF4 and LiYbF4

    NASA Astrophysics Data System (ADS)

    Sen, A.; Chaplot, S. L.; Mittal, R.

    2003-10-01

    To take stock of how the laser-host BCT scheelites—viz., LiYF4 and LiYbF4—having ambient space group of I41/a(Z=4), transform structurally with the mere induction of pressure, we resort to pursuing detailed molecular dynamics simulations over a wide range of pressure (0 100 GPa). In carrying out the simulation, we have made use of a well-tested semiempirical interatomic potential around a satisfyingly large periodic macrocell (4a×4b×2c). Our calculated results fairly subscribe to the available experimental observations in maintaining that these fluoroscheelites (even when undoped) undergo initially (within 10 GPa) a second-order transition to the fergusonitelike phase with slight distortions in the atomic arrangements built up in the process. From our extensive analysis, we observe that the space group of this intermediate phase accounting for dynamical stability throughout the Brillouin zone turns out to be P21/c, which is eventually in mild contrast to what has recently been interpreted as I2/a [A. Grzechnik et al., Phys. Rev. B 45, 104102 (2002)]. The reason for this apparent disparity may be manyfold. This work, however, attempts at finding those out. Further, the hitherto unidentified second high-pressure polymorph that accompanies it almost immediately (around 16 GPa) is also analyzed and subsequently reported in this paper as the new monoclinic prismatic structure (P21/c, a=5.99 Å , b=9.68 Å , c=3.99 Å , β=108°, Z=4), which seems to remain stable even at 100 GPa. Unlike in the first phase transition, a distinct discontinuity in the evolution of cell volumes is found to crop up during this isospace-group (P21/cfergusonite-like→P21/cnew monoclinic) phase transformation, reflecting it to be of the first-order kind.

  5. MicroRNA-328 inhibits renal tubular cell epithelial-to-mesenchymal transition by targeting the CD44 in pressure-induced renal fibrosis.

    PubMed

    Chen, Cheng-Hsien; Cheng, Chung-Yi; Chen, Yen-Cheng; Sue, Yuh-Mou; Liu, Chung-Te; Cheng, Tzu-Hurng; Hsu, Yung-Ho; Chen, Tso-Hsiao

    2014-01-01

    Epithelial-mesenchymal transition (EMT) occurs in stressed tubular epithelial cells, contributing to renal fibrosis. Initial mechanisms promoting EMT are unknown. Pressure force is an important mechanism contributing to the induction and progression of renal fibrogenesis in ureteric obstruction. In our study of cultured rat renal tubular cells (NRK-52E) under 60 mmHg of pressure, we found that the epithelial marker E-cadherin decreased and mesenchymal markers, e.g., α-smooth muscle actin, fibronectin and Snail, increased. Pressure also induced the expression of connective tissue growth factor and transforming growth factor-β. MicroRNA array assays showed that pressure reduced miR-328 at the initial stage of pressurization. We identified a potential target sequence of miR-328 in rat CD44 3'-untranslated regions. In contrast with the miR-328 expression, CD44 expression was up-regulated at the initial pressurization stage. We also found that miR-328 expression decreased and CD44 increased in ureteric obstruction kidneys in the animal study. CD44 siRNA transfection significantly increased E-cadherin expression and inhibited pressure-induced EMT. Both hyaluronan binding peptide pep-1 and osteopontin neutralizing antibody inhibited pressure-induced EMT. Our results suggest that miR-328-mediated CD44 transient upregulation is an important trigger of the pressure-induced EMT in renal fibrosis.

  6. Pressure induced structural phase transition of PrX, PrY (X = S, Se, Te) chalcogenides and (Y = N, P, As) pnictides

    NASA Astrophysics Data System (ADS)

    Varshney, Dinesh; Shriya, Swarna; Dube, A.; Varshney, Meenu

    2012-06-01

    Pressure induced structural aspects of NaCl-type (B1) to CsCl-type (B2) structure in Praseodymium pnictides and chalcogenides are presented. An effective interionic interaction potential with long range Coulomb, van der Waals interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge is developed. Deduced results on volume discontinuity in pressure volume phase diagram identify the structural phase transition from B1 to B2 structure consistent with the known results.

  7. The pressure-induced ringwoodite to Mg-perovskite and periclase post-spinel phase transition: a Bader's topological analysis of the ab initio electron densities

    NASA Astrophysics Data System (ADS)

    Parisi, Filippo; Sciascia, Luciana; Princivalle, Francesco; Merli, Marcello

    2012-02-01

    In order to characterize the pressure-induced decomposition of ringwoodite (γ-Mg2SiO4), the topological analysis of the electron density ρ( r), based upon the theory of atoms in molecules (AIM) developed by Bader in the framework of the catastrophe theory, has been performed. Calculations have been carried out by means of the ab initio CRYSTAL09 code at the HF/DFT level, using Hamiltonians based on the Becke- LYP scheme containing hybrid Hartree-Fock/density functional exchange-correlation terms. The equation of state at 0 K has been constructed for the three phases involved in the post-spinel phase transition (ringwoodite → Mg-perovskite + periclase) occurring at the transition zone-lower mantel boundary. The topological results show that the decomposition of the ringwoodite at high pressures is caused by a conflict catastrophe. Furthermore, topological evidences of the central role played by the oxygen atoms to facilitate the pressure-induced ringwoodite decomposition and the subsequent phase transition have been noticed.

  8. Pressure-induced isostructural phase transition and correlation of FeAs coordination with the superconducting properties of 111-type Na(1-x)FeAs.

    PubMed

    Liu, Qingqing; Yu, Xiaohui; Wang, Xiancheng; Deng, Zheng; Lv, Yuxi; Zhu, Jinlong; Zhang, Sijia; Liu, Haozhe; Yang, Wenge; Wang, Lin; Mao, Hokwang; Shen, Guoyin; Lu, Zhong-Yi; Ren, Yang; Chen, Zhiqiang; Lin, Zhijun; Zhao, Yusheng; Jin, Changqing

    2011-05-25

    The effect of pressure on the crystalline structure and superconducting transition temperature (T(c)) of the 111-type Na(1-x)FeAs system using in situ high-pressure synchrotron X-ray powder diffraction and diamond anvil cell techniques is studied. A pressure-induced tetragonal to tetragonal isostructural phase transition was found. The systematic evolution of the FeAs(4) tetrahedron as a function of pressure based on Rietveld refinements on the powder X-ray diffraction patterns was obtained. The nonmonotonic T(c)(P) behavior of Na(1-x)FeAs is found to correlate with the anomalies of the distance between the anion (As) and the iron layer as well as the bond angle of As-Fe-As for the two tetragonal phases. This behavior provides the key structural information in understanding the origin of the pressure dependence of T(c) for 111-type iron pnictide superconductors. A pressure-induced structural phase transition is also observed at 20 GPa.

  9. Pressure-induced structural transition of mature HIV-1 Protease from a combined NMR/MD simulation approach

    PubMed Central

    Roche, Julien; Louis, John M.; Bax, Ad; Best, Robert B.

    2015-01-01

    We investigate the pressure-induced structural changes in the mature human immunodeficiency virus type 1 protease dimer (HIV-1 PR), using residual dipolar coupling (RDC) measurements in a weakly oriented solution. 1DNH RDCs were measured under high-pressure conditions for an inhibitor-free PR and an inhibitor-bound complex, as well as for an inhibitor-free multidrug resistant protease bearing 20 mutations (PR20). While PR20 and the inhibitor-bound PR were little affected by pressure, inhibitor-free PR showed significant differences in the RDCs measured at 600 bar compared to 1 bar. The structural basis of such changes was investigated by MD simulations using the experimental RDC restraints, revealing substantial conformational perturbations, specifically a partial opening of the flaps and the penetration of water molecules into the hydrophobic core of the subunits at high-pressure. This study highlights the exquisite sensitivity of RDCs to pressure-induced conformational changes and illustrates how RDCs combined with MD simulations can be used to determine the structural properties of metastable intermediate states on the folding energy landscape. PMID:26385843

  10. Observation of pressure-induced phase transition of δ-AlOOH by using single-crystal synchrotron X-ray diffraction method

    NASA Astrophysics Data System (ADS)

    Kuribayashi, Takahiro; Sano-Furukawa, Asami; Nagase, Toshiro

    2014-04-01

    Pressure-induced phase transition of δ-AlOOH was confirmed between 6.1 and 8.2 GPa by using a single-crystal synchrotron X-ray diffraction method. The phase transition is reversible and unquenchable. Results from analysis of the distribution of X-ray diffraction intensities at 8.2 GPa reveal an additional systematic, absence of k + l odd for 0 kl in comparison with h + l odd for h0 l observed prior to the phase transition (space group, P21 nm). The space group of the post-transition phase should be Pnnm or Pnn2 to satisfy the systematic absence rule. Crystal structure refinements of the post-transition phase conducted for the three models ( Pnnm, Pnn2, and P21 nm) indicate that the space group of the post-transition phase is Pnnm. The O-O distance of hydrogen bond in the post-transition phase at 8.2 GPa is 2.439(6) Å and is significantly longer than the predicted distance (2.366 Å) of the hydrogen bond symmetrization in δ-AlOOH. The H distribution in the post-transition phase would display a fully disordered hydrogen bond pattern.

  11. Study of pressure induced polyamorphic transition in Ce-based ternary BMG using in situ x-ray scattering and electrical conductivity measurement

    NASA Astrophysics Data System (ADS)

    Chen, J.; Ma, C.; Tang, R.; Li, L.; Liu, H.; Gao, C.; Yang, W.

    2015-12-01

    In situ high energy x-ray scattering and electrical conductivity measurements on Ce70Al10Cu20 bulk metallic glass have been conducted using a diamond anvil cell (DAC) in conjunction with synchrotron x-rays or a laboratory electrical measurement system. The relative volumetric change (V/V0) as a function of pressure is inferred using the first sharp diffraction peak (FSDP) and the universal fractional noncubic power law[1]. The result indicates a pressure-induced polyamorphic transition at about 4 GPa in the ternary system. While the observed pressure of such polyamorphic transition in the Ce-base binary BMG is not very sensitive to its composition based on some of the previous studies[2, 3], this study indicates that such transition pressure increases considerably when a new component is added to the system. In the electrical conductivity measurement, a significant resistance change was observed in the pressure range coupled to polyamorphic transition. More discussions will be given regarding the electrical conductivity behavior of this system under high pressure to illustrate the delocalization of 4f electrons as the origin of the observed polyamorphic transition. References: 1. Zeng Q, Kono Y, Lin Y, Zeng Z, Wang J, Sinogeikin SV, Park C, Meng Y, Yang W, Mao H-K (2014) Universal fractional noncubic power law for density of metallic glasses. Physical Review Letters 112: 185502-185502 2. Zeng Q-S, Ding Y, Mao WL, Yang W, Sinogeikin SV, Shu J, Mao H-K, Jiang JZ (2010) Origin of pressure-induced polyamorphism in Ce75Al25 metallic glass. Physical Review Letters 104: 105702-105702 3. Sheng HW, Liu HZ, Cheng YQ, Wen J, Lee PL, Luo WK, Shastri SD, Ma E (2007) Polyamorphism in a metallic glass. Nature Materials DOI: 10.1038/nmat1839.

  12. Pressure induced structural transitions in CuSbS2 and CuSbSe2 thermoelectric compounds

    SciTech Connect

    Baker, Jason; Kumar, Ravhi S.; Sneed, Daniel; Connolly, Anthony; Zhang, Yi; Velisavljevic, Nenad; Paladugu, Jayalakshmi; Pravica, Michael; Chen, Changfeng; Cornelius, Andrew; Zhao, Yusheng

    2015-04-27

    Here, we investigate the structural behavior of CuSbS2 and CuSbSe2 thermoelectric materials under high pressure conditions up to 80 GPa using angle dispersive X-ray diffraction in a diamond anvil cell (DAC). We also perform high pressure Raman spectroscopy measurements up to 16 GPa. We observed a pressure-induced structural transformation from the ambient orthorhombic structure with space group Pnma to a triclinic type structure with space group P1 beginning around 8 GPa in both samples and completing at 13 GPa and 10 GPa in CuSbS2 and CuSbSe2, respectively. High pressure Raman experiments complement the transitions observed by high pressure X-ray diffraction (HPXRD). Finally, the transitions were found to be reversible on releasing the pressure to ambient in the DAC. The bulk modulus and compressibility of these materials are further discussed.

  13. Pressure induced structural and magnetic phase transition in magnesium nitrides MgNx (x = 1, 2, 3): A first principles study

    NASA Astrophysics Data System (ADS)

    Rajeswarapalanichamy, R.; Sudhapriyanga, G.; Cinthia, A. Jemmy; Santhosh, M.; Murugan, A.

    2014-04-01

    The structural and magnetic properties of magnesium nitrides are investigated by the first principles calculations based on density functional theory using Vienna ab-initio simulation package. The calculated lattice parameters are in good agreement with the available results. A pressure-induced structural phase transition from NaCl to CsCl in MgN, CaF2 to AlB2 in MgN2 and LaF3 to BiF3 phase in MgN3 is observed. At ambient condition MgN and MgN3 are stable in the ferromagnetic state. On further increasing the pressure, a ferromagnetic to non magnetic transition is observed in MgN.

  14. Pressure-induced phase transition(s) in KMnF3 and the importance of the excess volume for phase transitions in perovskite structures.

    PubMed

    Guennou, Mael; Bouvier, Pierre; Garbarino, Gaston; Kreisel, Jens; Salje, Ekhard K H

    2011-12-07

    We report a pressure-dependent investigation of KMnF(3) by x-ray diffraction up to 30 GPa. The results are discussed in the framework of Landau theory and in relation to the isostructural phase transition in SrTiO(3). The phase transition temperature near 186 K in KMnF(3) shifts to room temperature at a critical pressure of P(c) = 3.4 GPa; the pressure dependence of the transition point follows ΔP(c)/ΔT(c) = 0.0315 GPa K(-1). The transition becomes second order under high pressure, close to the tricritical point. The phase transition is determined by the rotation of MnF(6) octahedra with their simultaneous expansion along the rotation axis. The rotation angle was found to increase to 10.5° at 24 GPa. An additional anomaly was observed at higher pressure around 25 GPa, suggesting a further phase transition.

  15. Pressure-induced phase transition(s) in KMnF3 and the importance of the excess volume for phase transitions in perovskite structures

    NASA Astrophysics Data System (ADS)

    Guennou, Mael; Bouvier, Pierre; Garbarino, Gaston; Kreisel, Jens; Salje, Ekhard K. H.

    2011-12-01

    We report a pressure-dependent investigation of KMnF3 by x-ray diffraction up to 30 GPa. The results are discussed in the framework of Landau theory and in relation to the isostructural phase transition in SrTiO3. The phase transition temperature near 186 K in KMnF3 shifts to room temperature at a critical pressure of Pc = 3.4 GPa the pressure dependence of the transition point follows ΔPc/ΔTc = 0.0315 GPa K-1. The transition becomes second order under high pressure, close to the tricritical point. The phase transition is determined by the rotation of MnF6 octahedra with their simultaneous expansion along the rotation axis. The rotation angle was found to increase to 10.5° at 24 GPa. An additional anomaly was observed at higher pressure around 25 GPa, suggesting a further phase transition.

  16. Pressure-induced quantum phase transitions in the S =1/2 triangular lattice antiferromagnet CsCuCl3

    NASA Astrophysics Data System (ADS)

    Sera, A.; Kousaka, Y.; Akimitsu, J.; Sera, M.; Inoue, K.

    2017-07-01

    We investigated the pressure effect on the magnetization of the soft material CsCuCl3. We also measured the lattice distortion under the longitudinal magnetic fields at the ambient pressure. While the a b plane shrinks in all the quantum phases below TN at the ambient pressure, its magnitude is much larger in the intermediate 2-1-coplanar or the IC3 phase with a large quantum spin fluctuation than in the low field phase. We found the pressure induced quantum phases; the uud phase for H ∥c and the IC5 phase for H ∥b* . We also found the large reduction of the magnetization both below and above TN and the enhancement of TN by pressure. d TN/d P is much larger in the intermediate field phase than in the low field phase. From these results, we could draw the rough magnetic phase diagram under pressure in a high field region. While all the quantum phases below TN are stabilized by pressure, the degree of the stability by pressure is much larger in the quantum phase with a large quantum spin fluctuation than in the low field phase. In the soft material such as CsCuCl3, we propose that the a b plane shrinks spontaneously so as to enhance TN and the quantum spin fluctuation in high field quantum phases under pressure.

  17. Structural properties of pressure-induced structural phase transition of Si-doped GaAs by angular-dispersive X-ray diffraction

    NASA Astrophysics Data System (ADS)

    Lin, Kung-Liang; Lin, Chih-Ming; Lin, Yu-Sheng; Jian, Sheng-Rui; Liao, Yen-Fa; Chuang, Yu-Chun; Wang, Chuan-Sheng; Juang, Jenh-Yih

    2016-02-01

    Pressure-induced phase transitions in n-type silicon-doped gallium arsenide (GaAs:Si ) at ambient temperature were investigated by using angular-dispersive X-ray diffraction (ADXRD) under high pressure up to around 18.6 (1) GPa, with a 4:1 (in volume ratio) methanol-ethanol mixture as the pressure-transmitting medium. In situ ADXRD measurements revealed that n-type GaAs:Si starts to transform from zinc- blende structure to an orthorhombic structure [GaAs-II phase], space group Pmm2, at 16.4 (1) GPa. In contrast to previous studies of pure GaAs under pressure, our results show no evidence of structural transition to Fmmm or Cmcm phase. The fitting of volume compression data to the third-order Birch-Murnaghan equation of state yielded that the zero-pressure isothermal bulk moduli and the first-pressure derivatives were 75 (3) GPa and 6.4 (9) for the B3 phase, respectively. After decompressing to the ambient pressure, the GaAs:Si appears to revert to the B3 phase completely. By fitting to the empirical relations, the Knoop microhardness numbers are between H PK = 6.21 and H A = 5.85, respectively, which are substantially smaller than the values of 7-7.5 for pure GaAs reported previously. A discontinuous drop in the pressure-dependent lattice parameter, N- N distances, and V/ V 0 was observed at a pressure of 11.5 (1) GPa, which was tentatively attributed to the pressure-induced dislocation activities in the crystal grown by vertical gradient freeze method.

  18. A raman study of hydrostatic pressure induced phase transitions in Rb2KInF6 crystals

    NASA Astrophysics Data System (ADS)

    Vtyurin, A. N.; Krylov, A. S.; Goryainov, S. V.; Krylova, S. N.; Oreshonkov, A. S.; Voronov, V. N.

    2012-05-01

    The Raman spectra of the elpasolite (Rb2KInF6) crystal have been studied in the pressure range from 0 to 5.3 GPa at a temperature of 295 K. A phase transition at a pressure of approximately 0.9 GPa has been found. An analysis of the variations in the spectral parameters has led to the conclusion that the phase transition to a distorted phase is accompanied by the doubling of the volume of the primitive cell of the initial cubic phase. Numerical calculations of the lattice dynamics in the Rb2KInF6 crystal have been performed. The numerical simulation has established that the phase transition at a pressure of 0.9 GPa is associated with condensation of the F lg mode. A probable high-pressure phase is the phase with space group C2/ m.

  19. Observation of a Pressure-Induced First-Order Polyamorphic Transition in a Chalcogenide Glass at Ambient Temperature

    SciTech Connect

    Sen, S.; Gaudio, S.; Lesher, C. E.; Aitken, B. G.

    2006-07-14

    An apparently first-order polyamorphic transition has been observed with increasing pressure at ambient temperature in a molecular glass of composition Ge{sub 2.5}As{sub 51.25}S{sub 46.25}. Raman spectroscopic measurements on pressure-quenched samples and in situ x-ray diffraction measurements indicate that this transition corresponds to a collapse of the ambient-pressure molecular phase to a high-pressure network phase. The high-pressure phase first appears at a pressure of {approx}8-9 GPa and the transformation becomes complete at {approx}14-15 GPa. Calorimetric measurements indicate that the low- and high-pressure phases are thermodynamically distinct and that they coexist in the transition range.

  20. Pressure-induced phase transitions in ferroelectric Bi2MoO6—a Raman scattering study

    NASA Astrophysics Data System (ADS)

    Mączka, M.; Freire, P. T. C.; Luz-Lima, C.; Paraguassu, W.; Hanuza, J.; Mendes Filho, J.

    2010-01-01

    A high pressure Raman scattering study of Bi2MoO6, a member of the bismuth layered Aurivillius family of ferroelectrics, is presented. This study showed the onset of two reversible second-order phase transitions near 2.8 and 7.0 GPa. The pressure dependence of the Raman bands provides strong evidence that the structural changes in Bi2MoO6 are mainly related to the rigid rotations of MoO6 octahedra. Symmetry increases upon application of pressure and the first phase transition involves, most probably, the loss of the MoO6 tilt mode. This structural change may be the same as that observed at ambient pressure at elevated temperature (from P 21ab to a polar orthorhombic structure of unknown symmetry). The second phase transition is associated with some subtle structural changes and the structure above 7.0 GPa is most probably still orthorhombic.

  1. Pressure-Induced Phase Transition in Guanidinium Perchlorate: A Supramolecular Structure Directed by Hydrogen Bonding and Electrostatic Interactions

    SciTech Connect

    Li, Shourui; Li, Qian; Wang, Kai; Tan, Xiao; Zhou, Mi; Li, Bing; Liu, Bingbing; Zou, Guangtian; Zou, Bo

    2012-01-20

    In situ Raman spectroscopy and synchrotron X-ray diffraction (XRD) experiments have been performed to investigate the response of guanidinium perchlorate (C(NH{sub 2}){sub 3}{sup +} {center_dot} ClO{sub 4}{sup -}, GP) to high pressures of {approx}11 GPa. GP exhibits a typical supramolecular structure of two-dimensional (2D) hydrogen-bonded ionic networks at ambient conditions. A subtle phase transition, accompanied by the symmetry transformation from R3m to C2, has been confirmed by obvious changes in both Raman and XRD patterns at 4.5 GPa. The phase transition is attributed to the competition between hydrogen bonds and close packing of the supramolecular structure at high pressure. Hydrogen bonds have been demonstrated to evolve into a distorted state through the phase transition, accompanied by the reduction in separation of oppositely charged ions in adjacent sheet motifs. A detailed mechanism of the phase transition, as well as the cooperativity between hydrogen bonding and electrostatic interactions, is discussed by virtue of the local nature of the structure.

  2. Lattice dynamics and pressure-induced phase transitions in Bi2W2O9 : High-pressure Raman study

    NASA Astrophysics Data System (ADS)

    Maczka, M.; Paraguassu, W.; Freire, P. T. C.; Souza Filho, A. G.; Mendes Filho, J.; Hanuza, J.

    2010-03-01

    Lattice dynamics calculations and high-pressure Raman scattering study of Bi2W2O9 , which is an m=2 member of the cation-deficient bismuth layered Aurivillius family of compounds, are presented. These studies showed the onset of two reversible second-order phase transitions near 2.8 and 4.8 GPa. The pressure dependence of Raman bands provides strong evidence that the first phase transition involves the loss of the WO6 tilt mode around pseudotetragonal axis. The second transition is likely related to some shift of the W atoms and/or tilting of the WO6 octahedra plus shift of the Bi atoms or the whole Bi2O2 layers. In contrast to the m=1 cation-deficient bismuth layered compounds, Bi2WO6 and Bi2MoO6 , no soft-mode behavior was observed for Bi2W2O9 and the transition at 4.8 GPa leads to symmetry lowering.

  3. Pressure-induced magnetic transition exceeding 30 K in the Yb-based heavy-fermion β -YbAlB4

    NASA Astrophysics Data System (ADS)

    Tomita, Takahiro; Kuga, Kentaro; Uwatoko, Yoshiya; Nakatsuji, Satoru

    2016-12-01

    Measurements of the electric resistivity ρ (T ) under pressure up to 8 GPa were performed on high-quality single crystals of the Yb-based heavy-fermion system β -YbAlB4 in the temperature range 2 pressure-induced magnetic ordering above the critical pressure Pc˜2 GPa. The clear difference in the phase diagram under pressure using two types of pressure media indicates that the transition temperature may be further enhanced under application of uniaxial pressure. With pressure, this phase-transition temperature TM is enhanced, reaching 32 K at 8 GPa, which is the highest transition temperature so far recorded for the Yb-based heavy-fermion compounds. The power-law exponent α in ρ =ρ0+A Tα below TM gradually changes from 3/2 to 5/2 with increasing pressure from 2 to 8 GPa. In contrast, the resistivity exhibits a T -linear behavior in the temperature range 2 ≤T ≤20 K and is insensitive to pressure below Pc. In this pressure regime, the magnetization is also nearly independent of pressure and shows no anomaly above 2 K. Our results indicate that a quantum critical point for β -YbAlB4 is also located near Pc in addition to the strange metal region near the ambient pressure.

  4. Pressure-induced phase transition on K{sub 2}MoO{sub 4}: A Raman scattering study and ab initio calculations

    SciTech Connect

    Paraguassu, W.; Saraiva, G.D.; Guerini, S.; Freire, P.T.C.; Abagaro, B.T.O.; Mendes Filho, J.

    2012-12-15

    This work reports high pressure Raman scattering results on dipotassium molybdate (K{sub 2}MoO{sub 4}). The effects of hydrostatic pressure on the vibrational properties of K{sub 2}MoO{sub 4} has been investigated in the pressure range from 0.5 to 7.3 GPa. This study also indicates that K{sub 2}MoO{sub 4} crystals exhibit a pressure-induced first-order phase transition at about 2.2 GPa from monoclinic to an unknown symmetry. Calculaions based on density-functional theory (DFT) unveiled the structural changes undergone by the K{sub 2}MoO{sub 4} system under hydrostatic pressure. The phase transition is connected with the increase of the polyhedral KO{sub 6} distortion due to an increased anionic interaction as volume decrease, therefore leading to tiltings and/or rotations of the MoO{sub 4} tetrahedra. The consequence of such tiltings and/or rotations of the MoO{sub 4} tetrahedra is to increase the disorder of these units. The high-pressure phase transforms directly into the ambient-pressure phase as pressure is released. - Graphical Abstract: Dipotassium molybdate (K{sub 2}MoO{sub 4}) belongs to the class of single molybdates and tungstates with a general composition of the A{sub 2}MO{sub 4} (A=Li, Na, K, Rb, Cs; {Mu}=Mo, W). At room temperature and ambient pressure, the crystal of K{sub 2}MoO{sub 4} is monoclinic and it belongs to the C2/m (C{sub 2h}{sup 3}) space group. This material is attracting a considerable attention due to its interesting structural and thermodynamic properties. This work reports a high pressure study on this system. Highlights: Black-Right-Pointing-Pointer We reports high pressure Raman scattering results on dipotassium molybdate. Black-Right-Pointing-Pointer Our study indicates a pressure-induced first-order phase transition at around 2.16 GPa. Black-Right-Pointing-Pointer DFT calculations indicate that phase transition is connected with the increase of KO{sub 6} distortion. Black-Right-Pointing-Pointer Tiltings and/or rotations of the Mo

  5. Temperature- and pressure-induced structural transitions in rare-earth-deficient ? (R = Y, Sm, Gd, Tb) Laves phases

    NASA Astrophysics Data System (ADS)

    Gratz, E.; Kottar, A.; Lindbaum, A.; Mantler, M.; Latroche, M.; Paul-Boncour, V.; Acet, M.; Barner, Cl; Holzapfel, W. B.; Pacheco, V.; Yvon, K.

    1996-10-01

    Electrical resistivity, thermal expansion, and temperature-dependent x-ray diffraction measurements on 0953-8984/8/43/026/img14 compounds give mutually consistent evidence for structural phase transitions at 740 K, 550 K, 600 K, and 450 K respectively for R = Y, Sm, Gd, Tb; 0 < x < 0.05. Arguments are given as to why most of the rare-earth - nickel compounds with the 1:2 ratio do not crystallize in the simple cubic Laves phase (C15 type) but show a superstructure of the cubic Laves phase at room temperature and at ambient pressure. This superstructure with the space group 0953-8984/8/43/026/img15 and a doubled cell parameter is characterized by ordered vacancies on the R sites. It is shown that the observed structural instabilities result in transitions to the cubic Laves phase (space group 0953-8984/8/43/026/img16), however with disordered vacancies at high temperatures. High-pressure x-ray powder diffraction experiments show that the phase transition in 0953-8984/8/43/026/img17 shifts down to room temperature for a pressure of 27 GPa.

  6. Pressure induced tetragonal to monoclinic transition in RbN{sub 3} studied from first principles theory

    SciTech Connect

    Vaitheeswaran, G. Babu, K. Ramesh

    2014-04-24

    Alkali metal azides are well known for their application as explosives and gas generators. They are used as precursors in synthesis of polymeric nitrogen, an ultimate green high energy density material. Among the alkali metal azides, rubidium azide RbN{sub 3} crystallizes in tetragonal structure with linear azide ions arranged in layers and binds through weak dispersive interactions. In this present work, we have studied the structural stability, electronic structure and optical properties of solid RbN{sub 3} by using van der Waals corrected density functional theory. We find that the ambient tetragonal structure undergoes a structural transition to monoclinic structure at 0.72 GPa, which is in good agreement with the experimental transition pressure of less than 1 GPa. The phonon frequencies at the gamma point are calculated and found that the lattice mode Eg softens under pressure which may supports the structural phase transition. The electronic band structure and optical properties are calculated by using Tran Blaha-modified Becke Johnson (TB-mBJ) functional and found that solid RbN{sub 3} is an insulator with a gap of 5.976 eV and the optical absorption starts with the UV light of wave length 207.5 nm.

  7. Revisit of pressure-induced phase transition in PbSe: Crystal structure, and thermoelastic and electrical properties

    DOE PAGES

    Wang, Shanmin; Zang, Chengpeng; Wang, Yongkun; ...

    2015-05-04

    Lead selenide, PbSe, an important lead chalcogenide semiconductor, has been investigated using in–situ high–pressure/high–temperature synchrotron x–ray diffraction and electrical resistivity measurements. For the first time, high–quality x-ray diffraction data were collected for the intermediate orthorhombic PbSe. Combined with ab initio calculations, we find a Cmcm, InI–type symmetry for the intermediate phase, which is structurally more favorable than the anti–GeS–type Pnma. At room temperature, the onset of the cubic–orthorhombic transition was observed at ~3.5 GPa with a ~3.4% volume reduction. At an elevated temperature of 1000 K, the reversed orthorhombic–to–cubic transition was observed at 6.12 GPa, indicating a positive Clapeyron slopemore » for the phase boundary. Interestingly, phase–transition induced elastic softening in PbSe was also observed, which can be mainly attributed to the loosely bonded trigonal prisms along the b–axis in the Cmcm structure. Compared with the cubic phase, orthorhombic PbSe exhibits a large negative pressure dependence of electrical resistivity. Additionally, thermoelastic properties of orthorhombic PbSe have been derived from isothermal compression data, such as temperature derivative of bulk modulus and thermally induced pressure.« less

  8. Revisit of pressure-induced phase transition in PbSe: Crystal structure, and thermoelastic and electrical properties

    SciTech Connect

    Wang, Shanmin; Zang, Chengpeng; Wang, Yongkun; Wang, Liping; Zhang, Jianzhong; Childs, Christian; Ge, Hui; Xu, Hongwu; Chen, Haiyan; He, Duanwei; Zhao, Yusheng

    2015-05-04

    Lead selenide, PbSe, an important lead chalcogenide semiconductor, has been investigated using in–situ high–pressure/high–temperature synchrotron x–ray diffraction and electrical resistivity measurements. For the first time, high–quality x-ray diffraction data were collected for the intermediate orthorhombic PbSe. Combined with ab initio calculations, we find a Cmcm, InI–type symmetry for the intermediate phase, which is structurally more favorable than the anti–GeS–type Pnma. At room temperature, the onset of the cubic–orthorhombic transition was observed at ~3.5 GPa with a ~3.4% volume reduction. At an elevated temperature of 1000 K, the reversed orthorhombic–to–cubic transition was observed at 6.12 GPa, indicating a positive Clapeyron slope for the phase boundary. Interestingly, phase–transition induced elastic softening in PbSe was also observed, which can be mainly attributed to the loosely bonded trigonal prisms along the b–axis in the Cmcm structure. Compared with the cubic phase, orthorhombic PbSe exhibits a large negative pressure dependence of electrical resistivity. Additionally, thermoelastic properties of orthorhombic PbSe have been derived from isothermal compression data, such as temperature derivative of bulk modulus and thermally induced pressure.

  9. Pressure-induced changes in the electron density distribution in α-Ge near the α-β transition

    SciTech Connect

    Li, Rui; Liu, Jing; Bai, Ligang; Shen, Guoyin; Tse, John S.

    2015-08-17

    Electron density distributions in α-Ge have been determined under high pressure using maximum entropy method with structure factors obtained from single crystal synchrotron x-ray diffraction in a diamond anvil cell. The results show that the sp{sup 3} bonding is enhanced with increasing pressure up to 7.7(1) GPa. At higher pressures but below the α-β transition pressure of 11.0(1) GPa, the sp{sup 3}-like electron distribution progressively weakens with a concomitant increase of d-orbitals hybridization. The participation of d-orbitals in the electronic structure is supported by Ge Kβ{sub 2} (4p-1s) x-ray emission spectroscopy measurements showing the reduction of 4s character in the valence band at pressures far below the α-β transition. The gradual increase of d-orbitals in the valence level in the stability field of α-Ge is directly related to the eventual structural transition.

  10. The pressure-induced phase transition studies of In2S3 and In2S3:Ce nanoparticles

    NASA Astrophysics Data System (ADS)

    Yao, Binbin; Zhu, Hongyang; Wang, Shuangming; Wang, Pan; Zhang, Mingzhe

    2014-02-01

    A novel method, gas-liquid phase chemical deposition is developed to prepare In2S3 and In2S3:Ce nanoparticles. The structural, morphology and composition feature of these two nanoparticles is studied by XRD, HRTEM, and XPS. In situ high-pressure synchrotron X-ray diffraction studies were carried out by using a diamond-anvil cell. The doping does not influence the tetragonal-to-cubic phase transition path while results in a lower phase transition pressure of In2S3:Ce nanoparticles (4.3 GPa) than that of In2S3 nanoparticles (7.1 GPa). The bulk moduli of tetragonal phases are B0=87.1±4.3 GPa and B0=55.6±4.1 GPa, respectively. The distinct high-pressure behaviors can be explained in term of the doped ions, causing lattice distortion and reducing structural stability of the In2S3 nanoparticles and further accelerating the phase transition.

  11. Delocalization in Cr3+ luminescence of clinochlore: A pressure-induced transition from single-ion emission to pair emission

    NASA Astrophysics Data System (ADS)

    O'Bannon, Earl; Williams, Quentin

    2017-10-01

    The luminescence spectra of Cr3+ in (Mg,Fe2+)5Al(Si3Al)O10(OH)8-clinochlore, a layered silicate compound, are reported to pressures of ∼25 GPa at 298 K: our results encompass emission from single-ions, paired neighbors and vibronic lines. A transition from sharp single Cr3+ ion (R-line) dominated emission to Cr-Cr pair (N-Line) dominated emission is observed under compression. Since Cr atoms are confined to a discrete layer within the structure, efficient Cr-Cr exchange only occurs within a single layer; the distance between the layers is too large for significant interlayer coupling to occur. This 2-dimensional, single-layer arrangement gives rise to three distinguishable Cr3+ nearest neighbor pairs. Neighbor lines are assigned based on ferromagnetic coupling of these three emitting pairs. We observe a decrease in the separation between the split components of the R-line under compression, confirming that the Cr sites become less distorted up to at least ∼11.0 GPa. An increase in overlap between eg orbitals of neighboring Cr-ions (corresponding to delocalization of the excited state) under compression also likely occurs. The R-to N-line transition is fully reversible and hysteresis is not observed, indicating that this transition is purely electronic in nature. The intensity transfer between the single-ion and paired-ion emission changes with a ∼1/4th power law as a function of the Cr-Cr separation.

  12. Pressure induced magneto-structural phase transitions in layered RMn{sub 2}X{sub 2} compounds (invited)

    SciTech Connect

    Kennedy, Shane; Wang, Jianli; Campbell, Stewart; Hofmann, Michael; Dou, Shixue

    2014-05-07

    We have studied a range of pseudo-ternaries derived from the parent compound PrMn{sub 2}Ge{sub 2}, substituting for each constituent element with a smaller one to contract the lattice. This enables us to observe the magneto-elastic transitions that occur as the Mn-Mn nearest neighbour distance is reduced and to assess the role of Pr on the magnetism. Here, we report on the PrMn{sub 2}Ge{sub 2−x}Si{sub x}, Pr{sub 1−x}Y{sub x}Mn{sub 2}Ge{sub 2}, and PrMn{sub 2−x}Fe{sub x}Ge{sub 2} systems. The pressure produced by chemical substitution in these pseudo-ternaries is inherently non-uniform, with local pressure variations dependent on the local atomic distribution. We find that concentrated chemical substitution on the R or X site (e.g., in Pr{sub 0.5}Y{sub 0.5}Mn{sub 2}Ge{sub 2} and PrMn{sub 2}Ge{sub 0.8}Si{sub 1.2}) can produce a separation into two distinct magnetic phases, canted ferromagnetic and canted antiferromagnetic, with a commensurate phase gap in the crystalline lattice. This phase gap is a consequence of the combination of phase separation and spontaneous magnetostriction, which is positive on transition to the canted ferromagnetic phase and negative on transition to the canted antiferromagnetic phase. Our results show that co-existence of canted ferromagnetic and antiferromagnetic phases depends on chemical pressure from the rare earth and metalloid sites, on local lattice strain distributions and on applied magnetic field. We demonstrate that the effects of chemical pressure bear close resemblance to those of mechanical pressure on the parent compound.

  13. Pressure-induced phase transitions of exposed curved surface nano-TiO{sub 2} with high photocatalytic activity

    SciTech Connect

    Huang, Yanwei E-mail: wangling@hpstar.ac.cn; Chen, Fengjiao; Li, Xin; Yuan, Ye; Samanta, Sudeshna; Yu, Zhenhai; Rahman, Saqib; Wang, Lin E-mail: wangling@hpstar.ac.cn; Dong, Haini; Zhang, Jun; Yang, Ke; Yan, Shuai

    2016-06-07

    We report a unique phase transition in compressed exposed curved surface nano-TiO{sub 2} with high photocatalytic activity using in situ synchrotron X-ray diffraction and Raman Spectroscopy. High-pressure studies indicate that the anatase phase starts to transform into baddeleyite phase upon compression at 19.4 GPa, and completely transforms into the baddeleyite phase above 24.6 GPa. Upon decompression, the baddeleyite phase was maintained until the pressure was released to 6.4 GPa and then transformed into the α-PbO{sub 2} phase at 2.7 GPa. Together with the results of high-resolution transmission electron microscopy and the pressure-volume relationship, this phase transition's characteristics during the compression-decompression cycle demonstrate that the truncated biconic morphology possessed excellent stability. This study may provide an insight to the mechanisms of stability for high photocatalytic activity of nano-TiO{sub 2}.

  14. Pressure-induced phase transition and electrical properties of thermoelectric Al-doped Mg{sub 2}Si

    SciTech Connect

    Zhao, Jianbao; Tse, John S.; Liu, Zhenxian; Gordon, Robert A.; Takarabe, Kenichi; Reid, Joel

    2015-10-14

    A recent study has shown the thermoelectric performance of Al-doped Mg{sub 2}Si materials can be significantly enhanced at moderate pressure. To understand the cause of this phenomenon, we have performed in situ angle dispersive X-ray diffraction and infrared reflectivity measurements up to 17 GPa at room temperature. Contrary to previous experiment, using helium as a pressure transmission medium, no structural transformation was observed in pure Mg{sub 2}Si. In contrast, a phase transition from cubic anti-fluorite (Fm-3m) to orthorhombic anti-cotunnite (Pnma) was observed in the Al-doped sample at 10 GPa. Infrared reflectivity measurements show the electrical conductivity increases with pressure and is further enhanced after the phase transition. The electron density of states at the Fermi level computed form density functional calculations predict a maximum thermoelectric power factor at 1.9 GPa, which is in good agreement with the experimental observation.

  15. Pressure-induced phase transition in La1–xSmxO0.5F0.5BiS2

    DOE PAGES

    Fang, Y.; Yazici, D.; White, B. D.; ...

    2015-09-15

    Electrical resistivity measurements on La1–xSmxO0.5F0.5BiS2 (x = 0.1, 0.3, 0.6, 0.8) have been performed under applied pressures up to 2.6 GPa from 2 K to room temperature. The superconducting transition temperature Tc of each sample significantly increases at a Sm-concentration dependent pressure Pt, indicating a pressure-induced phase transition from a low-Tc to a high-Tc phase. At ambient pressure, Tc increases dramatically from 2.8 K at x = 0.1 to 5.4 K at x = 0.8; however, the Tc values at P > Pt decrease slightly with x and Pt shifts to higher pressures with Sm substitution. In the normal state,more » semiconducting-like behavior is suppressed and metallic conduction is induced with increasing pressure in all of the samples. Furthermore, these results suggest that the pressure dependence of Tc for the BiS2-based superconductors is related to the lattice parameters at ambient pressure and enable us to estimate the evolution of Tc for SmO0.5F0.5BiS2 under pressure.« less

  16. Bader's topological analysis of the electron density in the pressure-induced phase transitions/amorphization in α-quartz from the catastrophe theory viewpoint

    NASA Astrophysics Data System (ADS)

    Merli, Marcello; Sciascia, Luciana

    2013-06-01

    In this work, the Bader's topological analysis of the electron density, coupled with Thom's catastrophe theory, was used to characterize the pressure-induced transformations in α-quartz. In particular, ab initio calculations of the α-quartz structures in the range 0-105 Gpa have been performed at the HF/DFT exchange-correlation terms level, using Hamiltonians based on a WC1LYP hybrid scheme. The electron densities calculated throughout the ab initio wave functions have been analysed by means of the Bader's theory, seeking for some catastrophic mechanism in the sense of Thom's theory. The analysis mainly showed that there is a typical fold catastrophe feature involving an O-O interaction at the quartz-coesite transition pressure, while the amorphization of α-quartz is coincident with an average distribution of the gradient field of the electron density around the oxygen atom which is typically observed in the free atoms. This approach is addressed to depict a phase transition from a novel viewpoint, particularly useful in predicting the stability of a compound at extreme conditions, especially in the absence of experimental data.

  17. Pressure-induced superconductivity and structural transitions in Ba(Fe0.9Ru0.1)2As2

    NASA Astrophysics Data System (ADS)

    Uhoya, Walter O.; Tsoi, Georgiy M.; Vohra, Yogesh K.; Sefat, Athena S.; Weir, Samuel T.

    2014-03-01

    Electrical transport and structural characterizations of isoelectronically substituted Ba(Fe0.9Ru0.1)2As2 have been performed as a function of pressure up to ~30 GPa and temperature down to ~10 K using designer diamond anvil cell. Similar to undoped members of the AFe2As2 (A = Ca, Sr, Ba) family, Ba(Fe0.9Ru0.1)2As2 shows anomalous a-lattice parameter expansion with increasing pressure and a concurrent ThCr2Si2 type isostructural (I4/mmm) phase transition from tetragonal (T) phase to a collapsed tetragonal (cT) phase occurring between 12 and 17 GPa where the a is maximum. Above 17 GPa, the material remains in the cT phase up to 30 GPa at 200 K. The resistance measurements show evidence of pressure-induced zero resistance that may be indicative of high-temperature superconductivity for pressures above 3.9 GPa. The onset of the resistive transition temperature decreases gradually with increasing pressure before completely disappearing for pressures above ~10.6 GPa near the T-cT transition. We have determined the crystal structure of the high-Tc phase of Ru-doped BaFe2As2 to remain as tetragonal (I4/mmm) by analyzing the X-ray diffraction pattern obtained at 10 K and 9.7 ± 0.7 GPa, as opposed to inferring the structural transition from electrical resistance measurement, as in a previous report [S.K. Kim, M.S. Torikachvili, E. Colombier, A. Thaler, S.L. Bud'ko, P.C. Canfield, Phys. Rev. B 84, 134525 (2011)].

  18. Raman anomalies as signatures of pressure induced electronic topological and structural transitions in black phosphorus: Experiments and theory

    NASA Astrophysics Data System (ADS)

    Gupta, Satyendra Nath; Singh, Anjali; Pal, Koushik; Chakraborti, Biswanath; Muthu, D. V. S.; Waghmare, U. V.; Sood, A. K.

    2017-09-01

    We report high-pressure Raman experiments of black phosphorus up to 24 GPa. The linewidths of first-order Raman modes Ag1, B2 g, and Ag2 of the orthorhombic phase show a minimum at 1.1 GPa. Our first-principles density functional analysis reveals that this is associated with the anomalies in electron-phonon coupling at the semiconductor to topological insulator transition through inversion of valence and conduction bands marking a change from trivial to nontrivial electronic topology. The frequencies of B2 g and Ag2 modes become anomalous in the rhombohedral phase at 7.4 GPa, and new modes appearing in the rhombohedral phase show anomalous softening with pressure. This is shown to originate from unusual structural evolution of black phosphorous with pressure, based on first-principles theoretical analysis.

  19. Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type

    NASA Astrophysics Data System (ADS)

    Nielsen, Morten B.; Ceresoli, Davide; Jørgensen, Jens-Erik; Prescher, Clemens; Prakapenka, Vitali B.; Bremholm, Martin

    2017-01-01

    The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not observe the B2 (CsCl type) structure at high pressure. Instead, the structural phase transition, starting at 65 GPa, from the ambient rock salt B1 structure results in a distorted CsCl-like B10 structure, irrespective of the pressure medium. Our result unambiguously confirms two recent density functional theory (DFT) studies predicting the B10 phase to be stable at these pressures, rather than the B2 (CsCl type) phase previously reported. The B10 structure appears to approach the B2 structure as pressure is increased further, but DFT calculations indicate that an L10 structure (AuCu type) is energetically favored.

  20. Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

    SciTech Connect

    Enamullah, .; Johnson, D. D.; Suresh, K. G.; Alam, Aftab

    2016-11-07

    Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L21) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range. Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. Furthermore, this information should help in controlling these potential spintronic materials.

  1. Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

    NASA Astrophysics Data System (ADS)

    Enamullah, Johnson, D. D.; Suresh, K. G.; Alam, Aftab

    2016-11-01

    Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L 21 ) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range. Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. This information should help in controlling these potential spintronic materials.

  2. Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

    DOE PAGES

    Enamullah, .; Johnson, D. D.; Suresh, K. G.; ...

    2016-11-07

    Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L21) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range. Antisitemore » disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. Furthermore, this information should help in controlling these potential spintronic materials.« less

  3. Rivastigmine hydrogen tartrate polymorphs: Solid-state characterisation of transition and polymorphic conversion via milling

    NASA Astrophysics Data System (ADS)

    Amaro, Maria Inês; Simon, Alice; Cabral, Lúcio Mendes; de Sousa, Valéria Pereira; Healy, Anne Marie

    2015-11-01

    Rivastigmine (RHT) is an active pharmaceutical ingredient that is used for the treatment of mild to moderately severe dementia in Alzheimer's disease, and is known to present two polymorphic forms and to amorphise upon granulation. To date there is no information in the scientific or patent literature on polymorphic transition and stability. Hence, the aim of the current study was to gain a fundamental understanding of the polymorphic forms by (1) evaluating RHT thermodynamic stability (monotropy or enantiotropy) and (2) investigating the potential for polymorphic transformation upon milling. The two polymorphic and amorphous forms were characterised using X-ray powder diffractometry, thermal analyses, infra-red spectroscopy and water sorption analysis. The polymorphic transition was found to be spontaneous (ΔG0 < 0) and exothermic (ΔH0 < 0), indicative of a monotropic polymorph pair. The kinetic studies showed a fast initial polymorphic transition characterised by a heterogeneous nucleation, followed by a slow crystal growth. Ball milling can be used to promote the polymorphic transition and for the production of RHT amorphous form.

  4. Prediction of Pressure-Induced Structural Transition and Mechanical Properties of MgY from First-Principles Calculations

    NASA Astrophysics Data System (ADS)

    Pu, Chun-Ying; Xun, Xian-Chao; Song, Hai-Zhen; Zhang, Fei-Wu; Lu, Zhi-Wen; Zhou, Da-Wei

    2016-01-01

    Using the particle swarm optimization algorithm on crystal structure prediction, we first predict that MgY alloy undergoes a first-order phase transition from CsCl phase to P4/NMM phase at about 55 GPa with a small volume collapse of 2.63%. The dynamical stability of P4/NMM phase at 55 GPa is evaluated by the phonon spectrum calculation and the electronic structure is discussed. The elastic constants are calculated, after which the bulk moduli, shear moduli, Young's modui, and Debye temperature are derived. The brittleness/ductile behavior, and anisotropy of two phases under pressure are discussed in details. Our results show that external pressure can change the brittle behavior to ductile at 10 GPa for CsCl phase and improve the ductility of MgY alloy. As pressure increases, the elastic anisotropy in shear of CsCl phase decreases, while that of P4/NMM phase remains nearly constant. The elastic anisotropic constructions of the directional dependences of reciprocals of bulk modulus and Young's modulus are also calculated and discussed. Supported by the Henan Joint Funds of the National Natural Science Foundation of China under Grant Nos. U1304612, U1404608, the National Natural Science Foundation of China under Grant Nos. 51501093, 51374132, and the Special Fund of the Theoretical Physics of China under Grant No. 11247222, Postdoctoral Science Foundation of China under Grant No. 2015M581767, and Young Core Instructor Foundation of Henan Province under Grant No. 2015GGJS-122

  5. Pressure-Induced Slip-System Transition in Forsterite: Single-Crystal Rheological Properties at Mantle Pressure and Temperature

    SciTech Connect

    Raterron,P.; Chen, J.; Li, L.; Weidner, D.; Cordier, P.

    2007-01-01

    Deformation experiments were carried out in a Deformation-DIA high-pressure apparatus (D-DIA) on oriented Mg2SiO4 olivine (Fo100) single crystals, at pressure (P) ranging from 2.1 to 7.5 GPa, in the temperature (T) range 1373-1677 K, and in dry conditions. These experiments were designed to investigate the effect of pressure on olivine dislocation slip-system activities, responsible for the lattice-preferred orientations observed in the upper mantle. Two compression directions were tested, promoting either [100] slip alone or [001] slip alone in (010) crystallographic plane. Constant applied stress ({sigma}) and specimen strain rates (Formula) were monitored in situ using time-resolved X-ray synchrotron diffraction and radiography, respectively. Transmission electron microscopy (TEM) investigation of the run products reveals that dislocation creep assisted by dislocation climb and cross slip was responsible for sample deformation. A slip transition with increasing pressure, from a dominant [100]-slip to a dominant [001]-slip, is documented. Extrapolation of the obtained rheological laws to upper-mantle P, T, and {sigma} conditions, suggests that [001]-slip activity becomes comparable to [100]-slip activity in the deep upper mantle, while [001] slip is mostly dominant in subduction zones. These results provide alternative explanations for the seismic anisotropy attenuation observed in the upper mantle, and for the 'puzzling' seismic-anisotropy anomalies commonly observed in subduction zones.

  6. Investigation of pressure-induced magnetic transitions in CoxFe3-xO4 spinels

    NASA Astrophysics Data System (ADS)

    Subías, G.; Cuartero, V.; García, J.; Blasco, J.; Lafuerza, S.; Pascarelli, S.; Mathon, O.; Strohm, C.; Nagai, K.; Mito, M.; Garbarino, G.

    2013-03-01

    Room temperature Fe and Co K-edge x-ray magnetic circular dichroism, synchrotron x-ray powder diffraction, and magnetization measurements were carried out to investigate the stability of the ferrimagnetic ground state in CoxFe3-xO4 (x=0, 1, 1.5, and 2) ferrites under pressure up to about 30 GPa using diamond anvil cells. The x-ray magnetic circular dichroism at the Fe K-edge is observed to decrease continuously up to the highest reached pressure by ˜50% in Fe3O4 (at 25 GPa) and by ˜70% in Co1.5Fe1.5O4 (at 16 GPa) and Co2FeO4 (at 21 GPa). In CoFe2O4, the suppression by ˜80% of the x-ray magnetic circular dichroic signal occurs simultaneously at both Fe and Co K-edges between 24 and 27 GPa. However, a continuous decrease of the dichroic signal with pressure is only observed at the Co K-edge, whereas the Fe K-edge dichroic intensity drops drastically. The synchrotron x-ray powder diffraction measurements indicate the occurrence of structural phase transitions at critical pressures in coincidence with the suppression of ferrimagnetism. In CoFe2O4, bulk magnetization measurements up to 26 GPa confirm the disappearance of ferrimagnetism and indicate an almost linear dependence of the magnetization with the magnetic field in the high pressure phase. We thus conclude that high-pressure CoFe2O4 is either paramagnetic or antiferromagnetic.

  7. Pressure-induced ferroelectric to paraelectric transition in LiTaO3 and (Li,Mg)TaO3

    DOE PAGES

    Yamanaka, Takamitsu; Nakamoto, Yuki; Takei, Fumihiko; ...

    2016-02-16

    , respectively, due to the structural transition from R3c to Pnma consistent with the x-ray diffraction results.« less

  8. Polymorphic Phase Transition in Superhydrous Phase B

    SciTech Connect

    Koch-Muller,M.; Dera, P.; Fei, Y.; Hellwig, H.; Liu, Z.; Van Orman, J.; Wirth, R.

    2005-01-01

    We synthesized superhydrous phase B (shy-B) at 22 GPa and two different temperatures: 1200 C (LT) and 1400 C (HT) using a multi-anvil apparatus. The samples were investigated by transmission electron microscopy (TEM), single crystal X-ray diffraction, Raman and IR spectroscopy. The IR spectra were collected on polycrystalline thin-films and single crystals using synchrotron radiation, as well as a conventional IR source at ambient conditions and in situ at various pressures (up to 15 GPa) and temperatures (down to -180 C). Our studies show that shy-B exists in two polymorphic forms. As expected from crystal chemistry, the LT polymorph crystallizes in a lower symmetry space group (Pnn2), whereas the HT polymorph assumes a higher symmetry space group (Pnnm). TEM shows that both modifications consist of nearly perfect crystals with almost no lattice defects or inclusions of additional phases. IR spectra taken on polycrystalline thin films exhibit just one symmetric OH band and 29 lattice modes for the HT polymorph in contrast to two intense but asymmetric OH stretching bands and at least 48 lattice modes for the LT sample. The IR spectra differ not only in the number of bands, but also in the response of the bands to changes in pressure. The pressure derivatives for the IR bands are higher for the HT polymorph indicating that the high symmetry form is more compressible than the low symmetry form. Polarized, low-temperature single-crystal IR spectra indicate that in the LT-polymorph extensive ordering occurs not only at the Mg sites but also at the hydrogen sites.

  9. Raman scattering studies of pressure-induced phase transitions in perovskite formates [(CH3)2NH2][Mg(HCOO)3] and [(CH3)2NH2][Cd(HCOO)3

    NASA Astrophysics Data System (ADS)

    Mączka, M.; Almeida da Silva, T.; Paraguassu, W.; Pereira da Silva, K.

    2016-03-01

    Pressure-dependent Raman studies were preformed on two dimethylammonium metal formates, [(CH3)2NH2][Mg(HCOO)3] (DMMg) and [(CH3)2NH2][Cd(HCOO)3] (DMCd). They revealed three pressure-induced transitions in the DMMg near 2.2, 4.0 and 5.6 GPa. These transitions are associated with significant distortion of the anionic framework and the phase transition at 5.6 GPa has also great impact on the DMA+ cation. The DMCd undergoes two pressure-induced phase transitions. The first transition occurred between 1.2 and 2.0 GPa and the second one near 3.6 GPa. The first transition leads to subtle structural changes associated with distortion of anionic framework and the later leads to significant distortion of the framework. In contrast to the DMMg, the third transition associated with distortion of DMA+ cation is not observed for the DMCd up to 7.8 GPa. This difference can be most likely associated with larger volume of the cavity occupied by DMA+ cation in the DMCd and thus weaker interactions between anionic framework and DMA+ cations.

  10. Pressure induced metallization of Germane

    NASA Astrophysics Data System (ADS)

    Martinez-Canales, M.; Bergara, A.; Feng, J.; Grochala, W.

    2006-09-01

    Recently reported superconductivity in lithium under pressure has renewed the interest on hydrogen and hydrogen-rich systems in the long standing quest for room temperature superconductivity. Although the required metallization of pure hydrogen cannot be achieved within correct experimental capabilities, chemical precompression exerted by heavier atoms in compounds with a large hydrogen content is expected to imply that lower pressures might be required to attain the metallic transition in these alloys. In this article, we present an ab initio analysis of pressure induced metallization of germane, as a particular case between group IVa hydrides. According to our calculations, metallization of germane is predicted to occur at an experimentally accessible pressure of around 70 GPa, which corresponds to a compression factor of 3.4.

  11. Polymorphic Phase Transitions: Macroscopic Theory and Molecular Simulation.

    PubMed

    Anwar, Jamshed; Zahn, Dirk

    2017-09-19

    Transformations in the solid state are of considerable interest, both for fundamental reasons and because they underpin important technological applications. The interest spans a wide spectrum of disciplines and application domains. For pharmaceuticals, a common issue is unexpected polymorphic transformation of the drug or excipient during processing or on storage, which can result in product failure. A more ambitious goal is that of exploiting the advantages of metastable polymorphs (e.g. higher solubility and dissolution rate) while ensuring their stability with respect to solid state transformation. To address these issues and to advance technology, there is an urgent need for significant insights that can only come from a detailed molecular level understanding of the involved processes. Whilst experimental approaches at best yield time- and space-averaged structural information, molecular simulation offers unprecedented, time-resolved molecular-level resolution of the processes taking place. This review aims to provide a comprehensive and critical account of state-of-the-art methods for modelling polymorph stability and transitions between solid phases. This is flanked by revisiting the associated macroscopic theoretical framework for phase transitions, including their classification, proposed molecular mechanisms, and kinetics. The simulation methods are presented in tutorial form, focusing on their application to phase transition phenomena. We describe molecular simulation studies for crystal structure prediction and polymorph screening, phase coexistence and phase diagrams, simulations of crystal-crystal transitions of various types (displacive/martensitic, reconstructive and diffusive), effects of defects, and phase stability and transitions at the nanoscale. Our selection of literature is intended to illustrate significant insights, concepts and understanding, as well as the current scope of using molecular simulations for understanding polymorphic

  12. New pressure induced phase transitions in mullite-type Bi2(Fe4-xMnx)O10-δ complex oxides

    SciTech Connect

    Kalita, Patricia E; Cornelius, Andrew L; Lipinska, Kristina E; Lufaso, Michael W; Kann, Zachary R; Sinogeikin, Stanislav; Hemmers, Oliver A; Schneider, Hartmut

    2016-07-29

    Single phased mullite-type Bi2Fe4-xMnxO10-δ mixed crystals (0.25 ± x ± 3.125) and the end-member Bi2Fe4O9, synthesized from the oxides by reaction sintering up to 825°C, were studied at high-pressures in order to probe their high-pressure behavior and any possible structural phase transitions. In-situ synchrotron radiation-based powder X-ray diffraction was carried out in a diamond anvil cell, under quasi-hydrostatic conditions, up to a pressure of about 20 GPa at room temperature for each sample. A pressure-induced phase transition was found in all samples. The transition appeared spread over a pressure range and was not completed at the top investigated pressure. This is the first report of a pressure-induced phase transition in Bi2Fe4-xMnxO10-δ mixed crystals.

  13. Atomistic origins of pressure-induced changes in the O K -edge x-ray Raman scattering features of Si O2 and MgSi O3 polymorphs: Insights from ab initio calculations

    NASA Astrophysics Data System (ADS)

    Yi, Yoo Soo; Lee, Sung Keun

    2016-09-01

    Despite its fundamental importance in condensed matter physics and geophysical implications, establishing the systematic and direct link between the pressure-induced structural changes in crystalline and noncrystalline low-z oxides and their corresponding evolution in O K -edge core-electron excitation features under extreme compression has been challenging. Here we calculated the site-resolved partial density of states and O K -edge x-ray Raman scattering (XRS) spectra for two of the important oxide phases in the Earth's lower mantle, MgSi O3 bridgmanite and post-bridgmanite, up to 120 GPa using ab initio calculations, revealing the electronic origins of the O K -edge features for oxides under compression. The absorption threshold (EA) and band gap increase linearly with a decrease in the O-O distance in diverse Si O2 and MgSi O3 high-pressure phases [EA(eV ) ≈-10.9 dO-O(Å ) +34.4 ] , providing a predictive relationship between the EA and the O-O distances in the oxide at high pressure. Despite densification, upon isobaric phase transition from bridgmanite to post-bridgmanite at 120 GPa, a decrease in band gap results in a decrease in edge energy because of an increase in O-O distance. The oxygen proximity is a useful structural proxy of oxide densification upon compression, as it explains the pressure-induced changes in O K -edge XRS features of crystalline and amorphous Si O2 and MgSi O3 at high pressures. These results can be applied to studies of the pressure-bonding transitions in a wide range of oxides under extreme compression.

  14. Investigation of polymorphic transitions of piracetam induced during wet granulation.

    PubMed

    Potter, Catherine B; Kollamaram, Gayathri; Zeglinski, Jacek; Whitaker, Darren A; Croker, Denise M; Walker, Gavin M

    2017-10-01

    Piracetam was investigated as a model API which is known to exhibit a number of different polymorphic forms. It is freely soluble in water so the possibility exists for polymorphic transformations to occur during wet granulation. Analysis of the polymorphic form present during lab-scale wet granulation, using water as a granulation liquid, was studied with powder X-ray diffraction and Raman spectroscopy as off-line and inline analysis tools respectively. Different excipients with a range of hydrophilicities, aqueous solubilities and molecular weights were investigated to examine their influence on these solution-mediated polymorphic transitions and experimental results were rationalised using molecular modelling. Our results indicated that as an increasing amount of water was added to the as-received piracetam FIII, a greater amount of the API dissolved which recrystallised upon drying to the metastable FII(6.403) via a monohydrate intermediary. Molecular level analysis revealed that the observed preferential transformation of monohydrate to FII is linked with a greater structural similarity between the monohydrate and FII polymorph in comparison to FIII. The application of Raman spectroscopy as a process analytical technology (PAT) tool to monitor the granulation process for the production of the monohydrate intermediate as a precursor to the undesirable metastable form was demonstrated. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Rotation-Induced Polymorphic Transitions in Bacterial Flagella

    NASA Astrophysics Data System (ADS)

    Vogel, Reinhard; Stark, Holger

    2013-04-01

    Bacteria propel themselves with the help of rotating helical flagella. They change their swimming direction during tumbling events in order to increase, for example, their supply of nutrients (chemotaxis). During tumbling a bacterial flagellum assumes different polymorphic states. Based on a continuum model for the motor-flagellum system, we demonstrate that a changing motor torque can initiate these polymorphic transformations. In particular, we investigate the run-and-stop tumble strategy of Rhodobacter sphaeroides which uses a coiled-to-normal transition in its single flagellum. We also show that torque reversal in single-flagellated Escherichia coli generates a normal-to-curly I transition as observed for tumbling E. coli that swim with a bundle of several flagella.

  16. Polymorphic transitions of diborane at sub- and near-megabar pressures

    PubMed Central

    Torabi, Amin; Murli, Chitra; Song, Yang; Staroverov, Viktor N.

    2015-01-01

    Recent theoretical investigations of high-pressure structures of diborane have yielded many intriguing predictions which have so far remained untested due to challenges of acquiring experimental data at extreme pressures. Here we report new pressure-induced polymorphic transformations of crystalline diborane observed between 36 and 88 GPa by in situ Raman spectroscopy and interpreted using electronic structure calculations. Two previously unknown phase transitions are identified near 42 and 57 GPa, as evidenced by significant changes in the Raman profiles. The corresponding new phases, labeled IV and V, consist of B2H6 molecules and have triclinic unit cells (P), as deduced through evolutionary structure search and comparison of experimental and simulated Raman spectra. Density-functional calculations suggest that, at pressures above 110 GPa, phase V will form new molecular structures consisting of one-dimensional (BH3)n chains and will become metallic near 138 GPa. Our findings make a significant contribution to the elucidation of the structures and properties of diborane in the near-megabar pressure region. PMID:26355077

  17. CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition

    NASA Astrophysics Data System (ADS)

    Gimondi, Ilaria; Salvalaglio, Matteo

    2017-09-01

    In this work, we describe the thermodynamics and mechanism of CO2 polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics, and committor analysis. We find that the phase transformation takes place through a concerted rearrangement of CO2 molecules, which unfolds via an anisotropic expansion of the CO2 supercell. Furthermore, at high pressures, we find that defected form I configurations are thermodynamically more stable with respect to form I without structural defects. Our computational approach shows the capability of simultaneously providing an extensive sampling of the configurational space, estimates of the thermodynamic stability, and a suitable description of a complex, collective polymorphic transition mechanism.

  18. CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition.

    PubMed

    Gimondi, Ilaria; Salvalaglio, Matteo

    2017-09-21

    In this work, we describe the thermodynamics and mechanism of CO2 polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics, and committor analysis. We find that the phase transformation takes place through a concerted rearrangement of CO2 molecules, which unfolds via an anisotropic expansion of the CO2 supercell. Furthermore, at high pressures, we find that defected form I configurations are thermodynamically more stable with respect to form I without structural defects. Our computational approach shows the capability of simultaneously providing an extensive sampling of the configurational space, estimates of the thermodynamic stability, and a suitable description of a complex, collective polymorphic transition mechanism.

  19. Pressure-induced interband optical transitions in an InAs0.8P0.2/InP quantum wire

    NASA Astrophysics Data System (ADS)

    Saravanan, S.; Peter, A. John; Lee, Chang Woo

    2015-12-01

    Hydrostatic pressure-induced exciton binding energy in an InAs0.8P0.2/InP quantum well wire is investigated taking into account the geometrical confinement effect. Numerical calculations are carried out using variational approach within the single-band effective-mass approximation. The compressive strain contribution to the confinement potential is included throughout the calculations. The energy difference of the ground and the first excited state is found with the consideration of spatial confinement effect in the influence of pressure. The second-order susceptibility of harmonic generation is carried out using the compact density method. The optical gain as a function of incident photon energy is computed in the presence of the hydrostatic pressure. The result shows that the range of wavelength for the potential applications of telecommunications (1.3-1.55 μm) can be obtained by the application of the hydrostatic pressure. We believe that the obtained results can be applied for tuning the ranges of fibre optical wavelength in telecommunications.

  20. Simulation of uranium dioxide polymorphs and their phase transitions

    NASA Astrophysics Data System (ADS)

    Fossati, Paul C. M.; Van Brutzel, Laurent; Chartier, Alain; Crocombette, Jean-Paul

    2013-12-01

    In this article first-principles DFT calculations and molecular dynamics simulations using empirical potentials have been used to study four different polymorphs of uranium dioxide that appear under high compressive and tensile deformations. It has been found, as expected, that the ground-state structure is the fluorite-type structure (space group Fm3¯m). Under high compressive deformation urania transforms into cotunnite-type structure (space group Pnma), as already known experimentally. The calculated transition pressure is 28 GPa in agreement with the experimental data. Under tensile deformation urania transforms into either scrutinyite-type structure (space group Pbcn) or rutile-type (space group P42/mnm) structure. These two phases are almost energetically degenerate; hence it is impossible to distinguish which phase is the most favorable. The transition pressure for both phases is found to be equal to -10 GPa. Subsequently, assessment of four of the most used empirical potentials for UO2—Morelon, Arima, Basak, and Yakub—have been carried out comparing the equations of state with those found with DFT calculations. The Morelon potential has been found to be the most accurate to describe the different urania polymorphs. Using this empirical potential and a dedicated minimization procedure, complete transition pathways between the ground state (Fm3¯m) and both tensile structures (Pbcn or P42/mnm) are described. Finally, uniaxial tensile load molecular dynamics simulations have been performed. It has been found that for load in the <100> direction urania transforms into the Pbcn structure while for load in the <110> direction it transits towards the P42/mnm structure.

  1. Pressure-induced zircon-type to scheelite-type phase transitions in YbPO{sub 4} and LuPO{sub 4}

    SciTech Connect

    Zhang, F.X. Lang, M.; Ewing, R.C. Lian, J.; Wang, Z.W.; Hu, J.; Boatner, L.A.

    2008-10-15

    The tetragonal orthophosphates, YbPO{sub 4} and LuPO{sub 4}, were studied by in situ X-ray diffraction (XRD) at pressures up to 52 and 43 GPa, respectively. A reversible phase transition from the zircon structure-type to the scheelite structure-type was found at {approx}22 GPa for YbPO{sub 4} and 19 GPa for LuPO{sub 4}. Coinciding with the transition from the zircon structure-type to the scheelite structure-type, there is a {approx}10% reduction in volume and a significant increase in the bulk modulus for both compounds. - Graphical abstract: The tetragonal orthophosphates, YbPO{sub 4} and LuPO{sub 4}, show reversible phase transitions from the zircon structure-type to the scheelite structure-type at {approx}22 and 19 Gpa, respectively. Coinciding with the phase transition, there is a {approx}10% reduction in unit cell volume.

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

    NASA Astrophysics Data System (ADS)

    Vattré, A.; Denoual, C.

    2016-07-01

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

  3. Pressure-induced structural transitions in M(O)O(3).xH(2)O (x = 1/2, 2) molybdenum trioxide hydrates: a Raman study.

    PubMed

    Liu, Dan; Lei, Weiwei; Chen, Xiaohui; Hao, Jian; Jin, Yunxia; Cui, Qiliang; Zou, Guangtian

    2009-12-31

    The high-pressure behaviors of M(O)O(3).1/2H(2)O and M(O)O(3).2H(2)O have been investigated by Raman spectroscopy in a diamond anvil cell up to 31.3 and 30.3 GPa, respectively. In the pressure range up to around 30 GPa, both M(O)O(3).1/2H(2)O and M(O)O(3).2H(2)O undergo two reversible structural phase transitions. We observed a subtle structural transition due to O-H...O hydrogen bond in M(O)O(3).1/2H(2)O at 3.3 GPa. We found a soft mode phase transition in M(O)O(3).2H(2)O at 6.6 GPa. At higher pressures, a frequency discontinuity shift and appearance of new peaks occurred in both M(O)O(3).1/2H(2)O and M(O)O(3).2H(2)O, indicating that the second phase transition is a first-order transition. The frequency redshift of the O-H stretching bands of M(O)O(3).1/2H(2)O and M(O)O(3).2H(2)O are believed to be related to the enhancement of the O-H...O weak hydrogen bonds under high pressures.

  4. Pressure-Induced Zircon-Type to Scheelite-Type Phase Transition in Orthophosphates YbPO4 and LuPO4

    SciTech Connect

    Zhang, F.; Maik, L; Ewing, R; Lian, J; Wang, Z; Hu, J; Boatner, L

    2008-01-01

    The tetragonal orthophosphates, YbPO4 and LuPO4, were studied by in situ X-ray diffraction (XRD) at pressures up to 52 and 43 GPa, respectively. A reversible phase transition from the zircon structure-type to the scheelite structure-type was found at not, vert, similar22 GPa for YbPO4 and 19 GPa for LuPO4. Coinciding with the transition from the zircon structure-type to the scheelite structure-type, there is a not, vert, similar 10% reduction in volume and a significant increase in the bulk modulus for both compounds.

  5. Predicted pressure-induced spin and electronic transition in double perovskite R2CoMnO6 (R = rare-earth ion).

    PubMed

    Zhao, Hong Jian; Zhou, Haiyang; Chen, Xiang Ming; Bellaiche, L

    2015-06-10

    Specific first-principles calculations are performed to predict structural, magnetic and electronic properties of seven double perovskite R2CoMnO6 materials, with R being a rare-earth ion, under hydrostatic pressure. All these compounds are found to undergo a first-order transition from a high spin (HS) to low spin (LS) state at a critical pressure (whose value is dependent on the R ion). Such transition not only results in a significant volume collapse but also yields a dramatic change in electronic structure. More precisely, the HS-to-LS transition is accompanied by a transition from an insulator to a half-metallic state in the R2CoMnO6 compounds having the largest rare-earth ionic radius (i.e., Nd, Sm, Gd and Tb) while it induces a change from an insulator to a semiconductor having a narrow band gap for the smallest rare-earth ions (i.e., R = Dy, Ho and Er). Experiments are called for to confirm these predictions.

  6. Pressure-induced structural evaluation and insulator-metal transition in the mixed spinel ferrite Z n0.2M g0.8F e2O4

    NASA Astrophysics Data System (ADS)

    Rahman, S.; Samanta, Sudeshna; Errandonea, D.; Yan, Shuai; Yang, Ke; Lu, Junling; Wang, Lin

    2017-01-01

    The effect of pressure on the electronic properties and crystal structure in a mixed spinel ferrite Z n0.2M g0.8F e2O4 was studied for the first time up to 48 GPa at room temperature using x-ray diffraction, Raman spectroscopy, and electrical transport measurements. The sample was cubic (spinel-type F d 3 ¯m ) at ambient pressure and underwent a pressure-induced structural transition to an orthorhombic phase (CaT i2O4-type B b m m ) at 21 GPa. This structural transformation corresponded to a first-order phase transition that involved 7.5% molar volume shrinkage. The onset of the Mott insulator-metal transition (IMT) around 20 GPa was due to a spin crossover mechanism that led to the F e3 + magnetic moment collapse. All the Raman modes disappeared at high pressures, which supported metallization. Analysis of structural and electrical transport measurements showed a simultaneous volume collapse and sharp IMT within a narrow pressure range. The orthorhombic high-pressure phase was found to have a higher conductivity than the cubic phase. The pressure dependence of the conductivity supported the metallic behavior of the high-pressure phase.

  7. Pressure Induced Phase Transition of Nanocrystalline and Bulk Maghemite (g-Fe2O3) to Hematite (a-Fe2O3)

    SciTech Connect

    Zhu, H.; Ma, Y; Yang, H; Ji, C; Hou, D; Guo, L

    2010-01-01

    Phase transition and bulk moduli of bulk and nanocrystalline {gamma}-Fe{sub 2}O{sub 3} were studied using synchrotron X-ray diffraction under high pressure. Contrary to most other nanomaterials, nanocrystalline {gamma}-Fe{sub 2}O{sub 3} begins to transform into {alpha}-Fe{sub 2}O{sub 3} at the same pressure as bulk {gamma}-Fe{sub 2}O{sub 3}, which is caused by a special structure of {gamma}-Fe{sub 2}O{sub 3}, in which there exist vacancies of crystal. It is believed that phase transition starts from a certain site of vacancy because of the stress concentration at vacancy sites. Compared to bulk material, nanocrystalline {gamma}-Fe{sub 2}O{sub 3} has a larger bulk modulus, which is ascribed to the large ratio of surface to volume.

  8. Pressure-induced tuning of phase transition and role of disorder in electrical transport properties of β-SrxV6O15

    NASA Astrophysics Data System (ADS)

    Akrap, Ana; Barišić, Neven; Gaal, Richard; Forró, László

    2007-12-01

    We report the resistivity and thermoelectric power of β-SrxV6O15 , for various stoichiometries, 0.6⩽x⩽1 , and under pressures up to 1.7GPa . The pristine system (x=1) exhibits a semiconductor-insulator transition at 155K , which is evidenced in both resistivity and thermopower and is probably induced by charge ordering. We observe a pronounced change in the nature of the phase transition under pressure and we attribute it to the tuning of the nearest neighbor Coulomb interaction V . At ambient pressure, as the system moves away from stoichiometry to x<1 , disorder is introduced into the strontium sublattice and the phase transition is immediately suppressed. The temperature dependence of the thermoelectric power gradually weakens as the system moves away from x=1 , indicating the importance of disorder. While for x<1 compound thermoelectric power shows evidence of a localized contribution to the conduction, which may involve polaronic effects, the activation energies speak against small polarons in the pristine x=1 compound. We explain our results in a model of conduction through localized states in the off-stoichiometric systems and of thermally activated conduction in the pristine system.

  9. Preparation, Magnetic Properties, and Pressure-Induced Transitions of Some MIIMIVF 6 ( MII=Ni, Pd, Cu; MIV=Pd, Pt, Sn) Complex Fluorides

    NASA Astrophysics Data System (ADS)

    Tressaud, Alain; Bartlett, Neil

    2001-12-01

    MIIMIVF6 (MII=Ni, Pd, Cu; MIV=Pd, Pt) and PdSnF6 complex fluorides have been synthesized via different preparative methods using either BrF3 as oxidizer and solvent, or solid state reactions. For MII=Ni, Pd, the phases crystallize in the rhombohedral space group Roverline3 (LiSbF6 type). Cationic ordering has been studied by X-ray diffraction and 119Sn Mössbauer resonance for PdSnF6. A lowering of symmetry has been observed when the involved divalent cation presents a Jahn-Teller configuration (CuII). Except for PdSnF6, which is paramagnetic down to 4 K, all compounds are Pd2F6-type ferromagnets at low temperature. This behavior has been related to the ordering between half-filled eg orbitals of the divalent cation and empty eg orbitals of the tetravalent cation. A drastic increase in conductivity has been observed under high pressures. In particular the insulator-semiconductor transition induced under pressure (up to 80 kbar) in Pd2F6 corresponds to a decrease of the electrical resistivity by six orders of magnitude. The assumption of an electronic transition induced under pressure from mixed oxidation states (MII+MIV) to an unique trivalent MIII oxidation state has been proposed.

  10. A DFT study of pressure-induced phase transitions, structural and electronic properties of Cu2ZnSnS4

    NASA Astrophysics Data System (ADS)

    Zhao, Yifen; Li, Decong; Liu, Zuming

    2016-06-01

    The structural properties, phase transitions, and electronic structures of Cu2ZnSnS4 (CZTS) in the three structures have been researched using the first-principles density functional theory (DFT). The results indicate that the energies of stannite (ST) and pre-mixed Cu-Au (PMCA) CZTS are higher than those of kesterite (KS) CZTS, indicating that the KS CZTS is more stable. We found the phase transition pressure between the KS and ST structures of CZTS is about 32 GPa. Moreover, for KS- and PMCA-CZTS, there exists in the mischcrystal phase between 52 GPa and 65 GPa. The band structures show that the KS- and ST-CZTS are direct band gap semiconductors. The band gaps of three-type CZTS increase with increasing pressure, and the maximum band gap of KS and ST structures for CZTS occurs at 50 GPa. However, PMCA CZTS possesses metal property. Furthermore, the PMCA CZTS translates from metal to the indirect semiconductor with increasing pressure. The results play an important role in future experimental and theoretical work for CZTS materials.

  11. Pressure-induced shift of Tc and structural transition in “122” type pnictide superconductor Ca0.34Na0.66Fe2As2

    DOE PAGES

    Zhang, Sijia; Zhao, Kan; Yu, Xiaohui; ...

    2016-07-11

    Here, the effect of pressure on superconductivity of “122” type Ca1-xNaxFe2As2 (x=0.66 single crystal is investigated through the temperature dependence of resistanc measurement. Optimal Na doped (Ca0.34Na0.66)Fe2As2 shows a superconductin transition with Tc ~ 33 K at ambient pressure. With application of pressure, T decreases nearly linearly with dTc/dP ~ -1.7K/GPa at pressures lower than 2 GPa and disappears gradually at higher pressure. The disappearance of superconductivit is also companied with the recovery of standard Fermi liquid behaviors of th normal-state transport properties. Moreover, (Ca0.34Na0.66)Fe2As2 exhibits a tetragona (T) to collapsed-tetragonal (cT) transition at about 3 GPa. The evolution omore » non-Fermi liquid behaviors and superconductivity under pressure are both relate to the interband fluctuations.« less

  12. Combined Raman scattering and ab initio investigation of pressure-induced structural phase transitions in the scintillator ZnWO4

    NASA Astrophysics Data System (ADS)

    Errandonea, D.; Manjón, F. J.; Garro, N.; Rodríguez-Hernández, P.; Radescu, S.; Mujica, A.; Muñoz, A.; Tu, C. Y.

    2008-08-01

    The room-temperature Raman scattering was measured in ZnWO4 up to 45 GPa. We report the pressure dependence of all the Raman-active phonons of the low-pressure wolframite phase. As pressure increases additional Raman peaks appear at 30.6 GPa due to the onset of a reversible structural phase transition to a distorted monoclinic β -fergusonite-type phase. The low-pressure and high-pressure phases coexist from 30.6 to 36.5 GPa. In addition to the Raman measurements we also report ab initio total-energy and lattice-dynamics calculations for the two phases. These calculations helped us to determine the crystalline structure of the high-pressure phase and to assign the observed Raman modes in both the wolframite and β -fergusonite phases. Based upon the ab initio calculations we propose the occurrence of a second phase transition at 57.6 GPa from the β -fergusonite phase to an orthorhombic Cmca phase. The pressure evolution of the lattice parameters and the atomic positions of wolframite ZnWO4 are also theoretically calculated, and an equation of state reported.

  13. Enhancement of superconductivity near the pressure-induced semiconductor-metal transition in the BiS₂-based superconductors LnO₀.₅F₀.₅BiS₂ (Ln = La, Ce, Pr, Nd).

    PubMed

    Wolowiec, C T; White, B D; Jeon, I; Yazici, D; Huang, K; Maple, M B

    2013-10-23

    Measurements of electrical resistivity were performed between 3 and 300 K at various pressures up to 2.8 GPa on the BiS2-based superconductors LnO0.5F0.5BiS2 (Ln=Pr, Nd). At lower pressures, PrO0.5F0.5BiS2 and NdO0.5F0.5BiS2 exhibit superconductivity with critical temperatures Tc of 3.5 and 3.9 K, respectively. As pressure is increased, both compounds undergo a transition at a pressure Pt from a low Tc superconducting phase to a high Tc superconducting phase in which Tc reaches maximum values of 7.6 and 6.4 K for PrO0.5F0.5BiS2 and NdO0.5F0.5BiS2, respectively. The pressure-induced transition is characterized by a rapid increase in Tc within a small range in pressure of ∼0.3 GPa for both compounds. In the normal state of PrO0.5F0.5BiS2, the transition pressure Pt correlates with the pressure where the suppression of semiconducting behaviour saturates. In the normal state of NdO0.5F0.5BiS2, Pt is coincident with a semiconductor-metal transition. This behaviour is similar to the results recently reported for the LnO0.5F0.5BiS2 (Ln=La, Ce) compounds. We observe that Pt and the size of the jump in Tc between the two superconducting phases both scale with the lanthanide element in LnO0.5F0.5BiS2 (Ln=La, Ce, Pr, Nd).

  14. Pressure Induced Phase Transition in PbTiO3 Studied by X-ray Absorption Spectroscopy at the Ti K edge

    SciTech Connect

    Dhaussy, A. C.; Marinel, S.; Veres, A.; Jaouen, N.; Itie, J. P.; Rogalev, A.

    2007-01-19

    The Ti-K edge X-ray Absorption Near Edge Structure (XANES) for CaTiO3 and PbTiO3 have been measured under high pressure in a diamond anvil cell at room temperature. Despite the huge absorption from the diamond cell and the sample high quality XANES allows us to observe that in CaTiO3 no change occurs when applying pressure, at the opposite of PbTiO3 in which the pre-edge features vary strongly. It allows studying the phase transition from ferroelectric to paraelectric phase in PbTiO3 from the local point of view. Under pressure the change in intensity of the pre-edge indicates qualitatively that the Ti atom is moving toward the centre of the oxygen octahedron along the c-axis.

  15. Pressure induced magnetic phase transition in RhFe{sub 3}N and IrFe{sub 3}N: An ab-initio study

    SciTech Connect

    Puvaneswari, S.; Manikandan, M.; Rajeswarapalanichamy, R.

    2016-05-06

    The structural, electronic, elastic and magnetic properties of RhFe{sub 3}N and IrFe{sub 3}N are investigated using ab-initio calculations based on density functional theory as implemented in VASP code within the gradient generalized approximation. The non-spin polarized and spin polarized calculations are performed for these nitrides at normal and high pressures. It is found that these ternary nitrides are stable in ferromagnetic state at normal pressure. The lattice constant and bulk modulus values are calculated. The electronic structure reveals that these nitrides are metallic at normal pressure. The calculated elastic constants indicate that they are mechanically stable at ambient pressure. Ferromagnetic to nonmagnetic phase transition is observed in RhFe{sub 3}N and IrFe{sub 3}N at high pressure. Ferromagnetism is quenched in these nitrides at high pressure.

  16. Isosymmetric pressure-induced bonding increase changes compression behavior of clinopyroxenes across jadeite-aegirine solid solution in subduction zones: ISOSYMMETRIC PHASE TRANSITION

    SciTech Connect

    Xu, Jingui; Zhang, Dongzhou; Fan, Dawei; Downs, Robert T.; Hu, Yi; Dera, Przemyslaw K.

    2017-01-01

    Pyroxenes are among the most important minerals of Earth's crust and upper mantle and play significant role in controlling subduction at convergent margins. In this study, synchrotron-based single-crystal X-ray diffraction experiments were carried out on a natural aegirine [NaFe3+Si2O6] sample at ambient temperature and high pressures to 60 GPa, simulating conditions within the coldest part of a subduction zone consisting of old lithosphere. The diffraction data reveal no obvious sign of structural phase transition in aegirine within this pressure range; however, several relevant structural parameter trends change noticeably at approximately 24 GPa, indicating the presence of the previously predicted isosymmetric bonding change, related to increase of coordination number of Na+ at M2 site. The pressure-volume data, fit with third-order Birch-Murnaghan (BM3) equation of state over the whole pressure range, yields KT0 = 126(2) GPa and K'T0 = 3.3(1), while separate BM3 fits performed for the 0–24.0 GPa and 29.9–60.4 GPa pressure ranges give KT0 = 118(3) GPa, K'T0 = 4.2(3) and KT0 = 133(2) GPa, K'T0 = 3.0(1), suggesting that the structure stiffens as a result of the new bond formation. Aegirine exhibits strong anisotropic compression with unit strain axial ratios ε1:ε2:ε3 = 1.00:2.44:1.64. Structural refinements reveal that NaO8 polyhedron is the most compressible and SiO4 tetrahedron has the lowest compressibility. The consequence of bonding transition is that the compressional behavior of aegirine below ~24 GPa and above that pressure is quite different, with likely consequences for relevant thermodynamic parameters and ion diffusion coefficients.

  17. Pressure-induced ferroelectric to paraelectric transition in LiTaO3 and (Li,Mg)TaO3

    SciTech Connect

    Yamanaka, Takamitsu; Nakamoto, Yuki; Takei, Fumihiko; Ahart, Muhtar; Mao, Ho-kwang; Hemley, Russell J.

    2016-02-16

    above 8 GPa, which we associate with the diminishing of difference in distances between Li-O and Ta-O bonds with pressure in both materials. Finally, Raman spectra show significant changes at 28 GPa and 33 GPa for LT and LMT, respectively, due to the structural transition from R3c to Pnma consistent with the x-ray diffraction results.

  18. Pressure-induced metallization of silane.

    PubMed

    Chen, Xiao-Jia; Struzhkin, Viktor V; Song, Yang; Goncharov, Alexander F; Ahart, Muhtar; Liu, Zhenxian; Mao, Ho-Kwang; Hemley, Russell J

    2008-01-08

    There is a great interest in electronic transitions in hydrogen-rich materials under extreme conditions. It has been recently suggested that the group IVa hydrides such as methane (CH(4)), silane (SiH(4)), and germane (GeH(4)) become metallic at far lower pressures than pure hydrogen at equivalent densities because the hydrogen is chemically compressed in group IVa hydride compounds. Here we report measurements of Raman and infrared spectra of silane under pressure. We find that SiH(4) undergoes three phase transitions before becoming opaque at 27-30 GPa. The vibrational spectra indicate the material transforms to a polymeric (framework) structure in this higher pressure range. Room-temperature infrared reflectivity data reveal that the material exhibits Drude-like metallic behavior above 60 GPa, indicating the onset of pressure-induced metallization.

  19. Pressure-induced metallization of silane

    PubMed Central

    Chen, Xiao-Jia; Struzhkin, Viktor V.; Song, Yang; Goncharov, Alexander F.; Ahart, Muhtar; Liu, Zhenxian; Mao, Ho-kwang; Hemley, Russell J.

    2008-01-01

    There is a great interest in electronic transitions in hydrogen-rich materials under extreme conditions. It has been recently suggested that the group IVa hydrides such as methane (CH4), silane (SiH4), and germane (GeH4) become metallic at far lower pressures than pure hydrogen at equivalent densities because the hydrogen is chemically compressed in group IVa hydride compounds. Here we report measurements of Raman and infrared spectra of silane under pressure. We find that SiH4 undergoes three phase transitions before becoming opaque at 27–30 GPa. The vibrational spectra indicate the material transforms to a polymeric (framework) structure in this higher pressure range. Room-temperature infrared reflectivity data reveal that the material exhibits Drude-like metallic behavior above 60 GPa, indicating the onset of pressure-induced metallization. PMID:18162539

  20. Pressure induced polymerization of Formates

    NASA Astrophysics Data System (ADS)

    Tschauner, Oliver

    2004-03-01

    The discovery of pressure induced polymerization of CO2 inspired us to search for C-O based chain structures forming at high pressure. We used salts of carboxylic acids as starting materials and exposed them to pressures between 10 and 30 GPa. Upon heating to temperatures above 1800 K we observed deprotonation and significant changes in the Raman shifts of C-O streching modes. Structure analysis based on powder diffraction patterns collected at sector 16 of the APS showed formation of extended C-O chain structures with the cations of the salts residing in the interchain spaces. These new high pressure polymers are interesting by their mechanical strength and provide basic molecular patterns of organic metallic conductors.

  1. Water percolation governs polymorphic transitions and conductivity of DNA.

    PubMed

    Brovchenko, Ivan; Krukau, Aliaksei; Oleinikova, Alla; Mazur, Alexey K

    2006-09-29

    We report on the first computer simulation studies of the percolation transition of water at the surface of the DNA double helix. With increased hydration, the ensemble of small clusters merges into a spanning water network via a quasi-two-dimensional percolation transition. This transition occurs strikingly close to the hydration level where the B form of DNA becomes stable in experiment. Formation of spanning water networks results in sigmoidlike acceleration of long-range ion transport in good agreement with experiment.

  2. Pressure-induced phase transitions of piezoelectric single crystals from the langasite family: La3Nb0.5Ga5.5O14 and La3Ta0.5Ga5.5O14.

    PubMed

    Pavlovska, A; Werner, S; Maximov, B; Mill, B

    2002-12-01

    The hydrostatic compression of piezoelectric single crystals of La(3)Nb(0.5)Ga(5.5)O(14) (LNG) and La(3)Ta(0.5)Ga(5.5)O(14) (LTG) was studied at pressures of up to 23 GPa in diamond-anvil high-pressure cells using single-crystal X-ray diffraction techniques. The reflection-intensity data for LNG and LTG were collected at pressures of up to 22.8 GPa and 16.7 GPa, respectively. Both compounds show anisotropic behaviour under pressure, which is caused by differences in bonding parallel to the a and c directions. The compression of strongly rigid structures leads to increasing internal strains and results, at pressures of 12.4 (3) GPa for LNG and 11.7 (3) GPa for LTG, in a transition to lower symmetry. The compressibilities along the c axis are almost the same for LNG and LTG through the whole investigated pressure range. In contrast, the pressure dependencies of the a axis of these materials are similar only for the initial phase, and the axial compressibilities for the high-pressure polymorphs of LNG and LTG are significantly different to each other. The volume compressibilities of trigonal LNG and LTG (space group P321) are about 0.007 GPa(-1); respective bulk moduli are 145 (3) GPa and 144 (2) GPa. The monoclinic high-pressure phases (space group A2) of LNG and LTG show differing compressions, which can be explained by the substitution of Ta(5+) for Nb(5+). Thus, the bulk moduli for the high-pressure polymorphs of LNG and LTG are B(0) = 93 (2) GPa and B(0) = 128 (12) GPa, respectively. The volume compressibilities of the high-pressure phases at 0.011 GPa(-1) for LNG and 0.008 GPa(-1) for LTG are higher than the initial phases, this effect being more pronounced in the case of LNG.

  3. An Exercise in X-Ray Diffraction Using the Polymorphic Transition of Nickel Chromite.

    ERIC Educational Resources Information Center

    Chipman, David W.

    1980-01-01

    Describes a laboratory experiment appropriate for a course in either x-ray crystallography or mineralogy. The experiment permits the direct observation of a polymorphic transition in nickel chromite without the use of a special heating stage or heating camera. (Author/GS)

  4. An Exercise in X-Ray Diffraction Using the Polymorphic Transition of Nickel Chromite.

    ERIC Educational Resources Information Center

    Chipman, David W.

    1980-01-01

    Describes a laboratory experiment appropriate for a course in either x-ray crystallography or mineralogy. The experiment permits the direct observation of a polymorphic transition in nickel chromite without the use of a special heating stage or heating camera. (Author/GS)

  5. Shock induced polymorphic transition in quartz, carbon, and boron nitride

    NASA Technical Reports Server (NTRS)

    Tan, Hua; Ahrens, Thomas J.

    1990-01-01

    The model proposed by Ahrens (1988) to explain the mechanism of the polymorphism in silicates is revised, and the revised model is applied to the quartz/stishovite, graphite/diamond, and graphite-boron nitride (g-BN) phase transformations. In this model, a key assumption is that transformation to a high-density amorphous or possibly liquid phase which rapidly crystallized to the high-pressure phase is triggered by the high temperatures in the shear band and upon crossing the metastable extension of a melting curve. Good agreement between the calcualted results and published data is obtained. The present theory predicts the standard entropy for cubic BN to be 0.4-0.5 J/g K.

  6. Shock induced polymorphic transition in quartz, carbon, and boron nitride

    NASA Technical Reports Server (NTRS)

    Tan, Hua; Ahrens, Thomas J.

    1990-01-01

    The model proposed by Ahrens (1988) to explain the mechanism of the polymorphism in silicates is revised, and the revised model is applied to the quartz/stishovite, graphite/diamond, and graphite-boron nitride (g-BN) phase transformations. In this model, a key assumption is that transformation to a high-density amorphous or possibly liquid phase which rapidly crystallized to the high-pressure phase is triggered by the high temperatures in the shear band and upon crossing the metastable extension of a melting curve. Good agreement between the calcualted results and published data is obtained. The present theory predicts the standard entropy for cubic BN to be 0.4-0.5 J/g K.

  7. Polymorphic Transitions in Cerium-Substituted Zirconolite (CaZrTi2O7)

    DOE PAGES

    Clark, Braeden M.; Sundaram, S. K.; Misture, Scott T.

    2017-07-19

    Compounds with the formulae CaZr1–xCexTi2O7 with x = 0.1–0.5 were synthesized by solid state reaction. Cerium was used as a surrogate for actinide elements. A transition from the 2M polymorph to the 4M polymorph (expanded unit cell due to cation ordering) in zirconolite was observed with increasing cerium content. The presence of both tri- and tetravalent Ce, contrary to formulation, was confirmed using X-ray absorption near edge spectroscopy, suggesting substitution on both Ca and Zr sites. Sintering was carried out via spark plasma sintering, during which the perovskite phase (Ca0.4Ce0.4TiO3) was stabilized due to the reducing conditions of this technique.more » Scanning electron microscopy and energy dispersive spectrometry revealed that the 2M polymorph was dilute in Ce content in comparison to the 4M-zirconolite. High temperature X-ray diffraction was used to detail the kinetics of perovskite to zirconolite transition. It was found that CaCeTi2O7 (cubic pyrochlore) formed as an intermediate phase during the transition. Lastly, our results show that a transition from 2M- to 4M-zirconolite occurs with increasing Ce content and can be controlled by adjusting the PO2 and the heat treatment temperature.« less

  8. Pressure-driven phase transition mechanisms revealed by quantum chemistry: l-serine polymorphs.

    PubMed

    Rychkov, Denis A; Stare, Jernej; Boldyreva, Elena V

    2017-03-01

    The present study delivers a computational approach for the understanding of the mechanism of phase transitions between polymorphs of small organic molecules. By using state of the art periodic DFT calculations augmented with dispersion corrections and an external stress tensor together with gas-phase cluster calculations, we thoroughly explained the reversible phase transitions of three polymorphs of the model system, namely crystalline l-serine in the pressure range up to 8 GPa. This study has shown that at the macroscopic level the main driving force of the phase transitions is the decrease in the volume of the crystal unit cell, which contributes to the enthalpy difference between the two forms, but not to the difference in their internal crystal energies. At the microscopic level we suggest that hydrogen bond overstrain leads to a martensitic-like, cooperative, displacive phase transition with substantial experimental hysteresis, while no such overstrain was found for the "normal type", atom per atom, reconstructive phase transition. The predicted pressures for the phase transitions deducted by the minimum enthalpy criterion are in reasonable agreement with the observed ones. By delivering unambiguous explanations not provided by previous studies and probably not accessible to experiment, this work demonstrates the predictive and explanatory power of quantum chemistry, confirming its indispensable role in structural studies.

  9. The nature of lipidic particles and their roles in polymorphic transitions.

    PubMed

    Hui, S W; Stewart, T P; Boni, L T

    1983-08-01

    The structural transition between bilayer (L alpha), inverted hexagonal (HII) and inverted cubic (CII) phases in mixtures of unsaturated phosphatidylethanolamines (PE) and phosphatidylcholines (PC) were investigated. Freeze fracture electron micrographs of intermediate stages of phase transitions showed that CII was a stable intermediate form between the L alpha--HII transition. The electron microscopic observation was supported by X-ray diffraction and 31P-NMR results. Detailed morphology revealed that during the L alpha--CII transition, interlamellae attachment points (conical lipidic particles) connect adjacent bilayers to form arrays of entrapped water pockets (inverted micelles). These water-containing spherical units were packed in a cubic lattice. In the CII to HII transition, these spherical units were linearly connected to form tubes. During the L alpha--HII transition, a ripple pattern was observed across the otherwise smooth lamellar. The troughs of the ripples were transformed into linear connections between adjacent bilayers, thereby converting multilayer structures into parallel tubes. No lipidic particles were involved in this type of transition. We show that there are different mechanisms involved in the L alpha, HII, CII polymorphic transitions, and that different types of 'lipidic particles' representing different molecular organizations may be involved in each case. Models of these transitions are proposed.

  10. Pressure-induced homothetic volume collapse in silicon clathrates

    NASA Astrophysics Data System (ADS)

    San Miguel, A.; Merlen, A.; Toulemonde, P.; Kume, T.; LeFloch, S.; Aouizerat, A.; Pascarelli, S.; Aquilanti, G.; Mathon, O.; LeBihan, T.; Itié, J.-P.; Yamanaka, S.

    2005-02-01

    The high-pressure properties of the Ba-doped silicon clathrate Ba8Si46 have been investigated combining X-ray diffraction and X-ray absorption spectroscopy. A pressure-induced isostructural phase transition associated with an important volume collapse takes place at 11.5 14 GPa. This transformation is characterized by the homothetic contraction of the silicon cages containing the Ba atoms. This transition is preceded by a change in the electronic structure at 5 GPa in good agreement with Raman spectroscopy observations (T. Kume et al., Phys. Rev. Lett., 90 (2003) 155503) that it is also of isostructural nature. The cage structure is preserved through the phase transitions allowing to obtain tetrahedral silicon with record interatomic distances as low as 2.13 Å. At the highest studied pressure of 49 GPa, the structure becomes irreversibly amorphous. The physical origin of the homothetic isostructural transitions is discussed.

  11. On the polymorphism of benzocaine; a low-temperature structural phase transition for form (II).

    PubMed

    Chan, Eric J; Rae, A David; Welberry, T Richard

    2009-08-01

    A low-temperature structural phase transition has been observed for form (II) of benzocaine (BZC). Lowering the temperature doubles the b-axis repeat and changes the space group from P2(1)2(1)2(1) to P112(1) with gamma now 99.37 degrees. The structure is twinned, the twin rule corresponding to a 2(1) screw rotation parallel to a. The phase transition is associated with a sequential displacement parallel to a of zigzag bi-layers of ribbons perpendicular to b*. No similar phase transition was observed for form (I) and this was attributed to the different packing symmetries of the two room-temperature polymorphic forms.

  12. Pressure-induced elastic anomaly in a polyamorphous metallic glass

    NASA Astrophysics Data System (ADS)

    Zeng, Qiaoshi; Zeng, Zhidan; Lou, Hongbo; Kono, Yoshio; Zhang, Bo; Kenney-Benson, Curtis; Park, Changyong; Mao, Wendy L.

    2017-05-01

    The pressure-induced transitions discovered in metallic glasses (MGs) have attracted considerable research interest offering an exciting opportunity to study polyamorphism in densely packed systems. Despite the large body of work on these systems, the elastic properties of the MGs during polyamorphic transitions remain unclear. Here, using an in situ high-pressure ultrasonic sound velocity technique integrated with x-ray radiography and x-ray diffraction in a Paris-Edinburgh cell, we accurately determined both the compressional and shear wave velocities of a polyamorphous Ce68Al10Cu20Co2 MG up to 5.8 GPa. We observed elastic anomalies of a MG with minima (at ˜1.5 GPa) in the sound velocities, bulk modulus, and Poisson's ratio during its polyamorphic transition. This behavior was discussed in comparison to the elastic anomalies of silica glass and crystalline Ce.

  13. Atomistic pathways of the pressure-induced densification of quartz

    NASA Astrophysics Data System (ADS)

    Liang, Yunfeng; Miranda, Caetano R.; Scandolo, Sandro

    2015-10-01

    When quartz is compressed at room temperature it retains its crystal structure at pressures well above its stability domain (0-2 GPa), and collapses into denser structures only when pressure reaches 20 GPa. Depending on the experimental conditions, pressure-induced densification can be accompanied by amorphization; by the formation of crystalline, metastable polymorphs; and can be preceded by the appearance of an intermediate phase, quartz II, with unknown structure. Based on molecular dynamic simulations, we show that this rich phenomenology can be rationalized through a unified theoretical framework of the atomistic pathways leading to densification. The model emphasizes the role played by the oxygen sublattice, which transforms from a bcc-like order in quartz into close-packed arrangements in the denser structures, through a ferroelastic instability of martensitic nature.

  14. Polymorphic polytypic transition induced in crystals by interaction of spirals and 2D growth mechanisms

    NASA Astrophysics Data System (ADS)

    Aquilano, Dino; Veesler, Stéphane; Astier, Jean Pierre; Pastero, Linda

    2003-01-01

    The relationship between crystal polymorphism and polytypism can be revealed by surface patterns through the interlacing of the growth spirals. Simple high-symmetry structures as SiC, ZnS, CdI2 and more complex low-symmetry layered structures as n-paraffins, n-alcohols and micas are concerned with polymorphic-polytypic transition. In this paper, we will show for the first time, through in situ AFM observations and X-ray diffractometry, that a protein polymorph (P2 12 12 1α-amylase) locally changes, during growth, to a monoclinic P2 1 polytype, thanks to the screw dislocation activity. The interplay between spiral steps and 2D nuclei of the polytypes coexisting in the same crystalline individual allows to foresee the consequences on the crystal quality. The discussion is extended to other mineral and biological molecules and a new general rule is proposed to explain the interactions between surface patterns and the bulk crystal structure.

  15. Improved tabletability after a polymorphic transition of delta-mannitol during twin screw granulation.

    PubMed

    Vanhoorne, V; Bekaert, B; Peeters, E; De Beer, T; Remon, J-P; Vervaet, C

    2016-06-15

    In most formulations processed via continuous twin screw granulation microcrystalline cellulose (MCC) and/or lactose are used as excipients, but mannitol is also a preferred excipient for wet granulation and tableting due to its non-hygroscopicity and inertness. Therefore, the aim of the current study was to investigate the influence of process parameters on critical quality attributes of granules (moisture content, solid state, morphology, size distribution, specific surface area, friability, flowability and hygroscopicity) and tablets (tensile strength and friability) after twin screw granulation of δ-mannitol. The δ-polymorph was selected since a moisture-induced transformation to β-mannitol was observed during batch wet granulation, which exhibited a unique morphology with a large surface area and improved tabletability. A full factorial experimental design was performed, varying screw speed (400-900rpm), granulation temperature (25-40°C), number of kneading elements (6 or 12) and liquid-to-solid (L/S) ratio, on the granulation unit of a ConsiGma™-25 line (a continuous powder-to-tablet manufacturing system). After tray drying the granules were milled and tableted. The results showed that the polymorphic transition from δ- to β-mannitol also occurred during twin screw granulation, although the residence time and L/S ratios were much lower in continuous twin screw granulation compared to batch processing. However, the polymorphic transition was not complete in all experiments and depended on the L/S ratio, screw speed and number of kneading elements. Nevertheless all granules exhibited the unique morphology linked to the polymorphic transition and had a superior tabletability compared to granules produced with β-mannitol as starting material. This was attributed to enhanced plastic deformation of the granules manufactured using δ-mannitol as starting material. In addition, it was concluded that mannitol was granulated via a different mechanism than

  16. Electric Field-Induced Phase Transitions in Ferroelectrics at Polymorphic Phase Boundaries

    NASA Astrophysics Data System (ADS)

    Iamsasri, Thanakorn

    Ferroelectric and dielectric materials are used in many applications, including capacitors, actuators, and energy harvesting. In general, the piezoelectric and dielectric properties of these materials reach a maximum at the morphotropic or polymorphic phase boundary, which lie between two different phases of the same structure type. At the phase boundary, the two coexisting phases have similar free energies. By applying external stimuli such as pressures or electric fields, the free energies of two phases can be changed, resulting in an induced phase transition. Electric field-induced phase transitions in ferroelectrics have been observed using transmission electron microscopy (TEM) and X-ray diffraction (XRD). However, there are limited studies on the field-induced phase transitions of ferroelectrics because it requires a characterization technique that can probe structural evolution under electric fields. This study investigates the field-induced phase transitions of ferroelectrics and dielectrics using a combination of synchrotron XRD techniques including in situ XRD under electric fields, high resolution XRD, and time-resolved XRD. This combination of characterization techniques allows one to observe a field-induced phase transition and also quantify it using the intensities and positions of peaks from XRD patterns. Two different material systems are investigated in this study: Li-modified Na0.5K 0.5NbO3 (LNKN) and BaTiO3-BiZn0.5Ti 0.5O3 (BT-BZT). LNKN is a ferroelectric, and BT-BZT is a relaxorferroelectric (i.e. exhibits frequency dependence of dielectric permittivity). For both LNKN and BT-BZT, the field-induced phase transition was observed only in compositions located at the polymorphic phase boundary, but never in single-phase compositions. This result shows that the field-induced phase transition is therefore closely related to the high piezoelectric properties at the phase boundary. Additionally, domain reorientation in single-phase orthorhombic LNKN

  17. Pressure induced insulator-metal transition and giant negative piezoresistance in Pr0.6Ca0.4Mn0.96Al0.04O3 polycrystal

    NASA Astrophysics Data System (ADS)

    Arumugam, S.; Thiyagarajan, R.; Kalaiselvan, G.; Sivaprakash, P.

    2016-11-01

    The effect of external hydrostatic pressure (P) on the magnetization (M) and resistivity (ρ) properties of charge-orbital (CO) ordered-insulating phase-separated manganite Pr0.6Ca0.4Mn0.96Al0.04O3 system is reported here. At ambient P, CO ordering transition and spin-canting in the AFM are observed at 223 K and 55 K respectively in M(T) and ρ(T) measurements. Application of P increases simultaneously the magnitude of magnetization (M) and transition temperature, and weakens the CO ordering in M(T) measurements up to 0.98 GPa. During ρ(T) measurements, P induces an insulator-metallic transition (TIM) at 1.02 GPa, and further increase of P up to 2.84 GPa leads to increase of TIM (dTIM/dP =21.6 K/GPa). ρ at TIM is reduced about three orders of magnitude at 2.84 GPa, and leads to the giant negative piezoresistance (~98%). These results are analyzed separately in two temperature regions i.e., below and above TIM by power function equation and small polaronic hopping model respectively. It is understood from these analyses that the application of P suppresses the Jahn-Teller distortions, electron-electron and electron-magnon scattering factors, and induces the insulator-metal transition in Pr0.6Ca0.4Mn0.96Al0.04O3 system.

  18. Pressure-induced phase transitions and correlation between structure and superconductivity in iron-based superconductor Ce(O(0.84)F(0.16))FeAs.

    PubMed

    Zhao, Jinggeng; Liu, Haozhe; Ehm, Lars; Dong, Dawei; Chen, Zhiqiang; Liu, Qingqing; Hu, Wanzheng; Wang, Nanlin; Jin, Changqing

    2013-07-15

    High-pressure angle-dispersive X-ray diffraction experiments on iron-based superconductor Ce(O(0.84)F(0.16))FeAs were performed up to 54.9 GPa at room temperature. A tetragonal to tetragonal isostructural phase transition starts at about 13.9 GPa, and a new high-pressure phase has been found above 33.8 GPa. At pressures above 19.9 GPa, Ce(O(0.84)F(0.16))FeAs completely transforms to a high-pressure tetragonal phase, which remains in the same tetragonal structure with a larger a-axis and smaller c-axis than those of the low-pressure tetragonal phase. The structure analysis shows a discontinuity in the pressure dependences of the Fe-As and Ce-(O, F) bond distances, as well as the As-Fe-As and Ce-(O, F)-Ce bond angles in the transition region, which correlates with the change in T(c) of this compound upon compression. The isostructural phase transition in Ce(O(0.84)F(0.16))FeAs leads to a drastic drop in the superconducting transition temperature T(c) and restricts the superconductivity at low temperature. For the 1111-type iron-based superconductors, the structure evolution and following superconductivity changes under compression are related to the radius of lanthanide cations in the charge reservoir layer.

  19. Prediction of the critical point of pressure-induced deformation-related phase transitions in aligned single-walled carbon nanotubes on the basis of extreme-low-frequency-shift Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Shen, Yanting; Zerulla, Dominic

    2017-05-01

    Experimental evidence investigating the high-pressure response (0-9 GPa) of aligned single-walled carbon nanotube (SWNT) arrays in the extreme low Raman shift region (10-100 cm-1, squash mode region) is provided to verify a predictive model for deformation-related phase transitions. In addition to the well-known radial breathing mode (RBM) and despite the technical challenges associated with the detection of Raman signals very close to the exciting laser frequency, clear SWNT squash mode peaks were identified and used to refine the predictive model. Furthermore, this paper investigates and proposes explanations for the detailed behavior of the pressure dependent cross-sectional transition. The results demonstrate experimentally, and confirm earlier theoretical models, that the critical pressure scales ∝1 /O (dt3) against the chirality dependent nanotube diameter dt. Finally, the pressure and chirality dependent Raman upshifts of the squash mode, characterizing the phase transition, are found to be larger than those of the RBM, respectively, confirming the general theoretical prediction of greater environmental sensitivity of squash modes.

  20. Irreversibility of Pressure Induced Boron Speciation Change in Glass

    PubMed Central

    Smedskjaer, Morten M.; Youngman, Randall E.; Striepe, Simon; Potuzak, Marcel; Bauer, Ute; Deubener, Joachim; Behrens, Harald; Mauro, John C.; Yue, Yuanzheng

    2014-01-01

    It is known that the coordination number (CN) of atoms or ions in many materials increases through application of sufficiently high pressure. This also applies to glassy materials. In boron-containing glasses, trigonal BO3 units can be transformed into tetrahedral BO4 under pressure. However, one of the key questions is whether the pressure-quenched CN change in glass is reversible upon annealing below the ambient glass transition temperature (Tg). Here we address this issue by performing 11B NMR measurements on a soda lime borate glass that has been pressure-quenched at ~0.6 GPa near Tg. The results show a remarkable phenomenon, i.e., upon annealing at 0.9Tg the pressure-induced change in CN remains unchanged, while the pressurised values of macroscopic properties such as density, refractive index, and hardness are relaxing. This suggests that the pressure-induced changes in macroscopic properties of soda lime borate glasses compressed up to ~0.6 GPa are not attributed to changes in the short-range order in the glass, but rather to changes in overall atomic packing density and medium-range structures. PMID:24442182

  1. Irreversibility of pressure induced boron speciation change in glass.

    PubMed

    Smedskjaer, Morten M; Youngman, Randall E; Striepe, Simon; Potuzak, Marcel; Bauer, Ute; Deubener, Joachim; Behrens, Harald; Mauro, John C; Yue, Yuanzheng

    2014-01-20

    It is known that the coordination number (CN) of atoms or ions in many materials increases through application of sufficiently high pressure. This also applies to glassy materials. In boron-containing glasses, trigonal BO3 units can be transformed into tetrahedral BO4 under pressure. However, one of the key questions is whether the pressure-quenched CN change in glass is reversible upon annealing below the ambient glass transition temperature (Tg). Here we address this issue by performing (11)B NMR measurements on a soda lime borate glass that has been pressure-quenched at ~0.6 GPa near Tg. The results show a remarkable phenomenon, i.e., upon annealing at 0.9Tg the pressure-induced change in CN remains unchanged, while the pressurised values of macroscopic properties such as density, refractive index, and hardness are relaxing. This suggests that the pressure-induced changes in macroscopic properties of soda lime borate glasses compressed up to ~0.6 GPa are not attributed to changes in the short-range order in the glass, but rather to changes in overall atomic packing density and medium-range structures.

  2. Pressure-induced transformations in molecular crystals

    SciTech Connect

    Taylor, R.D.; Hearne, G.R. |; Pasternak, M.P.

    1995-09-01

    A review is given on the unique features of the Moessbauer spectroscopy (MS) which by virtue of the quadrupole interaction and the lattice dynamics allows one to characterize some structural properties in the pressure-induced amorphous state of molecular crystals. Experiments were performed in GeI{sub 4}, SnI{sub 4} and SnBr{sub 4} by means of {sup 119}Sn and {sup 129}I MS with pressures to 35 GPa at cryogenic temperatures using diamond anvil cells.

  3. Experimental and first-principles calculation study of the pressure-induced transitions to a metastable phase in GaP O4 and in the solid solution AlP O4-GaP O4

    NASA Astrophysics Data System (ADS)

    Angot, E.; Huang, B.; Levelut, C.; Le Parc, R.; Hermet, P.; Pereira, A. S.; Aquilanti, G.; Frapper, G.; Cambon, O.; Haines, J.

    2017-08-01

    α -Quartz-type gallium phosphate and representative compositions in the AlP O4-GaP O4 solid solution were studied by x-ray powder diffraction and absorption spectroscopy, Raman scattering, and by first-principles calculations up to pressures of close to 30 GPa. A phase transition to a metastable orthorhombic high-pressure phase along with some of the stable orthorhombic C m c m CrV O4 -type material is found to occur beginning at 9 GPa at 320 ∘C in GaP O4 . In the case of the AlP O4-GaP O4 solid solution at room temperature, only the metastable orthorhombic phase was obtained above 10 GPa. The possible crystal structures of the high-pressure forms of GaP O4 were predicted from first-principles calculations and the evolutionary algorithm USPEX. A predicted orthorhombic structure with a P m n 21 space group with the gallium in sixfold and phosphorus in fourfold coordination was found to be in the best agreement with the combined experimental data from x-ray diffraction and absorption and Raman spectroscopy. This method is found to very powerful to better understand competition between different phase transition pathways at high pressure.

  4. Pressure-induced gelatinization of starch in excess water.

    PubMed

    Vallons, Katleen J R; Ryan, Liam A M; Arendt, Elke K

    2014-01-01

    High pressure processing is a promising non-thermal technology for the development of fresh-like, shelf-stable foods. The effect of high pressure on starch has been explored by many researchers using a wide range of techniques. In general, heat and pressure have similar effects: if sufficiently high, they both induce gelatinization of starch in excess water, resulting in a transition of the native granular structure to a starch paste or gel. However, there are significant differences in the structural and rheological properties between heated and pressurized starches. These differences offer benefits with respect to new product development. However, in order to implement high-pressure technology to starch and starch-containing products, a good understanding of the mechanism of pressure-induced gelatinization is necessary. Studies that are published in this area are reviewed, and the similarities and differences between starches gelatinized by pressure and by temperature are summarized.

  5. Pressure-induced transition from a spin glass to an itinerant ferromagnet in the half-doped manganite L0.5Ba0.5MnO3 (L=Sm and Nd) with quenched disorder

    NASA Astrophysics Data System (ADS)

    Takeshita, N.; Terakura, C.; Akahoshi, D.; Tokura, Y.; Takagi, H.

    2004-05-01

    The effect of quenched disorder on the multiphase competition has been investigated by examining the pressure phase diagram of the half-doped manganite L0.5Ba0.5MnO3 (L=Sm and Nd) with A-site disorders. Sm0.5Ba0.5MnO3, a spin-glass insulator at ambient pressure, switches to a ferromagnetic metal through an intermediate state with increasing pressure, followed by a rapid increase of the ferromagnetic transition temperature TC. The rapid increase of TC was also confirmed for Nd0.5Ba0.5MnO3. These observations indicate that the unusual suppression of the multicritical phase boundary in the A-site disordered system, previously observed as a function of the averaged A-site ionic radius, is essentially controlled by the pressure and hence the bandwidth. The effect of quenched disorder is therefore much more enhanced with approaching the multicritical region.

  6. Crystalline Morphology and Polymorphic Phase Transitions in Electrospun Nylon-6 Nanofibers

    SciTech Connect

    Liu,Y.; Cui, L.; Guan, F.; Gao, Y.; Hedin, N.; Zhu, L.; Fong, H.

    2007-01-01

    Uniform nylon-6 nanofibers with diameters around 200 nm were prepared by electrospinning. Polymorphic phase transitions and crystal orientation of nylon-6 in unconfined (i.e., as-electrospun) and a high T{sub g} (340 C) polyimide confined nanofibers were studied. Similar to melt-spun nylon-6 fibers, electrospun nylon-6 nanofibers also exhibited predominant, metastable {gamma}-crystalline form, and the {gamma}-crystal (chain) axes preferentially oriented parallel to the fiber axis. Upon annealing above 150 C, {gamma}-form crystals gradually melted and recrystallized into thermodynamically stable {alpha}-form crystals, which ultimately melted at 220 C. Release of surface tension accompanied this melt-recrystallization process, as revealed by differential scanning calorimetry. For confined nanofibers, both the melt-recrystallization and surface tension release processes were substantially depressed; {gamma}-form crystals did not melt and recrystallize into {alpha}-form crystals until 210 C, only 10 C below the T{sub m} at 220 C. After complete melting of nanoconfined crystals at 240 C and recrystallization at 100 C, only {alpha}-form crystals oriented perpendicular to the nanofiber axis were obtained. In the polyimide-confined nanofibers, the Brill transition (from the monoclinic {alpha}-form to a high-temperature monoclinic form) was observed at 180-190 C, which was at least 20 C higher than that in unconfined nylon-6 at {approx}160 C. This, again, was attributed to the confinement effect.

  7. Shock-induced polymorphic transition in quartz, carbon, and boron nitride

    SciTech Connect

    Ahrens, T.J.; Tan, H.

    1990-01-01

    A theory describing the polymorphism induced by shock waves in silicates, oxides, sulfides, and many inorganic solids is presented. Shock wave experiments conducted on these and other materials indicate that many transformations to high-pressure phases are triggered via the production of shear bands and, in some cases, formation of high-density amorphous phases. Shock states in the mixed phase regimes, of quartz, carbon, and boron nitride, are quantitatively described in terms of the properties of both their low- and high-pressure phases. Good agreement between the calculated results and measured Hugoniot data in the mixed phase regime is obtained. By fitting the pressures of the onset of the phase transition from graphite to diamond, and associating its triggering with crossing the extension of the metastable melting line of graphite, we obtain a similar shaped curve to the metastable melting line obtained by Bundy. Similarly, the transition from quartz to stishovite is associated with the metastable melting line of coesite. The present theory, when fit to the onset of the mixed phase regime of graphite like boron nitride transforming to cubic boron nitride Hugoniot, predicts the standard entropy for cubic BN to be 0.4-0.5 J/g K.

  8. Electrochemically-induced reversible transition from the tunneled to layered polymorphs of manganese dioxide.

    PubMed

    Lee, Boeun; Yoon, Chong Seung; Lee, Hae Ri; Chung, Kyung Yoon; Cho, Byung Won; Oh, Si Hyoung

    2014-08-14

    Zn-ion batteries are emerging energy storage systems eligible for large-scale applications, such as electric vehicles. These batteries consist of totally environmentally-benign electrode materials and potentially manufactured very economically. Although Zn/α-MnO2 systems produce high energy densities of 225 Wh kg(-1), larger than those of conventional Mg-ion batteries, they show significant capacity fading during long-term cycling and suffer from poor performance at high current rates. To solve these problems, the concrete reaction mechanism between α-MnO2 and zinc ions that occur on the cathode must be elucidated. Here, we report the intercalation mechanism of zinc ions into α-MnO2 during discharge, which involves a reversible phase transition of MnO2 from tunneled to layered polymorphs by electrochemical reactions. This transition is initiated by the dissolution of manganese from α-MnO2 during discharge process to form layered Zn-birnessite. The original tunneled structure is recovered by the incorporation of manganese ions back into the layers of Zn-birnessite during charge process.

  9. Electrochemically-induced reversible transition from the tunneled to layered polymorphs of manganese dioxide

    PubMed Central

    Lee, Boeun; Yoon, Chong Seung; Lee, Hae Ri; Chung, Kyung Yoon; Cho, Byung Won; Oh, Si Hyoung

    2014-01-01

    Zn-ion batteries are emerging energy storage systems eligible for large-scale applications, such as electric vehicles. These batteries consist of totally environmentally-benign electrode materials and potentially manufactured very economically. Although Zn/α-MnO2 systems produce high energy densities of 225 Wh kg−1, larger than those of conventional Mg-ion batteries, they show significant capacity fading during long-term cycling and suffer from poor performance at high current rates. To solve these problems, the concrete reaction mechanism between α-MnO2 and zinc ions that occur on the cathode must be elucidated. Here, we report the intercalation mechanism of zinc ions into α-MnO2 during discharge, which involves a reversible phase transition of MnO2 from tunneled to layered polymorphs by electrochemical reactions. This transition is initiated by the dissolution of manganese from α-MnO2 during discharge process to form layered Zn-birnessite. The original tunneled structure is recovered by the incorporation of manganese ions back into the layers of Zn-birnessite during charge process. PMID:25317571

  10. Pressure-induced non-superconducting phase of β-Na0.33V2O5 and the mechanism of high-pressure phase transitions in β-Na0.33V2O5 and β-Li0.33V2O5 at room temperature

    NASA Astrophysics Data System (ADS)

    Grzechnik, A.; Ueda, Y.; Yamauchi, T.; Hanfland, M.; Hering, P.; Potapkin, V.; Friese, K.

    2016-01-01

    The crystal structure of β-Na0.33V2O5 (C2/m, Z  =  6) has been studied on compression to 19 GPa at room temperature using synchrotron single-crystal diffraction in a diamond anvil cell. The vanadate bronze undergoes a phase transition to a non-superconducting phase at about 12 GPa due to changes of polyhedral connectivities in the vanadate framework and due to ordering of the Na+ cations. This novel structure (Cm, Z  =  6) is interpreted as an intermediate stage in the sequence of pressure-induced transformations in the β-A 0.33V2O5 bronzes (A: Li, Na) at room temperature. This study reveals the close relation between the loss of the two-leg ladder V-V system and non-superconducting state of the β-A 0.33V2O5 materials.

  11. Polymorphism control of superconductivity and magnetism in Cs(3)C(60) close to the Mott transition.

    PubMed

    Ganin, Alexey Y; Takabayashi, Yasuhiro; Jeglic, Peter; Arcon, Denis; Potocnik, Anton; Baker, Peter J; Ohishi, Yasuo; McDonald, Martin T; Tzirakis, Manolis D; McLennan, Alec; Darling, George R; Takata, Masaki; Rosseinsky, Matthew J; Prassides, Kosmas

    2010-07-08

    The crystal structure of a solid controls the interactions between the electronically active units and thus its electronic properties. In the high-temperature superconducting copper oxides, only one spatial arrangement of the electronically active Cu(2+) units-a two-dimensional square lattice-is available to study the competition between the cooperative electronic states of magnetic order and superconductivity. Crystals of the spherical molecular C(60)(3-) anion support both superconductivity and magnetism but can consist of fundamentally distinct three-dimensional arrangements of the anions. Superconductivity in the A(3)C(60) (A = alkali metal) fullerides has been exclusively associated with face-centred cubic (f.c.c.) packing of C(60)(3-) (refs 2, 3), but recently the most expanded (and thus having the highest superconducting transition temperature, T(c); ref. 4) composition Cs(3)C(60) has been isolated as a body-centred cubic (b.c.c.) packing, which supports both superconductivity and magnetic order. Here we isolate the f.c.c. polymorph of Cs(3)C(60) to show how the spatial arrangement of the electronically active units controls the competing superconducting and magnetic electronic ground states. Unlike all the other f.c.c. A(3)C(60) fullerides, f.c.c. Cs(3)C(60) is not a superconductor but a magnetic insulator at ambient pressure, and becomes superconducting under pressure. The magnetic ordering occurs at an order of magnitude lower temperature in the geometrically frustrated f.c.c. polymorph (Néel temperature T(N) = 2.2 K) than in the b.c.c.-based packing (T(N) = 46 K). The different lattice packings of C(60)(3-) change T(c) from 38 K in b.c.c. Cs(3)C(60) to 35 K in f.c.c. Cs(3)C(60) (the highest found in the f.c.c. A(3)C(60) family). The existence of two superconducting packings of the same electronically active unit reveals that T(c) scales universally in a structure-independent dome-like relationship with proximity to the Mott metal-insulator transition

  12. Crystalline Morphology and Polymorphic Phase Transitions in Electrospun Nylon 6 Nanofibers

    PubMed Central

    Liu, Yi; Cui, Li; Guan, Fangxiao; Gao, Yi; Hedin, Nyle E.; Zhu, Lei; Fong, Hao

    2008-01-01

    Uniform nylon 6 nanofibers with diameters around 200 nm were prepared by electrospinning. Polymorphic phase transitions and crystal orientation of nylon 6 in unconfined (i.e., as-electrospun) and a high Tg (340 °C) polyimide confined nanofibers were studied. Similar to melt-spun nylon 6 fibers, electrospun nylon 6 nanofibers also exhibited predominant, meta-stable γ crystalline form, and the γ-crystal (chain) axes preferentially oriented parallel to the fiber axis. Upon annealing above 150 °C, γ-form crystals gradually melted and recrystallized into the thermodynamically stable α-form crystals, which ultimately melted at 220 °C. Release of surface tension accompanied this melt-recrystallization process, as revealed by differential scanning calorimetry. For confined nanofibers, both the melt-recrystallization and surface tension release processes were substantially depressed; γ-form crystals did not melt and recrystallize into α-form crystals until 210 °C, only 10 °C below the Tm at 220 °C. After complete melting of nano-confined crystals at 240 °C and recrystallization at 100 °C, only α-form crystals oriented perpendicular to the nanofiber axis were obtained. In the polyimide-confined nanofibers, the Brill transition (from the monoclinic α-form to a high temperature monoclinic form) was observed at 180–190 °C, which was at least 20 °C higher than that in unconfined nylon 6 at approximately 160 °C. This, again, was attributed to the confinement effect. PMID:18698379

  13. Pressure induced phase transition in NaNbO3

    NASA Astrophysics Data System (ADS)

    Mishra, S. K.; Mittal, R.; Chaplot, S. L.; Hansen, Thomas

    2013-02-01

    We report high pressure powder neutron diffraction study in technologically important material sodium niobate using high-flux D20 neutron diffractometer at Institut Laue-Langevin, France. The measurements were carried out using Paris-Edinburgh cell upto 11 GPa in the pressure intervals of 1-2 GPa at 300 K. Rietveld refinement of the powder diffraction data revealed that diffraction patterns could be indexed using the orthorhombic structure (space group Pbcm) up to 6 GPa. Careful inspection of pressure dependence of diffraction data showed appearance and disappearance of certain superlattice reflections around 7 GPa. The new superlattice reflections that appear at 7 GPa, could be indexed by using an orthorhombic phase with space group Pbnm. We also observed that the response of the structural parameters with pressure is strongly anisotropic.

  14. Pressure-induced decomposition of indium hydroxide.

    PubMed

    Gurlo, Aleksander; Dzivenko, Dmytro; Andrade, Miria; Riedel, Ralf; Lauterbach, Stefan; Kleebe, Hans-Joachim

    2010-09-15

    A static pressure-induced decomposition of indium hydroxide into metallic indium that takes place at ambient temperature is reported. The lattice parameter of c-In(OH)(3) decreased upon compression from 7.977(2) to approximately 7.45 A at 34 GPa, corresponding to a decrease in specific volume of approximately 18%. Fitting the second-order Birch-Murnaghan equation of state to the obtained compression data gave a bulk modulus of 99 +/- 3 GPa for c-In(OH)(3). The c-In(OH)(3) crystals with a size of approximately 100 nm are comminuted upon compression, as indicated by the grain-size reduction reflected in broadening of the diffraction reflections and the appearance of smaller (approximately 5 nm) incoherently oriented domains in TEM. The rapid decompression of compressed c-In(OH)(3) leads to partial decomposition of indium hydroxide into metallic indium, mainly as a result of localized stress gradients caused by relaxation of the highly disordered indium sublattice in indium hydroxide. This partial decomposition of indium hydroxide into metallic indium is irreversible, as confirmed by angle-dispersive X-ray diffraction, transmission electron microscopy imaging, Raman scattering, and FTIR spectroscopy. Recovered c-In(OH)(3) samples become completely black and nontransparent and show typical features of metals, i.e., a falling absorption in the 100-250 cm(-1) region accompanied by a featureless spectrum in the 250-2500 cm(-1) region in the Raman spectrum and Drude-like absorption of free electrons in the region of 4000-8000 cm(-1) in the FTIR spectrum. These features were not observed in the initial c-In(OH)(3), which is a typical white wide-band-gap semiconductor.

  15. Thermal- and pressure-induced cooperative spin transition in the 2D and 3D coordination polymers {Fe(5-Br-pmd)z[M(CN)x]y} (M=AgI, AuI, NiII, PdII, PtII).

    PubMed

    Agustí, Gloria; Gaspar, Ana Belén; Muñoz, M Carmen; Real, José Antonio

    2007-11-12

    A new family of cyanide-based spin-crossover polymers with the general formula {Fe(5-Br-pmd)z[M(CN)x]y} [M=AgI (1), AuI (2), NiII (3), PdII (4), PtII (5); 5-Br-pmd=5-bromopyrimidine; z=1 or 2, x=2 or 4, and y=2 or 1] have been synthesized and characterized using single-crystal X-ray diffraction (XRD), X-ray powder diffraction (XRPD), magnetic susceptibility measurements, and differential scanning calorimetry (DSC). At 293 K, compound 1 presents the monoclinic space group C2/c, whereas at 120 K, it changes to the monoclinic space group P21/c. At 293 K, the crystal structure of 1 displays an uninodal three-dimensional network whose nodes, constituted of FeII, lie at the inversion center of an elongated octahedron. The equatorial bond lengths are defined by the N atoms of four [AgI(CN)2]- groups belonging to two crystallographically nonequivalent AgI atoms, Ag(1) and Ag(2). They are shorter than those of the axial positions occupied by the N atoms of the 5-Br-pmd ligands. The Fe-N average bond length of 2.1657(7) A is consistent with a high-spin (HS) state for the FeII ions. At 120 K, the crystal structure changes refer mainly to the FeII environment. There are two crystallographically independent FeII ions at this temperature, Fe(1) and Fe(2), which adopt the HS and low-spin (LS) states, respectively. The average Fe-N bond length for Fe(1) [2.174(5) A] and Fe(2) [1.955(5) A] agrees well with the reported magnetic data at this temperature. The spin transition of the FeII ions labeled as Fe(1) is found to be centered at Tc downward arrow=149 K and Tc upward arrow=167 K and accompanied by a drastic change of color from orange (HS) to red (LS). Magnetic susceptibility measurements under applied hydrostatic pressure performed on 1 have shown a linear displacement of the transition to higher temperatures while the hysteresis width remains unaltered in the interval of pressures of 105 Pa to 0.34 GPa. A further increase of the pressure induces the spin transition in the Fe(2

  16. Pressure-induced superconductivity in quasi-2D CeRhIn5

    PubMed

    Hegger; Petrovic; Moshopoulou; Hundley; Sarrao; Fisk; Thompson

    2000-05-22

    CeRhIn5 is a new heavy-electron material that crystallizes in a quasi-2D structure that can be viewed as alternating layers of CeIn3 and RhIn2 stacked sequentially along the tetragonal c axis. Application of hydrostatic pressure induces a first-order-like transition from an unconventional antiferromagnetic state to a superconducting state with T(c) = 2.1 K.

  17. Theoretical compressibilities of high-pressure ZnTe polymorphs

    NASA Astrophysics Data System (ADS)

    Franco, R.; Mori-Sánchez, P.; Recio, J. M.; Pandey, R.

    2003-11-01

    We report the results of a theoretical study of structural, electronic, and pressure-induced phase transition properties in ZnTe. Total energies of several high-pressure polymorphs are calculated using the density functional theory (DFT) formalism under the nonlocal approximation. Thermal effects are included by means of a nonempirical Debye-like model. In agreement with optical absorption data, the lowest direct gap of the zinc blende polymorph is found to follow a nonlinear pressure dependence that turns into linear behavior when expressed in terms of the decrease in the lattice parameter. The pressure stability ranges of cubic (zinc blende and rocksalt), trigonal (cinnabar), and orthorhombic (Cmcm) polymorphs are computed at static and room temperature conditions. Our calculations agree with the experimental and theoretical reported zinc blende →cinnabar→Cmcm pressure-induced phase sequence. Linear and bulk compressibilities are evaluated for the four polymorphs and reveal an anisotropic behavior of the cinnabar structure, which contrasts with the cubiclike compression of its shortest Zn-Te bonds. The qualitative trend shows a crystal that becomes relatively less compressible in the high-pressure phases.

  18. High-Pressure Induced New Phases and Properties in Typical Molecular Systems

    NASA Astrophysics Data System (ADS)

    Cui, Tian

    2013-06-01

    High pressure introduces new phases by the rearrangement of atoms and reconfigurations of electronic states in materials, often with new physical and chemical phenomena. Study of the new phases in typical molecular systems under high pressure is an interesting subject, such as energy storage materials of solid hydrogen and polymeric nitrogen, hydrogen-rich compound with high-Tc superconductivity under high pressure, high pressure induced metallization of hydrogen, etc. High-pressure structures and pressure-induced phase transitions in the typical molecular solids, such as solid iodine, CHBr3, N2/CN, HBr/HCl, hydrogen-rich compounds (H2S, ZrH2, AsH3, BaReH9, etc.), and group IVA hydrides (Si2H6, Ge2H6, Sn2H6, etc.) are investigated extensively by means of first-principles density functional theory and extensive prediction strategies (molecular dynamics simulation, simulated annealing, soft mode phase transition, random structure-searching method and evolutionary methodology etc.). The new structures and new properties derived from pressure-induced phase transitions in these typical molecular systems have been observed. It is showed that high pressure provides a path for producing new materials with new properties.

  19. Pressure-induced amorphization of La{sub 1/3}TaO{sub 3}

    SciTech Connect

    Noked, O.; Melchior, A.; Shuker, R.; Livneh, T.; Steininger, R.; Kennedy, B.J.; Sterer, E.

    2013-06-15

    La{sub 1/3}TaO{sub 3}, an A-site cation deficient perovskite, has been studied under pressure by synchrotron X-ray powder diffraction and Raman spectroscopy. It undergoes irreversible pressure induced amorphization at P=18.5 GPa. An almost linear unit cell volume decrease vs. pressure is observed from ambient pressure up to the phase transition. The Raman spectroscopy also shows amorphization at the same pressure, with positive shifts of all modes as a function of pressure. The pressure dependence of the E{sub g} and A{sub 1g} Raman modes arising from the octahedral oxygen network is discussed. - Graphical abstract: La{sub 1/3}Tao{sub 3} exhibits linear pressure–volume relation until irreversible pressure induced amorphization at 18.5 Gpa. - Highlights: • La{sub 1/3}TaO{sub 3} has been studied under pressure by synchrotron XRD and Raman spectroscopy. • La{sub 1/3}TaO{sub 3} undergoes irreversible pressure induced amorphization around 18.5 GPa. • The transition is manifested in both XRD and Raman measurements. • A linear P–V relation is observed from ambient pressure up to the phase transition.

  20. New routes to nitrogen-rich transition metal nitrides: Synthesis of novel polymorphs of Hf3N4

    NASA Astrophysics Data System (ADS)

    Salamat, Ashkan; Hector, A.; Gray, B.; Kimber, S.; Bouvier, P.; McMillan, P.

    2013-06-01

    One of the most obvious features of transition metal nitride chemistry is that the maximum formal oxidation state of the metal is rarely as high as in the corresponding oxides or fluorides. Much of the interest in the high oxidation phases stems from the desire to identify the next generation of photocatalytic materials with tuneable bandgaps. Experiments in the laser heated diamond anvil cell (LHDAC) between the direct reaction of metals and nitrogen have previously produced a number of important new main group nitride phases. This technique has also demonstrated its potential for formation of new nitrogen-rich transition metal nitride phases. Alternative methods with the development of ``soft'' routes to new phases with high nitrogen content also offer the possibility of obtaining metastable phases through topotactic conversions. Using LHDAC in situ with synchrotron angle dispersive diffraction techniques we have crystallised at high pressures and temperatures two novel polymorphs of Hf3N4. Starting with an amide-derived nanocrystalline Hf3N4 sample we have identified a novel tetragonal (I4/ m) polymorph at 15 GPa and 1500K and a second high pressure orthorhombic (Pnma) polymorph at 30 GPa and 2000 K. This study demonstrates that the combination of precursor-based synthesis and high-pressure crystallization could be very productive in synthesis of such nitrogen-rich phases.

  1. Pressure induced reactions amongst calcium aluminate hydrate phases

    SciTech Connect

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

    2011-06-15

    The compressibilities of two AFm phases (straetlingite 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.

  2. Pressure-induced amorphization and orientational disorder in potash alum

    NASA Astrophysics Data System (ADS)

    Sakuntala, T.; Arora, Akhilesh K.; Shekar, N. V. Chandra; Sahu, P. Ch

    2000-05-01

    Pressure-induced amorphization in potassium aluminium sulphate dodecahydrate (potash alum) has been studied using Raman spectroscopy in a diamond anvil cell up to a pressure of 15 GPa. In potash alum, some of the sulphate ions are misoriented with their S-O bond pointing towards potassium rather than aluminium, leading to an `orientational disorder' which ranges from 10 to 24% at ambient conditions. The disorder is quantified from the intensities of the Raman lines characteristic of the two orientations. The samples with low initial disorder exhibit a sequence of two structural phase transitions occurring at 1.5 and 9 GPa respectively. The phase above 1.5 GPa, which could be pressure quenched to ambient conditions, is found to be free from orientational disorder. On the other hand, in the samples with high initial disorder, the disorder is found to grow as a function of pressure and beyond a critical value the system turns amorphous, which is confirmed from the disappearance of sharp diffraction peaks. In view of these results it is apparent that the orientational disorder is the driving mechanism of amorphization in potash alum. The different initial disorders in different samples are believed to arise from a combination of a dynamic disorder (equilibrium) and a static disorder arising from the defects. This defect could possibly be a missing molecule in the water octahedra around the potassium ion.

  3. Polymorphism in Spin Transition Systems. Crystal Structure, Magnetic Properties, and Mössbauer Spectroscopy of Three Polymorphic Modifications of [Fe(DPPA)(NCS)(2)] [DPPA = (3-Aminopropyl)bis(2-pyridylmethyl)amine].

    PubMed

    Matouzenko, Galina S.; Bousseksou, Azzedine; Lecocq, Sylvain; van Koningsbruggen, Petra J.; Perrin, Monique; Kahn, Olivier; Collet, André

    1997-12-03

    Three polymorphic modifications A-C of [Fe(II)(DPPA)(NCS)(2)], where DPPA = (3-aminopropyl)bis(2-pyridylmethyl)amine is a new tetradentate ligand, have been synthesized, and their structures, magnetic properties, and Mössbauer spectra have been investigated. For polymorph A, variable-temperature magnetic susceptibility measurements as well as Mössbauer spectroscopy have revealed the occurrence of a rather gradual HS if LS transition without hysteresis, centered at about 176 K. The same methods have shown that polymorph B is paramagnetic over the temperature range 4.5-295 K, whereas polymorph C exhibits a very abrupt S = 2 if S = 0 transition with a hysteresis. The hysteresis width is 8 K, the transitions being centered at T(c) downward arrow = 112 K for decreasing and T(c) upward arrow = 120 K for increasing temperatures. The crystal structures of the three polymorphs have been solved by X-ray diffraction at 298 K. Polymorph A is triclinic, space group P&onemacr; with Z = 2, a = 8.710(2) Å, b = 15.645(2) Å, c = 7.985(1) Å, alpha = 101.57(1) degrees, beta = 112.59(2) degrees, and gamma = 82.68(2) degrees. Polymorph B is monoclinic, space group P2(1)/c with Z = 4, a = 8.936(2) Å, b = 16.855(4) Å, c = 13.645(3) Å, and beta = 97.78(2) degrees. Polymorph C is orthorhombic, space group Pbca with Z = 8, a = 8.449(2) Å, b = 14.239(2) Å, and c = 33.463(5) Å. In the three polymorphs, the asymmetric units are almost identical and consist of one chiral complex molecule with the same configuration and conformation. The distorted [FeN(6)] octahedron is formed by four nitrogen atoms belonging to DPPA and two provided by the cis thiocyanate groups. The two pyridine rings of DPPA are in fac positions. The main differences between the structures of the three polymorphs are found in their crystal packing. The stabilization of the high-spin ground state of polymorph B is tentatively explained by the presence of two centers of steric strain in the crystal lattice resulting

  4. The impact of room temperature polymorphism in K doped NaTaO3 on structural phase transition behaviour

    NASA Astrophysics Data System (ADS)

    Arulnesan, Shamanthini William; Kayser, Paula; Kennedy, Brendan J.; Knight, Kevin S.

    2016-06-01

    Temperature dependent high resolution neutron diffraction studies demonstrate that the sequence and temperatures of the crystallographic phase transitions in NaTaO3 are not impacted by doping with 1% K to form Na0.99K0.01TaO3. Rietveld analysis of the neutron diffraction data shows the structural transitions to be: Pbnm ↔ 723       K Cmcm ↔ 803   K P 4 / nbm ↔ 893   K Pm 3 bar m . The two orthorhombic polymorphs, Pbnm and Cmcm, differ fundamentally in the distortion and tilting of the octahedra, such that they cannot be obtained from each other via a continuous phase transition resulting in their co-existence between RT and 723 K. Chemical doping, does however, dramatically impact on the amount of the metastable Cmcm phase observed at room temperature.

  5. Pressure-induced exotic states in rare earth hexaborides.

    PubMed

    Sun, Liling; Wu, Qi

    2016-08-01

    Finding the exotic phenomena in strongly correlated electron systems (SCESs) and understanding the corresponding microphysics have long been the research frontiers of condensed matter physics. The remarkable examples for the intriguing phenomena discovered in past years include unconventional superconductivity, heavy Fermion behaviors, giant magneto-resistance and so on. A fascinating type of rare earth hexaboride RB6 (R  =  Sm, Yb, Eu and Ce) belongs to a strongly correlated electron system (SCES), but shows unusual ambient-pressure and high-pressure behaviors beyond the phenomena mentioned above. Particularly, the recent discovery of the coexistence of an unusual metallic surface state and an insulating bulk state in SmB6, known to be a Kondo insulator decades ago, by theoretical calculations and many experimental measurements creates new interest for the investigation of the RB6. This significant progress encourages people to revisit the RB6 with an attempt to establish a new physics that links the SCES and the unusual metallic surface state which is a common feature of a topological insulator (TI). It is well known that pressure has the capability of tuning the electronic structure and modifying the ground state of solids, or even inducing a quantum phase transition which is one of the kernel issues in studies of SCESs. In this brief review, we will describe the progress in high pressure studies on the RB6 based on our knowledge and research interests, mainly focusing on the pressure-induced phenomena in YbB6 and SmB6, especially on the quantum phase transitions and their connections with the valence state of the rare earth ions. Moreover, some related high-pressure results obtained from CeB6 and EuB6 are also included. Finally, a summary is given in the conclusions and perspectives section.

  6. Pressure-induced exotic states in rare earth hexaborides

    NASA Astrophysics Data System (ADS)

    Sun, Liling; Wu, Qi

    2016-08-01

    Finding the exotic phenomena in strongly correlated electron systems (SCESs) and understanding the corresponding microphysics have long been the research frontiers of condensed matter physics. The remarkable examples for the intriguing phenomena discovered in past years include unconventional superconductivity, heavy Fermion behaviors, giant magneto-resistance and so on. A fascinating type of rare earth hexaboride RB6 (R  =  Sm, Yb, Eu and Ce) belongs to a strongly correlated electron system (SCES), but shows unusual ambient-pressure and high-pressure behaviors beyond the phenomena mentioned above. Particularly, the recent discovery of the coexistence of an unusual metallic surface state and an insulating bulk state in SmB6, known to be a Kondo insulator decades ago, by theoretical calculations and many experimental measurements creates new interest for the investigation of the RB6. This significant progress encourages people to revisit the RB6 with an attempt to establish a new physics that links the SCES and the unusual metallic surface state which is a common feature of a topological insulator (TI). It is well known that pressure has the capability of tuning the electronic structure and modifying the ground state of solids, or even inducing a quantum phase transition which is one of the kernel issues in studies of SCESs. In this brief review, we will describe the progress in high pressure studies on the RB6 based on our knowledge and research interests, mainly focusing on the pressure-induced phenomena in YbB6 and SmB6, especially on the quantum phase transitions and their connections with the valence state of the rare earth ions. Moreover, some related high-pressure results obtained from CeB6 and EuB6 are also included. Finally, a summary is given in the conclusions and perspectives section.

  7. Pharmacologic Management of Pressure-Induced Stromal Keratopathy after LASIK.

    PubMed

    Unlu, Metin; Hondur, Ahmet M; Korkmaz, Safak; Kumova, Deniz; Yuksel, Erdem

    2016-07-01

    To emphasize the importance of anticipation of pressure-induced stromal keratopathy (PISK) in eyes with a previous history of LASIK. A 40-year-old man developed LASIK-related pressure-induced stromal keratopathy after uneventful phacoemulsification (Phaco) and intraocular lens (IOL) implantation in his left eye. With immediate discontinuation of the steroid drops and initiation of antiglaucoma medication, his visual acuity, interface edema, and haze improved rapidly. One year later, during Phaco with IOL implantation in his other eye, with anticipation of a similar LASIK-related pressure-induced stromal keratopathy, a very brief course of soft steroid therapy was given together with antiglaucoma medication. Intraocular pressure elevation was avoided, and no interface edema or haze was observed. This case illustrates that the risk for LASIK-related pressure-induced stromal keratopathy may be reduced with appropriate precautions.

  8. Electronic states in the pressure-induced magnetically ordered phase in SmB6

    NASA Astrophysics Data System (ADS)

    Mito, Takeshi; Emi, Naoya; Kawamura, Naomi; Mizumaki, Masaichiro; Koyama, Takehide; Ueda, Koichi; Ishimatsu, Naoki; Iga, Fumitoshi

    2017-06-01

    We have carried out the high-pressure measurement of X-ray absorption spectroscopy on the intermediate valence compound SmB6 which shows magnetic ordering as well as an insulator-metal transition at critical pressure Pc ∼ 10 GPa. The valence of Sm atom at room temperature increases with increasing pressure, however it is far below a trivalent state at Pc . In contrast to cases of pressure-induced nonmagnetic-magnetic transition in Yb compounds, which mostly occurs in the scheme of well localized 4f electrons, the present observation suggests that electronic system in SmB6 still possesses strong delocalized characters at Pc .

  9. Pressure-induced anomalous valence crossover in cubic YbCu5-based compounds.

    PubMed

    Yamaoka, Hitoshi; Tsujii, Naohito; Suzuki, Michi-To; Yamamoto, Yoshiya; Jarrige, Ignace; Sato, Hitoshi; Lin, Jung-Fu; Mito, Takeshi; Mizuki, Jun'ichiro; Sakurai, Hiroya; Sakai, Osamu; Hiraoka, Nozomu; Ishii, Hirofumi; Tsuei, Ku-Ding; Giovannini, Mauro; Bauer, Ernst

    2017-07-19

    A pressure-induced anomalous valence crossover without structural phase transition is observed in archetypal cubic YbCu5 based heavy Fermion systems. The Yb valence is found to decrease with increasing pressure, indicating a pressure-induced crossover from a localized 4f (13) state to the valence fluctuation regime, which is not expected for Yb systems with conventional c-f hybridization. This result further highlights the remarkable singularity of the valence behavior in compressed YbCu5-based compounds. The intermetallics Yb2Pd2Sn, which shows two quantum critical points (QCP) under pressure and has been proposed as a potential candidate for a reentrant Yb(2+) state at high pressure, was also studied for comparison. In this compound, the Yb valence monotonically increases with pressure, disproving a scenario of a reentrant non-magnetic Yb(2+) state at the second QCP.

  10. Pressure-induced superconductivity in topological parent compound Bi2Te3

    PubMed Central

    Zhang, J. L.; Zhang, S. J.; Weng, H. M.; Zhang, W.; Yang, L. X.; Liu, Q. Q.; Feng, S. M.; Wang, X. C.; Yu, R. C.; Cao, L. Z.; Wang, L.; Yang, W. G.; Liu, H. Z.; Zhao, W. Y.; Zhang, S. C.; Dai, X.; Fang, Z.; Jin, C. Q.

    2011-01-01

    We report a successful observation of pressure-induced superconductivity in a topological compound Bi2Te3 with Tc of ∼3 K between 3 to 6 GPa. The combined high-pressure structure investigations with synchrotron radiation indicated that the superconductivity occurred at the ambient phase without crystal structure phase transition. The Hall effects measurements indicated the hole-type carrier in the pressure-induced superconducting Bi2Te3 single crystal. Consequently, the first-principles calculations based on the structural data obtained by the Rietveld refinement of X-ray diffraction patterns at high pressure showed that the electronic structure under pressure remained topologically nontrivial. The results suggested that topological superconductivity can be realized in Bi2Te3 due to the proximity effect between superconducting bulk states and Dirac-type surface states. We also discuss the possibility that the bulk state could be a topological superconductor. PMID:21173267

  11. Influence of polyethylene glycol on the phase transition of poly(butylene adipate) thin films: Polymorphic control

    NASA Astrophysics Data System (ADS)

    Chen, Yujing; Noda, Isao; Jung, Young Mee

    2017-09-01

    Control of the polymorphic crystals formation of poly(butylene adipate) (PBA) is crucial to tailor its performance. In the present study, we investigated the effect of polyethylene glycol (PEG) with molecular weight of 400 on the polymorphic crystal of PBA thin films using x-ray diffraction (XRD), temperature-dependent infrared-reflection absorbance spectroscopy (IRRAS) and two-dimensional correlation analysis (2DCOS). XRD and IRRAS results suggest that the PBA thin film tends to grow α-form crystal with addition of PEG at room temperature. Increasing the PEG contribution to 30 wt%, the PBA thin film shows α-form crystal only. Temperature-dependent IRRAS spectra indicate that pure PBA thin film exhibited α/β mixed crystal and the β-to-α transition was observed during the heating process. After the incorporation of PEG, PEG not only inhibits the growth of β crystal but also suppresses the β-to-α transition during the heating process. In addition, we unexpectedly captured three different amorphous bands of Cdbnd O stretching of pure PBA from the asynchronous 2D correlation spectrum. The band at 1740 cm- 1 corresponded to the amorphous phase of PBA at room temperature, whereas 1746 and 1760 cm- 1 respectively arose from the amorphous phase of PBA melting from α-form crystal and β-form crystal. This study demonstrated that the crystal form of PBA can be modified by blending with PEG, providing a new method to control the crystal modification and physical properties of polymorphic PBA in their blend system.

  12. Structure family and polymorphous phase transition in the compounds with soft sublattice: Cu2Se as an example

    NASA Astrophysics Data System (ADS)

    Qiu, Wujie; Lu, Ping; Yuan, Xun; Xu, Fangfang; Wu, Lihua; Ke, Xuezhi; Liu, Huili; Yang, Jiong; Shi, Xun; Chen, Lidong; Yang, Jihui; Zhang, Wenqing

    2016-05-01

    Quite a few interesting but controversial phenomena, such as simple chemical composition but complex structures, well-defined high-temperature cubic structure but intriguing phase transition, coexist in Cu2Se, originating from the relatively rigid Se framework and "soft" Cu sublattice. However, the electrical transport properties are almost uninfluenced by such complex substructures, which make Cu2Se a promising high-performance thermoelectric compound with extremely low thermal conductivity and good power factor. Our work reveals that the crystal structure of Cu2Se at the temperature below the phase-transition point (˜400 K) should have a group of candidate structures that all contain a Se-dominated face-centered-cubic-like layered framework but nearly random site occupancy of atoms from the "soft" Cu sublattice. The energy differences among those structures are very low, implying the coexistence of various structures and thus an intrinsic structure complexity with a Se-based framework. Detailed analyses indicate that observed structures should be a random stacking of those representative structure units. The transition energy barriers between each two of those structures are estimated to be zero, leading to a polymorphous phase transition of Cu2Se at increasing temperature. Those are all consistent with experimental observations.

  13. Structure family and polymorphous phase transition in the compounds with soft sublattice: Cu2Se as an example.

    PubMed

    Qiu, Wujie; Lu, Ping; Yuan, Xun; Xu, Fangfang; Wu, Lihua; Ke, Xuezhi; Liu, Huili; Yang, Jiong; Shi, Xun; Chen, Lidong; Yang, Jihui; Zhang, Wenqing

    2016-05-21

    Quite a few interesting but controversial phenomena, such as simple chemical composition but complex structures, well-defined high-temperature cubic structure but intriguing phase transition, coexist in Cu2Se, originating from the relatively rigid Se framework and "soft" Cu sublattice. However, the electrical transport properties are almost uninfluenced by such complex substructures, which make Cu2Se a promising high-performance thermoelectric compound with extremely low thermal conductivity and good power factor. Our work reveals that the crystal structure of Cu2Se at the temperature below the phase-transition point (∼400 K) should have a group of candidate structures that all contain a Se-dominated face-centered-cubic-like layered framework but nearly random site occupancy of atoms from the "soft" Cu sublattice. The energy differences among those structures are very low, implying the coexistence of various structures and thus an intrinsic structure complexity with a Se-based framework. Detailed analyses indicate that observed structures should be a random stacking of those representative structure units. The transition energy barriers between each two of those structures are estimated to be zero, leading to a polymorphous phase transition of Cu2Se at increasing temperature. Those are all consistent with experimental observations.

  14. Pressure-induced superconductivity in europium metal

    SciTech Connect

    Debessai, M.; Matsuoka, T.; Hamlin, J.J.; Bi, W.; Meng, Y.; Shimizu, K.; Schilling, J.S.

    2010-05-24

    Of the 52 known elemental superconductors among the 92 naturally occurring elements in the periodic table, fully 22 only become superconducting under sufficiently high pressure. In the rare-earth metals, the strong local magnetic moments originating from the 4f shell suppress superconductivity. For Eu, however, Johansson and Rosengren have suggested that sufficiently high pressures should promote one of its 4f electrons into the conduction band, changing Eu from a strongly magnetic (J=7/2) 4f{sup 7}-state into a weak Van Vleck paramagnetic (J=0) 4f{sup 6}-state, thus opening the door for superconductivity, as in Am (5f{sup 6}). We report that Eu becomes superconducting above 1.8 K for pressures exceeding 80 GPa, T{sub c} increasing linearly with pressure to 142 GPa at the rate +15 mK/GPa. Eu thus becomes the 53rd elemental superconductor in the periodic table. Synchrotron x-ray diffraction studies to 92 GPa at ambient temperature reveal four structural phase transitions.

  15. Pressure-induced Hydrogen Bond Symmetrization in Aluminous Phase D

    NASA Astrophysics Data System (ADS)

    Thompson, E. C.; Chidester, B.; Danielson, L. R.; Prakapenka, V.; Campbell, A.; Tsuchiya, J.

    2016-12-01

    Phase D, (Mg,Al)(Si,Al)2O6OH2, is a dense hydrous magnesium silicate which is stable at pressures and temperatures corresponding to depths up to 1200 km, potentially ushering hydrogen through the transition zone and into the lower mantle [1]. Previously, a pressure-induced hydrogen-bond symmetrization in Mg-end member phase D was established at 40 GPa on the basis of first-principles [2] and subsequent high-pressure X-ray diffraction (XRD) experiments [3]. This hydrogen-bond symmetrization was found to lead to an increase in the bulk modulus of 20%. Al-substitution stabilizes phase D at high P-T conditions, and aluminous end-member phase D (Al2SiO6H2) is likely precursor to Al-rich phase H and δ-AlOOH, which may form a solid solution and continuous hydrous reservoir with P-T stability extending to the core-mantle boundary [4]. This study combines first-principles DFT calculations using the Quantum ESPRESSO package with high-pressure XRD experiments, to evaluate the hydrogen-bond symmetrization of the aluminous end-member phase D. As with the Mg-end member, the aluminous phase undergoes hydrogen-bond symmetrization at 40 GPa, with an associated increase in the bulk modulus. Also, as with the Al-free phase, the c/a ratio was found to reduce with increased pressure up to the point of hydrogen-bond symmetrization, above which pressure there was an associated stabilization of the c/a ratio. However, in contrast to the Al-free phase, the increase in bulk modulus from the hydrogen-off-center (HOC) to hydrogen centered (HC) structures is only 5%, a significant departure from the 20% increase reported for the HOC to HC transition in the Mg-end member. The pressure at which hydrogen bond symmetrization occurred, as well as the equations of state parameters for both the HOC and HC proton arrangements, were calculated to be within 1% for both ordered and disordered aluminum substitution structures. [1] Frost and Fei (1998) J. Geophys. Res. 103, 7463-7474. [2] Tsuchiya et al

  16. Elimination of pressure-induced fluorescence in diamond anvils

    NASA Technical Reports Server (NTRS)

    Eggert, Jon H.; Goettel, Kenneth A.; Silvera, Isaac F.

    1988-01-01

    At pressures above one megabar (100 GPa) in high-pressure diamond anvil cell experiments, the ruby fluorescence signal needed for pressure calibration is increasingly difficult to measure. A primary cause of this difficulty is the presence of an intense pressure-induced diamond fluorescence. A tentative identification of this pressure-induced fluorescence is given, a technique for the elimination of this fluorescence is reported. It is demonstrated that weak ruby signals, completely hidden by diamond fluorescence, are now easily measured with this technique.

  17. Pressure-Induced Metallization of the Mott Insulator MnO

    SciTech Connect

    Patterson, J R; Aracne, C M; Jackson, D D; Weir, S T; Malba, V; Baker, P A; Vohra, Y K

    2004-01-12

    High-pressure electrical conductivity experiments have been performed on the Mott insulator MnO to a maximum pressure of 106 GPa. We observe a steady decrease in resistivity to 90 GPa, followed by a large, rapid decrease by a factor of 10{sup 5} between 90 and 106 GPa. Temperature cycling the sample at 87 and 106 GPa shows insulating and metallic behavior at these pressures, respectively. Our observations provide strong evidence for a pressure-induced Mott insulator-to-metal transition with an accompanying magnetic collapse beginning at 90 GPa.

  18. Ab initio study of pressure induced structural and electronic properties in uranium monobismuthide

    SciTech Connect

    Pataiya, Jagdish Makode, C.; Aynyas, Mahendra; Singh, A.; Sanyal, Sankar P.

    2014-04-24

    We have investigated the pressure induced structural and electronic properties of uranium monobismuthide. The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). We predict structural phase transition from NaCl to CsCl-type structure at a pressure of 4.6 GPa. From energy band diagram it is observed that UBi exhibits metallic behavior. The calculated equilibrium lattice parameter is in good agreement with the experimental and other theoretical work.

  19. Pressure-induced luminescence quenching of terbium-coped oxide sulfides

    SciTech Connect

    Gleason, J.K.; Offen, H.W. ); Turley, W.D. )

    1993-03-03

    The photoluminescence of Tb[sup 3+]- and Eu[sup 3+]-doped rare earth oxide sulfides has been studied as a function of pressure. The luminescence intensity and lifetime of the [sup 5]D[sub 3] level of Tb[sup 3+] is quenched by pressure as a result of the pressure-induced red shift of the interconfigurational 4f[sup 7]5d band, in agreement with the energy gap law of radiationless transitions. 33 refs., 7 figs.

  20. Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions.

    PubMed

    Yu, Tang-Qing; Chen, Pei-Yang; Chen, Ming; Samanta, Amit; Vanden-Eijnden, Eric; Tuckerman, Mark

    2014-06-07

    The problem of predicting polymorphism in atomic and molecular crystals constitutes a significant challenge both experimentally and theoretically. From the theoretical viewpoint, polymorphism prediction falls into the general class of problems characterized by an underlying rough energy landscape, and consequently, free energy based enhanced sampling approaches can be brought to bear on the problem. In this paper, we build on a scheme previously introduced by two of the authors in which the lengths and angles of the supercell are targeted for enhanced sampling via temperature accelerated adiabatic free energy dynamics [T. Q. Yu and M. E. Tuckerman, Phys. Rev. Lett. 107, 015701 (2011)]. Here, that framework is expanded to include general order parameters that distinguish different crystalline arrangements as target collective variables for enhanced sampling. The resulting free energy surface, being of quite high dimension, is nontrivial to reconstruct, and we discuss one particular strategy for performing the free energy analysis. The method is applied to the study of polymorphism in xenon crystals at high pressure and temperature using the Steinhardt order parameters without and with the supercell included in the set of collective variables. The expected fcc and bcc structures are obtained, and when the supercell parameters are included as collective variables, we also find several new structures, including fcc states with hcp stacking faults. We also apply the new method to the solid-liquid phase transition in copper at 1300 K using the same Steinhardt order parameters. Our method is able to melt and refreeze the system repeatedly, and the free energy profile can be obtained with high efficiency.

  1. Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

    NASA Astrophysics Data System (ADS)

    Yu, Tang-Qing; Chen, Pei-Yang; Chen, Ming; Samanta, Amit; Vanden-Eijnden, Eric; Tuckerman, Mark

    2014-06-01

    The problem of predicting polymorphism in atomic and molecular crystals constitutes a significant challenge both experimentally and theoretically. From the theoretical viewpoint, polymorphism prediction falls into the general class of problems characterized by an underlying rough energy landscape, and consequently, free energy based enhanced sampling approaches can be brought to bear on the problem. In this paper, we build on a scheme previously introduced by two of the authors in which the lengths and angles of the supercell are targeted for enhanced sampling via temperature accelerated adiabatic free energy dynamics [T. Q. Yu and M. E. Tuckerman, Phys. Rev. Lett. 107, 015701 (2011)]. Here, that framework is expanded to include general order parameters that distinguish different crystalline arrangements as target collective variables for enhanced sampling. The resulting free energy surface, being of quite high dimension, is nontrivial to reconstruct, and we discuss one particular strategy for performing the free energy analysis. The method is applied to the study of polymorphism in xenon crystals at high pressure and temperature using the Steinhardt order parameters without and with the supercell included in the set of collective variables. The expected fcc and bcc structures are obtained, and when the supercell parameters are included as collective variables, we also find several new structures, including fcc states with hcp stacking faults. We also apply the new method to the solid-liquid phase transition in copper at 1300 K using the same Steinhardt order parameters. Our method is able to melt and refreeze the system repeatedly, and the free energy profile can be obtained with high efficiency.

  2. Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

    PubMed Central

    Yu, Tang-Qing; Chen, Pei-Yang; Chen, Ming; Samanta, Amit; Vanden-Eijnden, Eric; Tuckerman, Mark

    2014-01-01

    The problem of predicting polymorphism in atomic and molecular crystals constitutes a significant challenge both experimentally and theoretically. From the theoretical viewpoint, polymorphism prediction falls into the general class of problems characterized by an underlying rough energy landscape, and consequently, free energy based enhanced sampling approaches can be brought to bear on the problem. In this paper, we build on a scheme previously introduced by two of the authors in which the lengths and angles of the supercell are targeted for enhanced sampling via temperature accelerated adiabatic free energy dynamics [T. Q. Yu and M. E. Tuckerman, Phys. Rev. Lett. 107, 015701 (2011)]. Here, that framework is expanded to include general order parameters that distinguish different crystalline arrangements as target collective variables for enhanced sampling. The resulting free energy surface, being of quite high dimension, is nontrivial to reconstruct, and we discuss one particular strategy for performing the free energy analysis. The method is applied to the study of polymorphism in xenon crystals at high pressure and temperature using the Steinhardt order parameters without and with the supercell included in the set of collective variables. The expected fcc and bcc structures are obtained, and when the supercell parameters are included as collective variables, we also find several new structures, including fcc states with hcp stacking faults. We also apply the new method to the solid-liquid phase transition in copper at 1300 K using the same Steinhardt order parameters. Our method is able to melt and refreeze the system repeatedly, and the free energy profile can be obtained with high efficiency. PMID:24907992

  3. APOE and COMT polymorphisms are complementary biomarkers of status, stability, and transitions in normal aging and early mild cognitive impairment

    PubMed Central

    Dixon, Roger A.; DeCarlo, Correne A.; MacDonald, Stuart W. S.; Vergote, David; Jhamandas, Jack; Westaway, David

    2014-01-01

    Objective: Research has reported associations among selected genetic susceptibility biomarkers and risk of (a) normal cognitive aging decrements, (b) established mild cognitive impairment (MCI), and (c) sporadic Alzheimer's disease (AD). In focusing on the transitional normal-to-early MCI phase, we examine associations among three theoretically relevant polymorphisms (APOE [rs429358, rs7412], BDNF [rs6265], COMT [rs4680]) and both baseline cognitive status (MCI vs. normal aging) and two-wave (four-year) longitudinal stability or change profiles. The latter included three profiles: (a) stable as normal aging, (b) stable or chronic impairment (MCI-to-MCI), and (c) emergence of impairment (normal-to-MCI). Method: Genotyped older adults (n = 237 at baseline; age range = 64–91; 62% women) from the Victoria Longitudinal Study were examined for (a) independent and interactive associations of three genetic polymorphisms with (b) two objectively classified cognitive status groups (not-impaired controls (NIC) and MCI) at (c) both baseline and across a two-wave (four-year) longitudinal interval. Results: First, logistic regression revealed that the presence of at least one APOE ε4 allele (the risk factor for AD) was linked to greater baseline risk of objective MCI. Second, multinomial logistic regression revealed that (a) the presence of an APOE ε4 allele was associated with an increased risk of 4-year MCI status stability (chronicity), and (b) the COMT homozygous risk genotype (G/G or Val/Val) was associated with an increased risk of both MCI-to-MCI stability (chronicity) and emerging NIC-to-MCI conversion. Discussion: Both chronicity and emergence of objectively classified early cognitive impairment may be genetically heterogeneous phenomena, with influences from a panel of both normal cognitive aging (COMT) and AD-related (APOE) polymorphisms. PMID:25249975

  4. CBr4 vapor growth morphologies near the polymorphic transition point. I - Single crystals. II - Crystals with large-angle grain boundaries

    NASA Technical Reports Server (NTRS)

    Xiao, Rong-Fu; Rosenberger, Franz

    1991-01-01

    High-resolution microscopy and image processing were used to investigate morphological changes in CBr4 single crystals during growth from the vapor at various levels of supersaturation and at temperatures below the compound's polymorphic phase transition. It was found that, as the temperature increased at fixed supersaturations, the corners of the crystals became rounded as a result of thermal roughening; the rounding temperatures were different for crystallographically different corners. A study of CBr4 crystals with large-angle grain boundaries or twin boundaries (extended macrodefects), conducted at the temperature of polymorphic phase transition showed that the phase transition temperature, T(tr) and crystal surface morphology of these crystals depended on the presence or absence of extended macrodefects. Unlike the case of a perfect single crystal, where the T(tr) was about 46.75 C, the phase transition in crystals with extended macrodefects occurred significantly below 46.75.

  5. Pressure-induced polyamorphism in a main-group metallic glass

    NASA Astrophysics Data System (ADS)

    Wu, Min; Lou, Hongbo; Tse, John S.; Liu, Hanyu; Pan, Yuanming; Takahama, Kazushi; Matsuoka, Takahiro; Shimizu, Katsuya; Jiang, Jianzhong

    2016-08-01

    The mechanism of pressure-induced amorphous-to-amorphous transitions (AATs) in metallic glasses (MGs) has been a subject of intense research. Most AATs in MGs were found in lanthanide-based alloys and shown to originate from 4 f orbital delocalization. Recently, evidence of an unexpected AAT in the main-group Ca-Al MGs was reported without a satisfactory explanation. Here, based on the results of first-principles molecular dynamics calculations, the suggested AAT at 12-15 GPa in the C a72.7A l27.3 MG is confirmed. Contrary to the common belief that the coordinate of metallic glasses with close packing cannot be increased further, the coordination around Al atoms is found to increase suddenly at the transition as a consequence of atomic migration and the aggregation of Al atoms. This transition originates from pressure-enhanced bonding between Ca 3 d and Al 3 p orbitals and is confirmed by the good agreement on the predicted and measured electrical conductivities. The theoretical analysis not only uncovers a mechanism of pressure-induced AAT in main-group MGs, but it can be generalized to establish a different perspective to guide the understanding of transformation phenomena in compressed MGs.

  6. Effect of CD44 gene polymorphisms on risk of transitional cell carcinoma of the urinary bladder in Taiwan.

    PubMed

    Weng, Wei-Chun; Huang, Yu-Hui; Yang, Shun-Fa; Wang, Shian-Shiang; Kuo, Wu-Hsien; Hsueh, Chao-Wen; Huang, Ching-Hsuan; Chou, Ying-Erh

    2016-05-01

    The carcinogenesis of transitional cell carcinoma (TCC) of the urinary bladder involves etiological factors, such as ethnicity, the environment, genetics, and diet. Cluster of differentiation (CD44), a well-known tumor marker, plays a crucial role in regulating tumor cell differentiation and metastasis. This study investigated the effect of CD44 single nucleotide polymorphisms (SNPs) on TCC risk and clinicopathological characteristics. Five SNPs of CD44 were analyzed through real-time polymerase chain reaction in 275 patients with TCC and 275 participants without cancer. In this study, we observed that CD44 rs187115 polymorphism carriers with the genotype of at least one G were associated with TCC risk. Furthermore, TCC patients who carried at least one G allele at CD44 rs187115 had a higher stage risk than did patients carrying the wild-type allele (p < 0.05). In addition, The AATAC or GACGC haplotype among the five CD44 sites was also associated with a reduced risk of TCC. In conclusion, our results suggest that CD44 SNPs influence the risk of TCC. Patients with CD44 rs187115 variant genotypes (AG + GG) exhibited a higher risk of TCC; these patients may possess chemoresistance to developing late-stage TCC compared with those with the wild-type genotype. The CD44 rs187115 SNP may predict poor prognosis in patients with TCC.

  7. Polymorphic transition of solid-fats dispersed systems — its characterization by a novel method and scanning electron microscopy observation

    NASA Astrophysics Data System (ADS)

    Hirokawa, Norio; Ueda, Masahiro; Harano, Yoshio

    1994-08-01

    Solid-fats dispersed systems, such as margarine, butter and cacao-butter, were characterized by a novel method based on liquid permeation under pressure, for the simultaneous measurement of a solid-content ɛ p and an average diameter dp of solid particles (fats crystals) in them. Further, micro-structures of these systems were observed by a scanning electron microscope (SEM). As the result, it has been clarified that the spherical fats crystals of several μm in size appeared in the initial solid-fats products are agglomerates of fine particles of ca. 0.1 μm and that these fine particles are uniformly redispersed during an annealing treatment accompanying the reduction of ɛ p and dp. It is strongly suggested that this phenomenon is caused by a transition of fat crystals into a more stable polymorph.

  8. Pressure-induced cation-cation bonding in V2O3

    DOE PAGES

    Bai, Ligang; Li, Quan; Corr, Serena A.; ...

    2015-10-09

    A pressure-induced phase transition, associated with the formation of cation-cation bonding, occurs in V2O3 by combining synchroton x-ray diffraction in a diamond anvil cell and ab initio evolutionary calculations. The high-pressure phase has a monoclinic structure with a C2/c space group, and it is both energetically and dynamically stable at pressures above 47 GPa to at least 105 GPa. this phase transition can be viewed as a two-dimensional Peierls-like distortion, where the cation-cation dimer chains are connected along the c axis of the monoclinic cell. In conclusion, this finding provides insights into the interplay of electron correlation and lattice distortionmore » in V2O3, and it may also help to understand novel properties of other early transition-metal oxides.« less

  9. In situ observation of heat- and pressure-induced gelation of methylcellulose by fluorescence measurement.

    PubMed

    Su, L; Wang, Z; Yang, K; Minamikawa, Y; Kometani, N; Nishinari, K

    2014-03-01

    In situ observation of heat- and pressure-induced gelation of methylcellulose (MC) aqueous solution has been studied by using dynamic viscoelastic and fluorescence measurements. The storage modulus G' decreased gradually first on heating, and then leveled off in the temperature range from 25 °C to 75 °C. Methylcellulose solutions were subjected to pressures up to 450 MPa by using a high pressure cell. It was indicated that the microviscosity showed a dramatic change in the vicinity of the phase transition point. The T vs. P phase diagram of methylcellulose aqueous solution was constructed, and it indicated that the melting point was an increasing function of pressure. In situ microscopic observation of pressure-induced gelation of methylcellulose aqueous solution was also performed with a microscope, and it could be seen that gel phase of the sample disappeared and sol formed gradually. Pressure-released study by fluorescence measurement also showed that the phase transition of MC solution was reversible. Copyright © 2013 Elsevier B.V. All rights reserved.

  10. Pressure-induced hexagonal phase in a ternary microemulsion system composed of a nonionic surfactant, water, and oil

    NASA Astrophysics Data System (ADS)

    Nagao, Michihiro; Seto, Hideki; Ihara, Daisuke; Shibayama, Mitsuhiro; Takeda, Takayoshi

    2005-08-01

    The pressure-induced phase transition in a microemulsion, consisting of pentaethylene glycol mono-n-dodecyl ether, water, and n-octane, was investigated by means of small-angle neutron scattering. A pressure-induced phase transition from a lamellar structure to a hexagonal structure was observed. The temperature-pressure phase boundary shows a positive slope with dT /dP˜0.09K/MPa. The structure unit of the high-pressure hexagonal phase was an oil-in-water cylinder with the membrane thickness of 15.5 Å, identical to the low-temperature hexagonal phase. Pressurizing was found to have the same effect by decreasing temperature. This behavior was satisfactorily explained with the pressure dependence of the spontaneous curvature of surfactant membranes. That is, the volume change of surfactant tails plays a dominant role in the structure change of the microemulsion with applying pressure.

  11. Polymorphs of acyclovir-maleic acid salt and their reversible phase transition

    NASA Astrophysics Data System (ADS)

    Wang, Lianyan; Zhao, Yumei; Zhang, Zhengfeng; Wang, Jianming; Wang, Qiang; Zheng, Zhibing; Deng, Zongwu; Zhang, Hailu

    2017-01-01

    Acyclovir is a commonly used antiviral drug while its solubility is far from satisfied. It was reported that 1:1 acyclovir-maleic acid salt (ACV-MAL) possesses much higher maximum apparent solubility. In this contribution, a new crystal structure of ACV-MAL was solved at room temperature. This new crystal structure and previously reported structure at low temperature can transform to each other via a reversible solid phase transformation, which has been confirmed by single-crystal X-ray diffraction, solid state NMR and cycling differential scanning calorimetry tests. The phase change temperature is ca. 283-293 K (10-20 °C), which is slightly lower than room temperature (298 ± 2 K/25 ± 2 °C), but is in the range of ambient temperature. This kind of near room temperature phase transformation is less concerned and tends to be neglected. This case report reminds that more attention should be paid to the polymorphism of pharmaceuticals at such temperature range due to its fundamental and practical significance.

  12. Pressure-induced phase transition in La1xSmxO0.5F0.5BiS2

    SciTech Connect

    Fang, Y.; Yazici, D.; White, B. D.; Maple, M. B.

    2015-09-15

    Electrical resistivity measurements on La1–xSmxO0.5F0.5BiS2 (x = 0.1, 0.3, 0.6, 0.8) have been performed under applied pressures up to 2.6 GPa from 2 K to room temperature. The superconducting transition temperature Tc of each sample significantly increases at a Sm-concentration dependent pressure Pt, indicating a pressure-induced phase transition from a low-Tc to a high-Tc phase. At ambient pressure, Tc increases dramatically from 2.8 K at x = 0.1 to 5.4 K at x = 0.8; however, the Tc values at P > Pt decrease slightly with x and Pt shifts to higher pressures with Sm substitution. In the normal state, semiconducting-like behavior is suppressed and metallic conduction is induced with increasing pressure in all of the samples. Furthermore, these results suggest that the pressure dependence of Tc for the BiS2-based superconductors is related to the lattice parameters at ambient pressure and enable us to estimate the evolution of Tc for SmO0.5F0.5BiS2 under pressure.

  13. Pressure-induced depolarization and resonance in Raman scattering of single-crystalline boron carbide

    SciTech Connect

    Guo Junjie; Zhang Ling; Fujita, Takeshi; Chen Mingwei; Goto, Takashi

    2010-02-01

    We report polarized and resonant Raman scattering of single-crystal boron carbide (B{sub 4}C) at high pressures. Significant intensity enhancements of 270 and 1086 cm{sup -1} Raman bands of B{sub 4}C have been observed at quasihydrostatic pressures higher than approx20 GPa. The pressure-induced intensity change of the 1086 cm{sup -1} band is mainly due to the resonance between excitation energy and electronic transition, whereas the intensity change of 270 cm{sup -1} band is caused by the depolarization effect. Importantly, the first-order phase transition has not been found at high quasihydrostatic pressures and all the Raman intensity changes along with the corresponding high-pressure lattice distortion can be recovered during unloading.

  14. Polymorphism, phase transitions, and thermal expansion of K3Lu(PO4)2

    SciTech Connect

    Farmer, James Matthew; Boatner, Lynn A; Chakoumakos, Bryan C; Rawn, Claudia J.; Mandrus, D.; Bryan, Jeff C.

    2014-01-01

    Alkali rare-earth double phosphates have been studied for use as long-wavelength scintillators for -ray detection using Si photodiodes. Single-crystal and powder x-ray diffraction (XRD) and powder neutron diffraction have been used to study the structure as a function of temperature. K3Lu(PO4)2 crystallizes with a hexagonal unit cell at room temperature, space group P 3. The Lu ion is six-coordinated to the oxygen atoms of the phosphate groups. Two lower-temperature phases were characterized using single-crystal XRD and powder neutron diffraction. The first transition occurs at 230 K with a transformation to a monoclinic P21/m space group symmetry, and the Lu retains six coordination. The second phase transition occurs at 130 K, with a large change in the cell volume, keeping the same P21/m space group symmetry; however, one of the phosphate groups rotates to increase the coordination of the Lu ion to seven. This is an unusual example of an isosymmetric phase transition with a coordination change, driven by temperature. High-temperature powder neutron diffraction and high-temperature powder XRD have been used to study the thermal expansion of K3Lu(PO4)2 and indicate a large thermal expansion anisotropy. The crystallographic axes with largest changes account for the structural collapse, which rotates the phosphate group to increase the Lu coordination. The lowest temperature form of K3Lu(PO4)2 is the same as the room temperature form for all the lighter RE compounds of the same type, which is not surprising, given the lighter (larger) RE ions would prefer a higher coordination number.

  15. Polymorphism in glassy silicon: Inherited from liquid-liquid phase transition in supercooled liquid

    PubMed Central

    Zhang, Shiliang; Wang, Li-Min; Zhang, Xinyu; Qi, Li; Zhang, Suhong; Ma, Mingzhen; Liu, Riping

    2015-01-01

    Combining molecular dynamics (MD) simulation and Voronoi polyhedral analyses, we discussed the microstructure evolution in liquid and glassy silicon during cooling by focusing on the fraction of various clusters. Liquid-liquid phase transition (LLPT) is detected in supercooled liquid silicon However, freezing the high-density liquid (HDL) to the glassy state is not achieved as the quenching rate goes up to 1014 K/s. The polyamorphism in glassy silicon is found to be mainly associated with low-density liquid (LDL). PMID:25716054

  16. Polymorphism in glassy silicon: Inherited from liquid-liquid phase transition in supercooled liquid

    NASA Astrophysics Data System (ADS)

    Zhang, Shiliang; Wang, Li-Min; Zhang, Xinyu; Qi, Li; Zhang, Suhong; Ma, Mingzhen; Liu, Riping

    2015-02-01

    Combining molecular dynamics (MD) simulation and Voronoi polyhedral analyses, we discussed the microstructure evolution in liquid and glassy silicon during cooling by focusing on the fraction of various clusters. Liquid-liquid phase transition (LLPT) is detected in supercooled liquid silicon However, freezing the high-density liquid (HDL) to the glassy state is not achieved as the quenching rate goes up to 1014 K/s. The polyamorphism in glassy silicon is found to be mainly associated with low-density liquid (LDL).

  17. Hydrogen-bonding-induced polymorphous phase transitions in 2D organic nanostructures.

    PubMed

    Xu, Li; Miao, Xinrui; Zha, Bao; Deng, Wenli

    2013-05-01

    The 2D self-assembly of various 2-hydroxy-7-alkoxy-9-fluorenone (HAF) molecules has been investigated by scanning tunneling microscopy (STM) at the liquid/solid interface. A systematic study revealed that HAF molecules with different numbers of carbon atoms in their alkoxy chains could form two or three different kinds of nanostructures, that is, less-ordered, flower-like, and zig-zag patterns, owing to the formation of different types of intermolecular hydrogen bonds. The observed structural transition was found to be driven by molecular thermodynamics, surface diffusion, and the voltage pulse that was applied to the STM tip. The zig-zag pattern was the most stable of these configurations. An odd-even effect on the flower-like structure, as induced by the odd and even number of carbon atoms in the side chain, was observed by STM. The influence of the odd-even effect on the melting point has a close relationship with the molecular self-assembled pattern. Our results are significant for understanding the influence of hydrogen-bonding interactions on the dominant adsorption behavior on the surface and provide a new visual approach for observing the influence of the odd-even effect on the phase transition.

  18. Origin of pressure-induced crystallization of Ce75Al25 metallic glass

    NASA Astrophysics Data System (ADS)

    Wu, Min; Tse, John S.; Wang, S. Y.; Wang, C. Z.; Jiang, J. Z.

    2015-03-01

    Phase transitions in amorphous alloys under pressure are an important fundamental problem. Here we report on a first-principles study that reproduces the recently discovered pressure-induced crystallization of amorphous Ce100-xAlx (x<25) alloys and reveals an atomistic transformation mechanism. Contrary to common belief, pressure-induced devitrification of an amorphous Ce-Al alloy is not due to the Ce 4f delocalization that is expected to bring the size of Ce atoms closer to that of Al atoms. Our theoretical results show that the Bader volume of Ce is always larger than that of Al. A continuous increase in the relative Ce/Al Bader volume leads to favourable conditions for forming a close-packed structure at high pressure. The results also show that the Hume-Rothery rules are not applicable to describe the structures of substitutional alloys at high pressure. This study provides a new perspective on the electron distribution in lanthanide alloys under the application of pressure.

  19. Pressure-Induced Structural Transformations of ZnO Nanowires Probed by X-ray Diffraction

    SciTech Connect

    Dong, Zhaohui; Zhuravlev, Kirill K.; Morin, Stephen A.; Li, Linsen; Jin, Song; Song, Yang

    2016-01-11

    ZnO nanowires were investigated at high pressures of up to 27 GPa in situ in a diamond anvil cell using synchrotron X-ray diffraction. Upon compression, a wurtzite-to-rocksalt phase transformation was observed, but both the onset and the completion pressures of this transformation were enhanced compared with all previously studied morphologies of ZnO, including nanocrystals and their bulk counterparts. Upon decompression, the rocksalt phase was found to sustain at near ambient pressure and could be recovered in a significant amount. Moreover, the pressure-volume equations of state for both the wurtzite and the rocksalt phases indicate that their bulk moduli are significantly higher than those of bulk ZnO and nanocrystals. The SEM images of the ZnO nanowires both before and after the compression suggest the pressure-induced morphology modifications, corroborating the understanding of other structure and property evolutions with pressure. Finally, possible pressure-induced phase transition mechanisms were explored by examining the cell parameters and the internal structural parameter with pressures.

  20. Pressure-Induced Amorphization in Single-Crystal Ta2O5 Nanowires: A Kinetic Mechanism and Improved Electrical Conductivity

    NASA Astrophysics Data System (ADS)

    Lu, Xujie; Hu, Qingyang; Yang, Wenge; Bai, Ligang; Sheng, Howard; Wang, Lin; Huang, Fuqiang; Wen, Jianguo; Miller, Dean; Zhao, Yusheng

    2014-03-01

    Pressure-induced amorphization (PIA) in single-crystal Ta2O5 nanowires is observed at 19 GPa and the obtained amorphous Ta2O5 nanowires show significant improvement in electrical conductivity. The phase transition process is unveiled by monitoring structural evolution with in-situ synchrotron XRD, PDF, Raman spectroscopy and TEM. The first principles calculations reveal the phonon modes softening during compression at particular bonds, and the analysis on the electron localization function also shows bond strength weakening at the same positions. Based on the experimental and theoretical results, a kinetic PIA mechanism is proposed and demonstrated systematically that amorphization is initiated by the disruption of connectivity between polyhedra at the particular weak-bonding positions along the a-axis in the unit cell. The one-dimensional morphology is well preserved for the pressure-induced amorphous Ta2O5 and the electrical conductivity is improved by an order of magnitude compared to traditional amorphous forms.

  1. Barocaloric effect and the pressure induced solid state refrigerator

    NASA Astrophysics Data System (ADS)

    de Oliveira, N. A.

    2011-03-01

    The current refrigerators are based on the heating and cooling of fluids under external pressure variation. The great inconvenience of this refrigeration technology is the damage caused to the environment by the refrigerant fluids. In this paper, we discuss the magnetic barocaloric effect, i.e., the heating or cooling of magnetic materials under pressure variation and its application in the construction of refrigerators using solid magnetic compounds as refrigerant materials and pressure as the external agent. The discussion presented in this paper points out that such a pressure induced solid state refrigerator can be very interesting because it is not harmful to the environment and can exhibit a good performance.

  2. Pressure-induced K-Λ crossing in monolayer WSe2

    NASA Astrophysics Data System (ADS)

    Ye, Yanxia; Dou, Xiuming; Ding, Kun; Jiang, Desheng; Yang, Fuhua; Sun, Baoquan

    2016-05-01

    The energy band structures and related room temperature exciton transitions of monolayer and bilayer tungsten diselenide (WSe2) are investigated using photoluminescence (PL) spectra under hydrostatic pressure up to 5.42 GPa. For monolayer WSe2, it is found that the conduction band Λ valley is 70 +/- 30 meV higher than the K valley at zero pressure, and the K-Λ valley crossover happens at a pressure of approximately 2.25 GPa. The PL peak of exciton related to the direct K-K interband transition in monolayer and bilayer WSe2 shows a pressure-induced blue-shift at the rates of 31.5 +/- 0.6 and 27 +/- 1 meV GPa-1, respectively. The indirect Λ-K interband transition for monolayer and bilayer WSe2 exhibits a distinctly different pressure response. The pressure coefficient is as small as -3 +/- 6 meV GPa-1 for monolayer, but a much larger value of -22 +/- 1 meV GPa-1 for bilayer WSe2, indicating that the interlayer coupling has a strong effect on the electronic states at the Λ valley.The energy band structures and related room temperature exciton transitions of monolayer and bilayer tungsten diselenide (WSe2) are investigated using photoluminescence (PL) spectra under hydrostatic pressure up to 5.42 GPa. For monolayer WSe2, it is found that the conduction band Λ valley is 70 +/- 30 meV higher than the K valley at zero pressure, and the K-Λ valley crossover happens at a pressure of approximately 2.25 GPa. The PL peak of exciton related to the direct K-K interband transition in monolayer and bilayer WSe2 shows a pressure-induced blue-shift at the rates of 31.5 +/- 0.6 and 27 +/- 1 meV GPa-1, respectively. The indirect Λ-K interband transition for monolayer and bilayer WSe2 exhibits a distinctly different pressure response. The pressure coefficient is as small as -3 +/- 6 meV GPa-1 for monolayer, but a much larger value of -22 +/- 1 meV GPa-1 for bilayer WSe2, indicating that the interlayer coupling has a strong effect on the electronic states at the Λ valley

  3. Pressure Induced Local Structure Distortions in Cu(pyz)F2(H2O)2

    SciTech Connect

    Musfeldt, J.L.; Carr, G.; Liu, Z.; Li, S.; Kang, C.L., Jena, P.; Manson, J.L.; Schlueter, J.A. Whangbo, M.H.

    2011-06-06

    We employed infrared spectroscopy along with complementary lattice dynamics and spin density calculations to investigate pressure-driven local structure distortions in the copper coordination polymer Cu(pyz)F{sub 2}(H{sub 2}O){sub 2}. Here, pyz is pyrazine. Our study reveals rich and fully reversible local lattice distortions that buckle the pyrazine ring, disrupt the bc-plane O-H {hor_ellipsis} F hydrogen-bonding network, and reinforce magnetic property switching. The resiliency of the soft organic ring is a major factor in the stability of this material. Interestingly, the collective character of the lattice vibrations masks direct information on the Cu-N and Cu-O linkages through the series of pressure-induced Jahn-Teller axis switching transitions, although Cu-F bond softening is clearly identified above 3 GPa. These findings illustrate the importance of combined bulk and local probe techniques for microscopic structure determination in complex materials.

  4. Pressure-Induced Local Structure Distortions in Cu(pyz)F(2)(H(2)O)(2)

    SciTech Connect

    J Musfeldt; Z Liu; S Li; J Kang; C Lee; P Jena; J Manson; J Schlueter; G Carr; M Whangbo

    2011-12-31

    We employed infrared spectroscopy along with complementary lattice dynamics and spin density calculations to investigate pressure-driven local structure distortions in the copper coordination polymer Cu(pyz)F{sub 2}(H{sub 2}O){sub 2}. Here, pyz is pyrazine. Our study reveals rich and fully reversible local lattice distortions that buckle the pyrazine ring, disrupt the bc-plane O-H {hor_ellipsis} F hydrogen-bonding network, and reinforce magnetic property switching. The resiliency of the soft organic ring is a major factor in the stability of this material. Interestingly, the collective character of the lattice vibrations masks direct information on the Cu-N and Cu-O linkages through the series of pressure-induced Jahn-Teller axis switching transitions, although Cu-F bond softening is clearly identified above 3 GPa. These findings illustrate the importance of combined bulk and local probe techniques for microscopic structure determination in complex materials.

  5. Ab initio study of pressure induced structural and electronic properties in TmPo

    SciTech Connect

    Makode, Chandrabhan Pataiya, Jagdish; Sanyal, Sankar P.; Panwar, Y. S.; Aynyas, Mahendra

    2015-06-24

    We report an ab initio calculation of pressure induced structural phase transition and electronic properties of Thulium Polonide (TmPo).The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). It is found that TmPo is stable in NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure of this compound in the pressure range of 7.0 GPa. We also calculate the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure and density of states. From energy diagram it is observed that TmPo exhibit metallic behavior. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement.

  6. Pressure-induced amorphization in orthorhombic Ta2O5: An intrinsic character of crystal

    NASA Astrophysics Data System (ADS)

    Li, Quanjun; Zhang, Huafang; Cheng, Benyuan; Liu, Ran; Liu, Bo; Liu, Jing; Chen, Zhiqiang; Zou, Bo; Cui, Tian; Liu, Bingbing

    2014-05-01

    The phase transition of orthorhombic Ta2O5 was investigated by in situ synchrotron X-ray diffraction and Raman spectroscopy. The orthorhombic phase transforms into an amorphous form completely at 24.7 GPa. A bulk modulus B0 = 139 (9) GPa for the orthorhombic Ta2O5 is derived from the P-V data. We suggest that the pressure-induced amorphization (PIA) in Ta2O5 can be attributed to the unstability of the a axis under high pressure leads to the connections of polyhedral breaking down and even triggers disorder of the whole crystal frame. These results demonstrate that the PIA is an intrinsic character of Ta2O5 which depends on its orthorhombic crystal structure rather than nanosize effects. This study provides a new kind of bulk material for investigating PIA in metal oxides.

  7. The pressure induced amorphization and behavior of octahedron in Y2O3/Eu3+ nanotubes

    NASA Astrophysics Data System (ADS)

    Li, Zepeng; Wang, Jinhua; Wang, Lin; Bai, Xue; Song, Hongwei; Zhou, Qingjun; Wei, Tong; An, Dongmin; Liu, Bingbing

    2014-04-01

    In situ angle-dispersive x-ray diffraction (ADXD) measurement by synchrotron beam under high pressure was performed and pressure-induced amorphization (PIA) and YO6 octahedral changes were investigated for both Y2O3/Eu3+ nanotubes and the bulk sample. The cubic structure of Y2O3/Eu3+ nanotubes transforms into an amorphous phase at a pressure of 21.9 GPa. Differential nano-effects in the radial and axial directions of nanotubes causes distinct compression behaviors for Y-O bonds. The variation in Y-O bonds of nanotubes exhibits disorder with pressure unlike that of bulk sample, which instead exhibits linear decreases. The YO6 octahedra of Y2O3/Eu3+ nanotubes are deformed in disorder under high pressure which abrogates the ordered long-distance octahedral arrangement, thus resulting in the amorphous transition.

  8. Pressure Induced Bonding Changes in Carbon Dioxide: Six Fold Coordinated CO2

    SciTech Connect

    Iota, V; Jenei, Z; Klepeis, J P; Evans, W J; Yoo, C

    2008-02-08

    In this LDRD, we examined in detail the pressure-induced bonding and local coordination changes leading to the molecular {yields} associated {yields} extended-solid transitions in carbon dioxide (CO{sub 2}). We studied the progressive delocalization of electrons from the C=O molecular double bond at high pressures and temperatures, and determined the phase stability and physical properties of a new extended-solid CO{sub 2} phase (VI). We find that the new CO{sub 2} phase VI is based on a network of six-fold coordinated (octahedral) CO{sub 6} structures similar to the ultra-hard SiO{sub 2} phase stishovite.

  9. Pressure-induced crossing of the core levels in 5 d metals

    NASA Astrophysics Data System (ADS)

    Tal, Alexey A.; Katsnelson, Mikhail I.; Ekholm, Marcus; Jönsson, H. Johan M.; Dubrovinsky, Leonid; Dubrovinskaia, Natalia; Abrikosov, Igor A.

    2016-05-01

    A pressure-induced interaction between core electrons, the core-level crossing (CLC) transition, has been observed in hcp Os at P ≈400 GPa [L. Dubrovinsky et al., Nature (London) 525, 226 (2015)], 10.1038/nature14681. By carrying out a systematic theoretical study for all metals of the 5 d series (Hf, Ta, W, Re, Os, Ir, Pt, Au) we have found that the CLC transition is a general effect for this series of metals. While in Pt it occurs at ≈1500 GPa , at a pressure substantially higher than in Os, in Ir it occurs already at 80 GPa. Moreover, we predict that in Re the CLC transition may take place already at ambient pressure. We explain the effect of the CLC and analyze the shift of the transition pressure across the series within the Thomas-Fermi model. In particular, we show that the effect has many common features with the atomic collapse in rare-earth elements.

  10. Transitions.

    ERIC Educational Resources Information Center

    Agnew, Jeanne L.; Choike, James R.

    1987-01-01

    Mathematical observations are made about some continuous curves, called transitions, encountered in well-known experiences. The transition parabola, the transition spiral, and the sidestep maneuver are presented. (MNS)

  11. Quantum Mechanical Simulation and X-Ray Scattering Applied to Pressure-Induced Invar Anomaly in Magnetic Iron Alloy

    NASA Astrophysics Data System (ADS)

    Winterrose, Michael L.

    The Invar effect has remained at the forefront of materials research since Charles-Edouard Guillaume discovered the vanishing thermal expansion of Fe-Ni alloys in 1897. More recently, a pressure-induced Invar effect was discovered in Fe-Ni alloys, and the relationship between classical and pressure-induced Invar phenomena has added complexity to the century-old struggle to comprehend the microscopic origins of Invar behavior. In this thesis I present our recent discovery of pressure-induced Invar behavior in Pd3Fe with the ordered L12 structure. Nuclear forward scattering measurements show that the ferromagnetic ground state in Pd3Fe is destabilized with pressure, collapsing around 10GPa (V/V 0=0.96) to a low-spin magnetic state. From high-pressure synchrotron x-ray diffraction measurements we find a large volume collapse at ambient temperature to accompany the collapse of ferromagnetism. After the volume collapse there is a significant increase in the bulk modulus. Using nuclear resonant inelastic x-ray scattering to study the 57Fe phonon partial density of states (PDOS) at high pressures, we find the pressure-induced magnetic transition to cause an anomalous relative softening of the average phonon frequency. Heating our sample to 650K in a furnace at a pressure of 7GPa, synchrotron x-ray diffraction measurements reveal negligible thermal expansion from 300 to 523 K, demonstrating pressure-induced Invar behavior in Pd3Fe. Density functional theory calculations identify a ferromagnetic ground state in Pd3Fe with large moments at the Fe sites. These calculations show that the application of pressure counteracts the band-filling effect of Pd. By tuning the position of the top of the 3d band with respect to the Fermi level, pressure-induced Invar behavior resembles classical Invar behavior that is controlled by chemical composition. This insight marks the first step towards a unification of our understanding of classical and pressure-induced Invar behavior. Pressure

  12. Radiation pressure induced difference-sideband generation beyond linearized description

    SciTech Connect

    Xiong, Hao Fan, Yu-Wan; Yang, Xiaoxue; Wu, Ying

    2016-08-08

    We investigate radiation-pressure induced generation of the frequency components at the difference-sideband in an optomechanical system, which beyond the conventional linearized description of optomechanical interactions between cavity fields and the mechanical oscillation. We analytically calculate amplitudes of these signals, and identify a simple square-root law for both the upper and lower difference-sideband generation which can describe the dependence of the intensities of these signals on the pump power. Further calculation shows that difference-sideband generation can be greatly enhanced via achieving the matching conditions. The effect of difference-sideband generation, which may have potential application for manipulation of light, is especially suited for on-chip optomechanical devices, where nonlinear optomechanical interaction in the weak coupling regime is within current experimental reach.

  13. Radiation pressure induced difference-sideband generation beyond linearized description

    NASA Astrophysics Data System (ADS)

    Xiong, Hao; Fan, Yu-Wan; Yang, Xiaoxue; Wu, Ying

    2016-08-01

    We investigate radiation-pressure induced generation of the frequency components at the difference-sideband in an optomechanical system, which beyond the conventional linearized description of optomechanical interactions between cavity fields and the mechanical oscillation. We analytically calculate amplitudes of these signals, and identify a simple square-root law for both the upper and lower difference-sideband generation which can describe the dependence of the intensities of these signals on the pump power. Further calculation shows that difference-sideband generation can be greatly enhanced via achieving the matching conditions. The effect of difference-sideband generation, which may have potential application for manipulation of light, is especially suited for on-chip optomechanical devices, where nonlinear optomechanical interaction in the weak coupling regime is within current experimental reach.

  14. Pressure induced band gap opening of AlH3

    NASA Astrophysics Data System (ADS)

    Geshi, Masaaki; Fukazawa, Taro

    2013-02-01

    Pressure-induced band gap opening (PIBGO) of AlH3 with a Pm3barn structure is verified by using first-principles calculations. With increasing pressure, the semimetallic band structures change to the indirect band gap semiconducting band structure at about 300 GPa. The key points of this phenomenon are (1) the moderately large difference of electronegativity between aluminium and hydrogen and (2) the orthogonality between the 3s states and 2s states of Al. We have been confirmed that the structure is stable up to and including 500 GPa resulting from the structural relaxation and phonon calculations. The band gap is more accurately confirmed by GW calculations than done by DFT-GGA ones. The band gap may open at about 200 GPa. This phenomenon may be verified by means of a leading-edge experimental technique.

  15. Size dependence of the pressure-induced gamma to alpha structuraltransition in iron oxide nanocrystals

    SciTech Connect

    Clark, S.M.; Prilliman, S.G.; Erdonmez, C.K.; Rockenberger, J.; Zaziski, D.J.; Kwong, J.; Alivisatos, A.P.

    2005-09-01

    The size trend for the pressure-induced gamma-Fe2O3(maghemite) to alpha-Fe2O3 (hematite) structural phase transition in nanocrystals has been observed. The transition pressure was found to increase with decreasing nanocrystal size: 7 nm nanocrystals transformed at 272GPa, 5 nm at 343GPa and 3 nm at 372GPa. Annealing of a bulk sample of gamma-Fe2O3 was found to reduce the transition pressure from 352 to242GPa. The bulk modulus was determined to be 2626GPa for 7 nm nanocrystals of gamma-Fe2O3, which is significantly higher than for the value of 1906 GPa that we measured for bulk samples. For alpha-Fe2O3, the bulk moduli for 7 nm nanocrystals (3365) and bulk (30030) were found to be almost the same within error. The bulk modulus for the gamma phase was found to decrease with decreasing particle size between 10 and 3.2 nm particle size. Values for the ambient pressure molar volume were found within 1 percent to be: 33.0 cm3/mol for bulk gamma-Fe2O3, 32.8 cm3/mol for 7 nm diameter gamma-Fe2O3 nanocrystals, 30.7 cm3/mol for bulk alpha-Fe2O3 and 30.6 cm3/mol for alpha-Fe2O3 nanocrystals.

  16. Pressure-induced spin crossover in disordered α -LiFe O2

    NASA Astrophysics Data System (ADS)

    Layek, Samar; Greenberg, Eran; Xu, Weiming; Rozenberg, Gregory Kh.; Pasternak, Moshe P.; Itié, Jean-Paul; Merkel, Dániel G.

    2016-09-01

    Structural, magnetic, and electrical-transport properties of α -LiFe O2 , crystallizing in the rocksalt structure with random distribution of Li and Fe ions, have been studied by synchrotron x-ray diffraction, 57Fe Mössbauer spectroscopy, and electrical resistance measurements at pressures up to 100 GPa using diamond anvil cells. It was found that the crystal structure is stable at least to 82 GPa, though a significant change in compressibility has been observed above 50 GPa. The changes in the structural properties are found to be on a par with a sluggish F e3 + high- to low-spin (HS-LS) transition (S =5 /2 →S =1 /2 ) starting at 50 GPa and not completed even at ˜100 GPa. The HS-LS transition is accompanied by an appreciable resistance decrease remaining a semiconductor up to 115 GPa and is not expected to be metallic even at about 200 GPa. The observed feature of the pressure-induced HS-LS transition is not an ordinary behavior of ferric oxides at high pressures. The effect of F e3 + nearest and next-nearest neighbors on the features of the spin crossover is discussed.

  17. MTHFR C677T polymorphisms are associated with aberrant methylation of the IGF-2 gene in transitional cell carcinoma of the bladder

    PubMed Central

    Cheng, Huan; Deng, Zhonglei; Wang, Zengjun; Zhang, Wei; Su, Jiantang

    2012-01-01

    The purpose of this study was to determine the relationship between methylation status of the insulin-like growth factor 2 (IGF-2) gene and methylenetetrahydrofolate reductase (MTHFR) C677T gene polymorphisms in bladder transitional cell carcinoma tissues in a Chinese population. The polymorphisms of the folate metabolism enzyme gene MTHFR were studied by restrictive fragment length polymorphism (RFLP). PCR-based methods of DNA methylation analysis were used to detect the CpG island methylation status of the IGF-2 gene. The association between the methylation status of the IGF-2 gene and clinical characteristics, as well as MTHFR C677T polymorphisms, was analyzed. Aberrant hypomethylation of the IGF-2 gene was found in 68.3% bladder cancer tissues and 12.4% normal bladder tissues, respectively, while hypomethylation was not detected in almost all normal bladder tissues. The hypomethylation rate of the IGF-2 gene in cancer tissues was significantly higher in patients with lymph node metastasis than in those without lymph node metastasis (46.3% vs 17.2%, P = 0.018). No association was found between aberrant DNA methylation and selected factors including sex, age, tobacco smoking, alcohol consumption and green tea consumption. After adjusting for potential confounding variables the variant allele of MTHFR C677T was found to be associated with hypomethylation of the IGF-2 gene. Compared with wildtype CC, the odds ratio was 4.33 (95% CI=1.06-10.59) for CT and 4.95 (95% CI=1.18-12.74) for TT. MTHFR 677 CC and CT genotypes might be one of the reasons that cause abnormal hypomethylation of the IGF-2 gene, and the aberrant CpG island hypomethylation of the IGF-2 gene may contribute to the genesis and progression of bladder transitional cell carcinoma. PMID:23554734

  18. Pressure-induced transformations in LiCl-H2O at 77 K.

    PubMed

    Ruiz, G N; Bove, L E; Corti, H R; Loerting, T

    2014-09-14

    A systematic study of the properties of high-density amorphous ice (HDA) in the presence of increasing amounts of salt is missing, especially because it is challenging to avoid ice crystallization upon cooling the pressurized liquid. In order to be able to study HDA also in the presence of small amounts of salt, we have investigated the transformation behaviour of quenched aqueous LiCl solutions (mole fraction x < 0.25) upon pressurization in a piston-cylinder setup at 77 K. The sample properties were characterized by in situ dilatometry under high pressure conditions and after recovery by ex situ powder X-ray diffraction (XRD) and differential scanning calorimetry (DSC) at ambient pressure. Two regimes can be identified, with a rather sharp switch at about x = 0.12. At x < 0.12 the samples show the phenomenology also known for pure water samples. They are composed mainly of hexagonal ice (Ih) and experience pressure-induced amorphization to HDA at P > 1 GPa. The observed densification is consistent with the idea that a freeze concentrated LiCl solution of x = 0.14 (R = 6) segregates, which transforms to the glassy state upon cooling, and that the densification is only due to the Ih → HDA transition. Also the XRD patterns and DSC scans are almost unaffected by the presence of the segregated glassy LiCl solution. Upon heating at ambient pressure HDA experiences the polyamorphic transition to low-density amorphous ice (LDA) at ∼120 K, even at x ∼ 0.10. Based on the latent heat evolved in the transition we suggest that almost all water in the sample transforms to an LDA-like state, even the water in the vicinity of the ions. The glassy LiCl solution acts as a spectator that does not shift the transformation temperature significantly and experiences a glass-to-liquid transition at ∼140 K prior to the crystallization to cubic ice. By contrast, at x > 0.12 the phenomenology completely changes and is now dominated by the salt. Hexagonal ice no longer forms upon

  19. Transitions.

    ERIC Educational Resources Information Center

    Nathanson, Jeanne H., Ed.

    1993-01-01

    This theme issue on transitions for individuals with disabilities contains nine papers discussing transition programs and issues. "Transition Issues for the 1990s," by Michael J. Ward and William D. Halloran, discusses self-determination, school responsibility for transition, continued educational engagement of at-risk students, and service…

  20. A body-centered-cubic polymorph of the Ge[subscript 2]Sb[subscript 2]Te[subscript 5] phase change alloy

    SciTech Connect

    Cheng, Y.Q.; Xu, M.; Sheng, H.W.; Meng, Y.; Han, X.D.; Ma, E.

    2009-10-21

    In Ge{sub 2}Sb{sub 2}Te{sub 5} (GST), the prototype phase-change alloy for data storage, in situ x-ray diffraction experiments reveal a pressure-induced crystalline-amorphous-crystalline transition sequence, all at the same fixed composition and in one experimental cycle. A body-centered-cubic polymorph is discovered at high pressures; the formation of this phase is attributable to its high packing density rendered possible by the switch from covalent to metallic bonding as predicted by ab initio calculations.

  1. Inhibition of the spontaneous polymorphic transition of pyrazinamide γ form at room temperature by co-spray drying with 1,3-dimethylurea.

    PubMed

    Baaklini, G; Dupray, V; Coquerel, G

    2015-02-01

    The present study focuses on the ability of excipients to induce the crystallization of a specific polymorphic form of pyrazinamide (PZA) and more interestingly, to block the irreversible solid-solid transition of the metastable forms of the PZA to the stable form at room temperature. We outline an experimental protocol for the production of a structurally pure γ form of PZA by means of spray drying. Without any particular treatment, phase transition to δ form was detected after 14 days of storage under ambient conditions. In order to prevent this irreversible phase transition, different excipients were co-spray dried with PZA. By co-spray drying 5% in mass of 1,3-dimethylurea (DMU) with PZA, we noticed its ability in preventing phase transitions and thus to maintain PZA under its γ form up to 12 months of storage at room temperature. Raman spectroscopy evidenced how DMU crystals surround particles of γ PZA which suggest that DMU might interact with the surface of PZA particles, thus blocking the phase transition. On the other hand, the co-spray drying of PZA with the polymerpolyvinylpyrrolidone (PVP) resulted in the crystallization of δ form of PZA. The physical mixture was intact over 12 months of storage at room temperature.

  2. Phonon, IR, and Raman spectra, NMR parameters, and elastic constant calculations for AlH3 polymorphs.

    PubMed

    Vajeeston, P; Ravindran, P; Fjellvåg, H

    2011-10-06

    The electronic structure, lattice dynamics, and mechanical properties of AlH(3) phases have been studied by density functional calculations. The chemical bonding in different polymorphs of AlH(3) are evaluated on the basis of electronic structures, charge density analysis, and atomic charges, as well as bond overlap population analysis and the Born effective charges. The phonon dispersion relations and phonon density of states of all the polymorphs of AlH(3) are calculated by direct force-constant method. Application of pressure induces seqauence of phase transitions in β-AlH(3) which are understood from the phonon dispersive curves of the involved phases. The previously predicted phases (Chem. Mater. 2008, 20, 5997) are found to be dynamically stable. The calculated single crystal elastic constants reveal that all the studied AlH(3) polymorphs are easily compressible. The chemical bonding of these polymorphs have noticeable covalent character (except the hp2 phase) according to the present chemical bonding analyses. For all these polymorphs, the NMR-related parameters, such as isotropic chemical shielding, quadrupolar coupling constant, and quadrupolar asymmetry, are also calculated. All IR- and Raman-active phonon frequencies, as well as the corresponding intensities, are calculated for all the AlH(3) polymorphs and are compared with available experimental results.

  3. Pressure-induced structural evolution and amorphization in Eu3Ga5O12

    NASA Astrophysics Data System (ADS)

    Lin, C. L.; Li, Y. C.; Li, X. D.; Li, R.; Lin, J. F.; Liu, J.

    2013-10-01

    Crystal structural evolution of europium gallium garnet (Eu3Ga5O12; EGG) has been investigated by a combination of synchrotron x-ray diffraction, Raman scattering, and photoluminescence spectroscopy in a high-pressure diamond anvil cell. The cubic garnet EGG mostly collapses into an amorphous state upon compression to 85 GPa at room temperature. High-pressure Raman and photoluminescence spectra indicate that the amorphization process is related to the interaction and deformation of the tetrahedra GaO4 and octahedra GaO6 under compression, leading to the increase of the asymmetry of the local oxygen environment around the Eu3+ site with increasing pressures. The amorphization of EGG is associated with the overlapping of the tetrahedra and octahedra and the increase of the average coordination numbers of the Ga3+ ions in the amorphous state. X-ray diffraction spectra of EGG taken from a laser-heated diamond anvil cell demonstrate that the pressure-induced garnet-to-amorphous transition could result from the kinetic hindrance of a crystal-to-crystal phase transition at room temperature, rather than the decomposition reported earlier.

  4. Pressure-induced Structural and Electronic Changes in alpha-AlH3

    SciTech Connect

    Graetz,J.; Chaudhuri, S.; Lee, Y.; Vogt, T.; Muckerman, J.; Reilly, J.

    2006-01-01

    Pressure-induced structural, electronic, and thermodynamic changes in {alpha}-AlH{sub 3} were investigated using synchrotron x-ray powder diffraction and density-functional theory. No first-order structural transitions were observed up to 7 GPa. However, increasing Bragg peak asymmetry with pressure suggests a possible monoclinic distortion at moderate pressures (1-7 GPa). The pressure-volume relationship was fit to the Birch-Murnaghan equation of state to give a bulk modulus of approximately 40 GPa. The reduced cell volume at high pressure is accommodated by octahedral tilting and a decrease of the Al-H bond distance. Ab initio calculations of the free energy indicate that hydrogenation becomes favorable at H{sub 2} pressures above 0.7 GPa at 300 K. Electronic density of states calculations reveal a slight decrease in the band gap with pressure but no evidence of an insulator-to-metal transition predicted by previous high-pressure studies. Calculated Mulliken charges and bond populations suggest a mixed ionic and covalent Al-H bond at 1 atm with an increase in covalent character with pressure.

  5. Pressure-induced structural and electronic changes in α-AlH3

    NASA Astrophysics Data System (ADS)

    Graetz, J.; Chaudhuri, S.; Lee, Y.; Vogt, T.; Muckerman, J. T.; Reilly, J. J.

    2006-12-01

    Pressure-induced structural, electronic, and thermodynamic changes in α-AlH3 were investigated using synchrotron x-ray powder diffraction and density-functional theory. No first-order structural transitions were observed up to 7GPa . However, increasing Bragg peak asymmetry with pressure suggests a possible monoclinic distortion at moderate pressures (1-7GPa) . The pressure-volume relationship was fit to the Birch-Murnaghan equation of state to give a bulk modulus of approximately 40GPa . The reduced cell volume at high pressure is accommodated by octahedral tilting and a decrease of the Al-H bond distance. Ab initio calculations of the free energy indicate that hydrogenation becomes favorable at H2 pressures above 0.7GPa at 300K . Electronic density of states calculations reveal a slight decrease in the band gap with pressure but no evidence of an insulator-to-metal transition predicted by previous high-pressure studies. Calculated Mulliken charges and bond populations suggest a mixed ionic and covalent Al-H bond at 1atm with an increase in covalent character with pressure.

  6. Transitions.

    ERIC Educational Resources Information Center

    Field, David; And Others

    1992-01-01

    Includes four articles: "Career Aspirations" (Field); "Making the Transition to a New Curriculum" (Baker, Householder); "How about a 'Work to School' Transition?" (Glasberg); and "Technological Improvisation: Bringing CNC to Woodworking" (Charles, McDuffie). (SK)

  7. Critical behavior of resistivity in the pressure-induced first to second order transition in Pr{sub 0.6}Ca{sub 0.4}Mn{sub 0.96}B{sub 0.04}O{sub 3} (B=Co and Cr) polycrystals

    SciTech Connect

    Thiyagarajan, R.; Arumugam, S.; Mahendiran, R.

    2015-06-24

    We have investigated the hydrostatic pressure (P) dependence of the resistivity on Pr{sub 0.6}Ca{sub 0.4}Mn{sub 0.96}B{sub 0.04}O{sub 3} (B = Co and Cr) polycrystals. At ambient pressure, the temperature dependence of resistivity [ρ(T)] of both the samples show a first order paramagnetic insulator-ferromagnetic metallic transition at T=T{sub IM}. The application of P on both the samples increases the T{sub IM}, reduces the resistivity, and suppresses the hysteresis width, indicating a crossover from first to second order transition. The critical pressure, where the first-second order crossover takes place, are 2.02 and 2.40 GPa for Co and Cr doped samples respectively. The critical property of both systems around second order transition is investigated using Fisher-Langer relation and Suezaki-Mori method. The estimated critical exponents are close to the three-dimensional Heisenberg model for the Co doped sample suggesting short range interaction, and the exponents for the Cr doped sample follow the mean field theory suggesting long range ferromagnetic order. Further, the application of P suppresses the high temperature resistivity by reducing high temperature polarons in the case of the Cr doped sample, but it does not happen for the Co doped sample. The application of P helps to examine the stability of polarons in the high temperature regime.

  8. Transdermal deferoxamine prevents pressure-induced diabetic ulcers

    PubMed Central

    Duscher, Dominik; Neofytou, Evgenios; Wong, Victor W.; Maan, Zeshaan N.; Rennert, Robert C.; Januszyk, Michael; Rodrigues, Melanie; Malkovskiy, Andrey V.; Whitmore, Arnetha J.; Galvez, Michael G.; Whittam, Alexander J.; Brownlee, Michael; Rajadas, Jayakumar; Gurtner, Geoffrey C.

    2015-01-01

    There is a high mortality in patients with diabetes and severe pressure ulcers. For example, chronic pressure sores of the heels often lead to limb loss in diabetic patients. A major factor underlying this is reduced neovascularization caused by impaired activity of the transcription factor hypoxia inducible factor-1 alpha (HIF-1α). In diabetes, HIF-1α function is compromised by a high glucose-induced and reactive oxygen species-mediated modification of its coactivator p300, leading to impaired HIF-1α transactivation. We examined whether local enhancement of HIF-1α activity would improve diabetic wound healing and minimize the severity of diabetic ulcers. To improve HIF-1α activity we designed a transdermal drug delivery system (TDDS) containing the FDA-approved small molecule deferoxamine (DFO), an iron chelator that increases HIF-1α transactivation in diabetes by preventing iron-catalyzed reactive oxygen stress. Applying this TDDS to a pressure-induced ulcer model in diabetic mice, we found that transdermal delivery of DFO significantly improved wound healing. Unexpectedly, prophylactic application of this transdermal delivery system also prevented diabetic ulcer formation. DFO-treated wounds demonstrated increased collagen density, improved neovascularization, and reduction of free radical formation, leading to decreased cell death. These findings suggest that transdermal delivery of DFO provides a targeted means to both prevent ulcer formation and accelerate diabetic wound healing with the potential for rapid clinical translation. PMID:25535360

  9. Formation of silicon nanoparticles by a pressure induced nucleation mechanism

    NASA Astrophysics Data System (ADS)

    Kang, Myung-Koo; Kim, Si Joon; Kim, Hyun Jae

    2013-03-01

    Formation of silicon nanoparticles (SiNPs) was achieved using excimer laser crystallization of an amorphous Si (a-Si) thin film using a SiO2 capping layer (C/L) with improved thin-film transistor (TFT) performance due to the enlarged grain size of polycrystalline Si (poly-Si). After laser irradiation of an a-Si thin film covered with C/L, fluctuation in the surface morphology of the C/L was observed above the critical laser energy density (Ecr) with the formation of SiNPs. The grain size of the poly-Si layer after crystallization increased abruptly at the same time. A non-uniform pressure distribution beneath the SiO2 C/L was proposed for the initiation of nucleation, which is named pressure induced nucleation (PIN) mechanism. Following nucleation, the release of latent heat made it difficult for the remnant liquid Si to solidify and the volume increased due to the density difference between the liquid and solid Si. Consequently, the pressure on the liquid Si caused SiNPs to sprout through the SiO2 C/L as grains grew from the low temperature to high temperature point. This study offers not only a simple method to fabricate SiNPs with controllable size/density but also larger grain size with lower laser energy density, which leads to higher TFT performance.

  10. Transdermal deferoxamine prevents pressure-induced diabetic ulcers.

    PubMed

    Duscher, Dominik; Neofytou, Evgenios; Wong, Victor W; Maan, Zeshaan N; Rennert, Robert C; Inayathullah, Mohammed; Januszyk, Michael; Rodrigues, Melanie; Malkovskiy, Andrey V; Whitmore, Arnetha J; Walmsley, Graham G; Galvez, Michael G; Whittam, Alexander J; Brownlee, Michael; Rajadas, Jayakumar; Gurtner, Geoffrey C

    2015-01-06

    There is a high mortality in patients with diabetes and severe pressure ulcers. For example, chronic pressure sores of the heels often lead to limb loss in diabetic patients. A major factor underlying this is reduced neovascularization caused by impaired activity of the transcription factor hypoxia inducible factor-1 alpha (HIF-1α). In diabetes, HIF-1α function is compromised by a high glucose-induced and reactive oxygen species-mediated modification of its coactivator p300, leading to impaired HIF-1α transactivation. We examined whether local enhancement of HIF-1α activity would improve diabetic wound healing and minimize the severity of diabetic ulcers. To improve HIF-1α activity we designed a transdermal drug delivery system (TDDS) containing the FDA-approved small molecule deferoxamine (DFO), an iron chelator that increases HIF-1α transactivation in diabetes by preventing iron-catalyzed reactive oxygen stress. Applying this TDDS to a pressure-induced ulcer model in diabetic mice, we found that transdermal delivery of DFO significantly improved wound healing. Unexpectedly, prophylactic application of this transdermal delivery system also prevented diabetic ulcer formation. DFO-treated wounds demonstrated increased collagen density, improved neovascularization, and reduction of free radical formation, leading to decreased cell death. These findings suggest that transdermal delivery of DFO provides a targeted means to both prevent ulcer formation and accelerate diabetic wound healing with the potential for rapid clinical translation.

  11. Pressure-Induced Amorphisation in San Carlos Olivine: a XANES Study.

    NASA Astrophysics Data System (ADS)

    Kantor, I.; Torchio, R.

    2014-12-01

    Olivine (Mg,Fe)2SiO4 is one of the main rock-forming minerals of the Earth crust and is often used as a model compound of the whole silicate part of our planet. In equilibrium conditions in the Earth interior olivine undergoes a series of phase transitions and further breaks into ferropericlase and bridgmanite phases at about 25 GPa. All these transitions are responsible for major seismic discontinuities in the Earth. However, if olivine in compressed at temperature that is too low to overcome kinetic barrier, it preserves its original structureuntil ~35 GPa and then gradually becomes amorphous. This transformation have been observed before by mean of X-ray diffraction and Raman spectroscopy, but very little is known about the amorphisation mechanism and the local structure of (Mg,Fe)2SiO4 glass under high pressure. We performed a combined XANES and Raman spectroscopic study of a pressure-induced amorphisation is natural olivine sample (Mg0.92Fe0.08)2SiO4 from San Carlos location. Despite the fact that this natural sample has very low iron concentration and therefore absorption jump was quite small (about 0.06), a decent quality XANES spectra were recorded in transmission mode on the energy-dispercive beamline ID24 at the ESRF usind a diamond anvil cell technique. The amorphisation process can be clearly seen in Raman spectra as a significant broadening and further disappearance of the Raman peaks starting from 35-40 GPa, in perfect agreement with the previous literature data. The most interesting result is a dramatic change of the near-edge structure of X-ray absorption spectra. Since XAS is sensitive to the local structure only, one would not expect significant changes in spectra (apart for some broadening) if only long-range order in the material is lost. Our experimental results indicate that pressure-induced amorphisation in olivine is accomplished with a significant variation of the local atomic structure around Fe cation, probably forming effective

  12. Pressure-induced structural distortions in copper pyrazine dinitrate

    NASA Astrophysics Data System (ADS)

    O'Neal, Kenneth; Cherian, Judy; Landee, Chris; Turnbull, Mark; Liu, Zhenxian; Musfeldt, Janice

    2015-03-01

    The vibrational properties of quasi-one-dimensional Heisenberg antiferromagnet copper pyrazine dinitrate were investigated up to 9 GPa using diamond anvil cell techniques and infrared and Raman spectroscopy. Two structural transitions were discovered, at 0.7 GPa and around 5 GPa. The lower pressure transition involves only the nitrate ligands, revealing enhanced interchain interactions. The higher pressure transition includes modes throughout the spectrum. Importantly, the pyrazine ring-related modes show an overall lowering of symmetry through this transition. Ring buckling under pressure likely reduces the exchange along the chains since the exchange pathway becomes distorted. A smaller J may therefore lower the magnetic field of the quantum critical transition. This tunable exchange interaction could be utilized in other pyrazine bridged molecular systems to bring the quantum critical behavior into experimentally realizable fields. We thank the National Science Foundation and the Petroleum Research Fund for support of this work.

  13. Pressure-induced shift of Tc and structural transition in “122” type pnictide superconductor Ca0.34Na0.66Fe2As2

    SciTech Connect

    Zhang, Sijia; Zhao, Kan; Yu, Xiaohui; Zhu, Jinlong; Liu, Qingqing; Wang, Xiancheng; Feng, Shaomin; Chen, Zhiqiang; Zhao, Yusheng; Jin, Changqing

    2016-07-11

    Here, the effect of pressure on superconductivity of “122” type Ca1-xNaxFe2As2 (x=0.66 single crystal is investigated through the temperature dependence of resistanc measurement. Optimal Na doped (Ca0.34Na0.66)Fe2As2 shows a superconductin transition with Tc ~ 33 K at ambient pressure. With application of pressure, T decreases nearly linearly with dTc/dP ~ -1.7K/GPa at pressures lower than 2 GPa and disappears gradually at higher pressure. The disappearance of superconductivit is also companied with the recovery of standard Fermi liquid behaviors of th normal-state transport properties. Moreover, (Ca0.34Na0.66)Fe2As2 exhibits a tetragona (T) to collapsed-tetragonal (cT) transition at about 3 GPa. The evolution o non-Fermi liquid behaviors and superconductivity under pressure are both relate to the interband fluctuations.

  14. Air-broadened Lorentz halfwidths and pressure-induced line shifts in the nu(4) band of C-13H4

    NASA Technical Reports Server (NTRS)

    Devi, V. Malathy; Benner, D. Chris; Rinsland, Curtis P.; Smith, Mary Ann H.

    1988-01-01

    Air-broadened halfwidths and pressure-induced line shifts in the nu(4) fundamental of C-13H4 were determined from spectra recorded at room temperature and at 0.01/cm resolution using a Fourier transform spectrometer. Halfwidths and pressure shifts were determined for over 180 transitions belonging to J-double prime values of less than or = to 16. Comparisons of air-broadened halfwidths and pressure-induced line shifts made for identical transitions in the nu(4) bands of C-12H4 and C-13H4 have shown that C-13H4 air-broadened halfwidths are about 5 percent smaller than the corresponding C-12H4 halfwidths, and the pressure shifts for C-13H4 lines are about 5-15 percent larger than those for C-12H4.

  15. Pressure-induced referred pain is expanded by persistent soreness.

    PubMed

    Doménech-García, V; Palsson, T S; Herrero, P; Graven-Nielsen, T

    2016-05-01

    Several chronic pain conditions are accompanied with enlarged referred pain areas. This study investigated a novel method for assessing referred pain. In 20 healthy subjects, pressure pain thresholds (PPTs) were recorded and pressure stimuli (120% PPT) were applied bilaterally for 5 and 60 seconds at the infraspinatus muscle to induce local and referred pain. Moreover, PPTs were measured bilaterally at the shoulder, neck, and leg before, during, and after hypertonic saline-induced referred pain in the dominant infraspinatus muscle. The pressure and saline-induced pain areas were assessed on drawings. Subsequently, delayed onset muscle soreness was induced using eccentric exercise of the dominant infraspinatus muscle. The day-1 assessments were repeated the following day (day 2). Suprathreshold pressure stimulations and saline injections into the infraspinatus muscle caused referred pain to the frontal aspect of the shoulder/arm in all subjects. The 60-second pressure stimulation caused larger referred pain areas compared with the 5-second stimulation (P < 0.01). Compared with pressure stimulation, the saline-induced referred pain area was larger (P < 0.02). After saline-induced pain, the PPTs at the infraspinatus and supraspinatus muscles were reduced (P < 0.05), and the 5-second pressure-induced referred pain area was larger than baseline. Pressure pain thresholds at the infraspinatus and supraspinatus muscles were reduced at day 2 in the delayed onset muscle soreness side (P < 0.05). Compared with day 1, larger pressure and saline-induced referred pain areas were observed on day 2 (P < 0.05). Referred pain to the shoulder/arm was consistently induced and enlarged after 1 day of muscle soreness, indicating that the referred pain area may be a sensitive biomarker for sensitization of the pain system.

  16. A Raman spectroscopic study of the phase transition of BaZr(PO{sub 4}){sub 2}: Evidence for a trigonal structure of the high-temperature polymorph

    SciTech Connect

    Geisler, Thorsten . E-mail: tgeisler@nwz.uni-muenster.de; Popa, Karin; Konings, Rudy J.M.; Popa, Aurelian F.

    2006-05-15

    We have studied the structural evolution of monoclinic BaZr(PO{sub 4}){sub 2} during heating up to 835K by Raman spectroscopy. In agreement with previous studies we found a first-order phase transition at about 730K during heating while upon cooling the reverse transition occurs at 705K. However, some disagreement about the crystal structure of the high-temperature polymorph occurs in the literature. While the space group has not yet been determined, the X-ray diffraction pattern of the high-temperature phase has been indexed on either an orthorhombic or a hexagonal unit cell. We found that the number of Raman active internal PO{sub 4} vibrational modes decrease from nine to six during the transition. A group theoretical survey through all orthorhombic, trigonal, and hexagonal factor groups revealed that the observed number of vibrations would only be consistent with the Ba and Zr atoms located at a D{sub 3d}(3-bar m) site, the P and two O atoms at a C{sub 3v}(3m), and six O atoms at a C{sub s}(m) site in the D{sub 3d} factor group. Based on our Raman data, the space group of the high-temperature polymorph is thus either D{sub 3d}{sup 1}(P3-bar 1m), D{sub 3d}{sup 3}(P3-bar m1), or D{sub 3d}{sup 5}(R3-bar m)

  17. Polymorphic phase transition and morphotropic phase boundary in Ba1- x Ca x Ti1- y Zr y O3 ceramics

    NASA Astrophysics Data System (ADS)

    Abdessalem, M. Ben; Aydi, S.; Aydi, A.; Abdelmoula, N.; Sassi, Z.; Khemakhem, H.

    2017-09-01

    This paper deals with Ca and Zr co-doped BaTiO3 (BCTZ( x, y)) ( x = 0.1, 0.13, 0.2 and y = 0.05, 0.1, 0.15). These ceramics were prepared using the conventional solid state method. The symmetry, dielectric properties, Raman spectroscopy, ferroelectric behavior and piezoelectric effect were examined. X-ray diffraction (XRD) results display that morphotropic boundary occurs from tetragonal to orthorhombic region of BCZT( x=0.1, 0.2, y=0.05, 0.1) and polymorphic phase transitions from tetragonal to orthorhombic, orthorhombic to rhombohedral regions of BCZT( x=0.13, y=0.1). The evolution of the Raman spectra was investigated as a function of compositions at room temperature, in correlation with XRD analysis and dielectric measurements. We note that the substitution of Ca in Ba site and Zr ions in Ti site slightly decreased the cubic-tetragonal temperature transition ( T C) and increased the orthorhombic-tetragonal ( T 1) and rhombohedral-orthorhombic ( T 2) temperatures transitions. The ferroelectric properties were examined by a P- E hysteresis loop. The two parameters Δ T 1 and Δ T 2 are defined as Δ T 1 = T C - T 1 and Δ T 2 = T C - T 2, they come close to T C for x = 0.13, y = 0.1, which reveals that this composition is around the polymorphic phase. The excellent piezoelectric coefficient of d 33 = 288 pC N-1, the electromechanical coupling factor k p = 40%, high constant dielectric 9105, coercive field E c = 0.32 (KV mm-1) and remanent polarization P r = 0.1 (µc mm-2) were obtained for composition x = 0.13, y = 0.1.

  18. Pressure induced superconductivity in CaFe2As2.

    PubMed

    Torikachvili, Milton S; Bud'ko, Sergey L; Ni, Ni; Canfield, Paul C

    2008-08-01

    CaFe2As2 has been found to be exceptionally sensitive to the application of hydrostatic pressure and can be tuned to reveal all the salient features associated with FeAs superconductivity without introducing any disorder. The ambient pressure, 170 K, structural/magnetic, first-order phase transition is suppressed to 128 K by 3.5 kbar. At 5.5 kbar a new transition is detected at 104 K, increasing to above 300 K by 19 kbar. A low temperature, superconducting dome (T(c) approximately 12 K) is centered around 5 kbar, extending down to 2.3 kbar and up to 8.6 kbar. This superconducting phase appears to exist when the low pressure transition is suppressed sufficiently, but before the high pressure transition has reduced the resistivity too dramatically.

  19. Pressure Induced Superconductivity in CaFe2As2

    SciTech Connect

    Milton S. Torikachvili; Sergey L. Bud'ko; Ni Ni; Paul Canfield

    2008-08-01

    CaFe{sub 2}As{sub 2} has been found to be exceptionally sensitive to the application of hydrostatic pressure and can be tuned to reveal all the salient features associated with FeAs superconductivity without introducing any disorder. The ambient pressure, 170 K, structural/magnetic, first-order phase transition is suppressed to 128 K by 3.5 kbar. At 5.5 kbar a new transition is detected at 104 K, increasing to above 300 K by 19 kbar. A low temperature, superconducting dome (T{sub c} {approx} 12 K) is centered around 5 kbar, extending down to 2.3 kbar and up to 8.6 kbar. This superconducting phase appears to exist when the low pressure transition is suppressed sufficiently, but before the high pressure transition has reduced the resistivity too dramatically.

  20. Pressure-induced superconductivity in Ba0.5Sr0.5Fe2As2.

    PubMed

    Tsoi, Georgiy M; Malone, Walter; Uhoya, Walter; Mitchell, Jonathan E; Vohra, Yogesh K; Wenger, Lowell E; Sefat, Athena S; Weir, S T

    2012-12-12

    High-pressure electrical resistance measurements have been performed on single crystal Ba(0.5)Sr(0.5)Fe(2)As(2) platelets to pressures of 16 GPa and temperatures down to 10 K using designer diamond anvils under quasi-hydrostatic conditions with an insulating steatite pressure medium. The resistance measurements show evidence of pressure-induced superconductivity with an onset transition temperature at ∼31 K and zero resistance at ∼22 K for a pressure of 3.3 GPa. The transition temperature decreases gradually with increasing pressure before completely disappearing for pressures above 12 GPa. The present results provide experimental evidence that a solid solution of two 122-type materials, i.e., Ba(1-x)Sr(x)Fe(2)As(2) (0 < x < 1), can also exhibit superconductivity under high pressure.

  1. Pressure induced metallization of the perovskite Sr{sub 3}Fe{sub 2}O{sub 7}

    SciTech Connect

    Rozenberg, G.K.; Machavariani, G.Y.; Pasternak, M.P.; Milner, A.P.; Hearne, G.R.; Taylor, R.D.; Adler, P.

    1998-12-31

    Electrical, magnetic and structural properties of the antiferromagnetic semiconductor Sr{sub 3}Fe{sub 2}O{sub 7} (Fe{sup 4+}, d{sup 4}) were probed by resistance, Moessbauer spectroscopy (MS) and X-ray diffraction (XRD) measurements to P {approximately} 40 GPa using diamond-anvil cells. A sluggish pressure-induced insulator-metal transition is observed with a clear incipient metallic state at P {ge} 20 GPa. The Fe(IV) 3d magnetic moments remain unaltered across the transition as deduced from MS, and XRD studies show no structural symmetry change to 40 GPa. The results are consistent with carrier delocalization due to p-p gap closure e.g., ligand-to-ligand charge transfer that does not involve the d-states and structural symmetry changes.

  2. Pressure-induced superconductivity in CaLi(2).

    PubMed

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

    2008-05-16

    A search for superconductivity has been carried out on the hexagonal polymorph of Laves-phase CaLi(2), a compound for which Feng, Ashcroft, and Hoffmann predict highly anomalous behavior under pressure. No superconductivity is observed above 1.10 K at ambient pressure. However, high-pressure ac susceptibility and electrical resistivity studies to 81 GPa reveal bulk superconductivity in CaLi(2) at temperatures as high as 13 K. The normal-state resistivity displays a dramatic increase with pressure.

  3. Transition.

    ERIC Educational Resources Information Center

    Thompson, Sandy, Ed.; And Others

    1990-01-01

    This "feature issue" focuses on transition from school to adult life for persons with disabilities. Included are "success stories," brief program descriptions, and a list of resources. Individual articles include the following titles and authors: "Transition: An Energizing Concept" (Paul Bates); "Transition…

  4. Electric field-induced phase transitions in Li-modified Na{sub 0.5}K{sub 0.5}NbO{sub 3} at the polymorphic phase boundary

    SciTech Connect

    Iamsasri, Thanakorn; Jones, Jacob L.; Tutuncu, Goknur; Uthaisar, Chunmanus; Pojprapai, Soodkhet; Wongsaenmai, Supattra

    2015-01-14

    The electric field-induced phase transitions in Li-modified Na{sub 0.5}K{sub 0.5}NbO{sub 3} at the polymorphic phase boundary (PPB) were observed using in situ X-ray diffraction. The ratio of monoclinic to tetragonal phase fraction was used as an indicator of the extent and reversibility of the phase transitions. The reversibility of the phase transition was greater in compositions further from the PPB. These results demonstrate that the field-induced phase transition is one of the origins of high piezoelectric properties in lead-free ferroelectric materials.

  5. Low-temperature baroplastic processing of graphene-based polymer composites by pressure-induced flow

    NASA Astrophysics Data System (ADS)

    Tang, Wei; He, Cheng-en; Wang, Yuanzhen; Yang, Yingkui; Pong Tsui, Chi

    2014-08-01

    Two-stage emulsion polymerization was employed to synthesize nanoparticles consisting of a low glass transition temperature core of poly(n-butyl acrylate) (PBA) and a glassy poly(methyl methylacrylate) (PMMA) shell. Incorporation of graphene oxide (GO) into the PBA-PMMA latex produced GO/PBA-PMMA composites after demulsification and graphene/PBA-PMMA composites after chemical reduction of GO. The as-prepared powdery materials were processed into thin films by compression molding at room temperature as the result of a pressure-induced mixing mechanism of microphase-separated baroplastics. The presence of oxygen-containing groups for GO sheets contributed to better dispersion and stronger interface with the matrix, thereby showing greater reinforcement efficiency toward polymers compared to graphene sheets. In addition, both Young's modulus and yield strength for all materials increased with applied pressure and processing time due to better flowability, processability and cohesion at higher pressure and longer time. Low-temperature processing under pressure is of significance for energy conservation, recyclability and environmental protection during plastic processing.

  6. Pressure induced stiffening, thermal softening of bulk modulus and brittle nature of mercury chalcogenides

    NASA Astrophysics Data System (ADS)

    Varshney, Dinesh; Shriya, Swarna; Sapkale, Raju; Varshney, Meenu; Ameri, M.

    2015-07-01

    The pressure and temperature dependent elastic properties of mercury chalcogenides (HgX; X = S, Se and Te) with pressure induced structural transition from ZnS-type (B3) to NaCl-type (B1) structure have been analyzed within the framework of a model interionic interaction potential with long-range Coulomb and charge transfer interactions, short-range overlap repulsion and van der Waals (vdW) interactions as well as zero point energy effects. Emphasis is on the evaluation of the Bulk modulus with pressure and temperature dependency to yield the Poisson's ratio ν, the Pugh ratio ϕ, anisotropy parameter, Shear and Young's modulus, Lamé's constant, Klein man parameter, elastic wave velocity and Debye temperature. The Poisson's ratio behavior infers that HgX are brittle in nature. To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of elastic and thermodynamical properties explicitly the ductile (brittle) nature of HgX and still awaits experimental confirmations.

  7. Pressure Induced Enhancement of Superconductivity in LaRu2P2

    PubMed Central

    Li, Baoxuan; Liu, Jianzhong; Sun, Jian; Li, Sheng; Zhu, Xiyu; Wen, Hai-Hu

    2016-01-01

    To explore new superconductors beyond the copper-based and iron-based systems is very important. The Ru element locates just below the Fe in the periodic table and behaves like the Fe in many ways. One of the common thread to induce high temperature superconductivity is to introduce moderate correlation into the system. In this paper, we report the significant enhancement of superconducting transition temperature from 3.8 K to 5.8 K by using a pressure only of 1.74 ± 0.05 GPa in LaRu2P2 which has an iso-structure of the iron-based 122 superconductors. The ab-initio calculation shows that the superconductivity in LaRu2P2 at ambient pressure can be explained by the McMillan’s theory with strong electron-phonon coupling. However, it is difficult to interpret the enhancement of Tc versus pressure within this picture. Detailed analysis of the pressure induced evolution of resistivity and upper critical field Hc2(T) reveals that the increase of Tc with pressure may be accompanied by the involvement of extra electron-boson interaction. This suggests that the Ru-based system has some commonality as the Fe-based superconductors. PMID:27086696

  8. Pressure Induced Enhancement of Superconductivity in LaRu2P2.

    PubMed

    Li, Baoxuan; Lu, Pengchao; Liu, Jianzhong; Sun, Jian; Li, Sheng; Zhu, Xiyu; Wen, Hai-Hu

    2016-04-18

    To explore new superconductors beyond the copper-based and iron-based systems is very important. The Ru element locates just below the Fe in the periodic table and behaves like the Fe in many ways. One of the common thread to induce high temperature superconductivity is to introduce moderate correlation into the system. In this paper, we report the significant enhancement of superconducting transition temperature from 3.8 K to 5.8 K by using a pressure only of 1.74 ± 0.05 GPa in LaRu2P2 which has an iso-structure of the iron-based 122 superconductors. The ab-initio calculation shows that the superconductivity in LaRu2P2 at ambient pressure can be explained by the McMillan's theory with strong electron-phonon coupling. However, it is difficult to interpret the enhancement of Tc versus pressure within this picture. Detailed analysis of the pressure induced evolution of resistivity and upper critical field Hc2(T) reveals that the increase of Tc with pressure may be accompanied by the involvement of extra electron-boson interaction. This suggests that the Ru-based system has some commonality as the Fe-based superconductors.

  9. Pressure-induced metallization of the halide perovskite (CH3NH3)PbI3

    DOE PAGES

    Jaffe, Adam; Lin, Yu; Mao, Wendy L.; ...

    2017-03-14

    We report the metallization of the hybrid perovskite semiconductor (MA)PbI3 (MA = CH3NH3+) with no apparent structural transition. We tracked its bandgap evolution during compression in diamond-anvil cells using absorption spectroscopy and observed strong absorption over both visible and IR wavelengths at pressures above ca. 56 GPa, suggesting the imminent closure of its optical bandgap. The metallic character of (MA)PbI3 above 60 GPa was confirmed using both IR reflectivity and variable-temperature dc conductivity measurements. The impressive semiconductor properties of halide perovskites have recently been exploited in a multitude of optoelectronic applications. Meanwhile, the study of metallic properties in oxide perovskitesmore » has revealed diverse electronic phenomena. Importantly, the mild synthetic routes to halide perovskites and the templating effects of the organic cations allow for fine structural control of the inorganic lattice. Lastly, pressure-induced closure of the 1.6 eV bandgap in (MA)PbI3 demonstrates the promise of the continued study of halide perovskites under a range of thermodynamic conditions, toward realizing wholly new electronic properties.« less

  10. Pressure induced superconductivity in the antiferromagnetic Dirac material BaMnBi2.

    PubMed

    Chen, Huimin; Li, Lin; Zhu, Qinqing; Yang, Jinhu; Chen, Bin; Mao, Qianhui; Du, Jianhua; Wang, Hangdong; Fang, Minghu

    2017-05-09

    The so-called Dirac materials such as graphene and topological insulators are a new class of matter different from conventional metals and (doped) semiconductors. Superconductivity induced by doing or applying pressure in these systems may be unconventional, or host mysterious Majorana fermions. Here, we report a successfully observation of pressure-induced superconductivity in an antiferromagnetic Dirac material BaMnBi2 with T c of ~4 K at 2.6 GPa. Both the higher upper critical field, μ 0 H c2(0) ~ 7 Tesla, and the measured current independent of T c precludes that superconductivity is ascribed to the Bi impurity. The similarity in ρ ab (B) linear behavior at high magnetic fields measured at 2 K both at ambient pressure (non-superconductivity) and 2.6 GPa (superconductivity, but at the normal state), as well as the smooth and similar change of resistivity with pressure measured at 7 K and 300 K in zero field, suggests that there may be no structure transition occurred below 2.6 GPa, and superconductivity observed here may emerge in the same phase with Dirac fermions. Our findings imply that BaMnBi2 may provide another platform for studying SC mechanism in the system with Dirac fermions.

  11. Pressure Induced Enhancement of Superconductivity in LaRu2P2

    NASA Astrophysics Data System (ADS)

    Li, Baoxuan; Lu, Pengchao; Liu, Jianzhong; Sun, Jian; Li, Sheng; Zhu, Xiyu; Wen, Hai-Hu

    2016-04-01

    To explore new superconductors beyond the copper-based and iron-based systems is very important. The Ru element locates just below the Fe in the periodic table and behaves like the Fe in many ways. One of the common thread to induce high temperature superconductivity is to introduce moderate correlation into the system. In this paper, we report the significant enhancement of superconducting transition temperature from 3.8 K to 5.8 K by using a pressure only of 1.74 ± 0.05 GPa in LaRu2P2 which has an iso-structure of the iron-based 122 superconductors. The ab-initio calculation shows that the superconductivity in LaRu2P2 at ambient pressure can be explained by the McMillan’s theory with strong electron-phonon coupling. However, it is difficult to interpret the enhancement of Tc versus pressure within this picture. Detailed analysis of the pressure induced evolution of resistivity and upper critical field Hc2(T) reveals that the increase of Tc with pressure may be accompanied by the involvement of extra electron-boson interaction. This suggests that the Ru-based system has some commonality as the Fe-based superconductors.

  12. Ab initio molecular dynamics simulation of pressure-induced phase transformation in BeO

    SciTech Connect

    Xiao, Haiyan; Duan, G; Zu, X T; Weber, William J

    2011-01-01

    Ab initio molecular dynamics (MD) method has been used to study high pressure-induced phase transformation in BeO based on the local density approximation (LDA) and the generalized gradient approximation (GGA). Both methods show that the wurtzite (WZ) and zinc blende (ZB) BeO transforms to the rocksalt (RS) structure smoothly at high pressure. The transition pressures obtained from the LDA method are about 40 GPa larger than the GGA result for both WZ {yields} RS and ZB {yields} RS phase transformations, and the phase transformation mechanisms revealed by the LDA and GGA methods are different. For WZ {yields} RS phase transformations both mechanisms obtained from the LDA and GGA methods are not comparable to the previous ab initio MD simulations of WZ BeO at 700 GPa based on the GGA method. It is suggested that the phase transformation mechanisms of BeO revealed by the ab initio MD simulations are affected remarkably by the exchange-correlation functional employed and the way of applying pressure.

  13. Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization

    NASA Astrophysics Data System (ADS)

    Salim, Michael A.; Willow, Soohaeng Yoo; Hirata, So

    2016-05-01

    Ice Ih displays several anomalous thermodynamic properties such as thermal contraction at low temperatures, an anomalous volume isotope effect (VIE) rendering the volume of D2O ice greater than that of H2O ice, and a pressure-induced transition to the high-density amorphous (HDA) phase. Furthermore, the anomalous VIE increases with temperature, despite its quantum-mechanical origin. Here, embedded-fragment ab initio second-order many-body perturbation (MP2) theory in the quasiharmonic approximation (QHA) is applied to the Gibbs energy of an infinite, proton-disordered crystal of ice Ih at wide ranges of temperatures and pressures. The quantum effect of nuclei moving in anharmonic potentials is taken into account from first principles without any empirical or nonsystematic approximation to either the electronic or vibrational Hamiltonian. MP2 predicts quantitatively correctly the thermal contraction at low temperatures, which is confirmed to originate from the volume-contracting hydrogen-bond bending modes (acoustic phonons). It qualitatively reproduces (but underestimates) the thermal expansion at higher temperatures, caused by the volume-expanding hydrogen-bond stretching (and to a lesser extent librational) modes. The anomalous VIE is found to be the result of subtle cancellations among closely competing isotope effects on volume from all modes. Consequently, even ab initio MP2 with the aug-cc-pVDZ and aug-cc-pVTZ basis sets has difficulty reproducing this anomaly, yielding qualitatively varied predictions of the sign of the VIE depending on such computational details as the choice of the embedding field. However, the temperature growth of the anomalous VIE is reproduced robustly and is ascribed to the librational modes. These solid-state MP2 calculations, as well as MP2 Born-Oppenheimer molecular dynamics, find a volume collapse and a loss of symmetry and long-range order in ice Ih upon pressure loading of 2.35 GPa or higher. Concomitantly, rapid softening of

  14. Pressure-induced volume expansion of zeolites in the natrolite family.

    PubMed

    Lee, Yongjae; Vogt, Thomas; Hriljac, Joseph A; Parise, John B; Artioli, Gilberto

    2002-05-15

    Powder diffraction patterns of the zeolites natrolite (Na(16)Al(16)Si(24)O(80).16H(2)O), mesolite (Na(5.33)Ca(5.33)Al(16)Si(24)O(80).21.33H(2)O), scolecite (Ca(8)Al(16)Si(24)O(80).24H(2)O), and a gallosilicate analogue of natrolite (K(16)Ga(16)Si(24)O(80).12H(2)O), all crystallizing with a natrolite framework topology, were measured as a function of pressure up to 5.0 GPa with use of a diamond-anvil cell and a 200 microm focused monochromatic synchrotron X-ray beam. Under the hydrostatic conditions mediated by an alcohol and water mixture, all these materials showed an abrupt volume expansion (ca. 2.5% in natrolite) between 0.8 and 1.5 GPa without altering the framework topology. Rietveld refinements using the data collected on natrolite show that the anomalous swelling is due to the selective sorption of water from the pressure-transmission fluid expanding the channels along the a- and b-unit cell axes. This gives rise to a "superhydrated" phase of natrolite with an approximate formula of Na(16)Al(16)Si(24)O(80).32H(2)O, which contains hydrogen-bonded helical water nanotubes along the channels. In mesolite, which at ambient pressure is composed of ordered layers of sodium- and calcium-containing channels in a 1:2 ratio along the b-axis, this anomalous swelling is accompanied by a loss of the superlattice reflections (b(mesolite) = 3b(natrolite)). This suggests a pressure-induced order-disorder transition involving the motions of sodium and calcium cations either through cross-channel diffusion or within the respective channels. The powder diffraction data of scolecite, a monoclinic analogue of natrolite where all sodium cations are substituted by calcium and water molecules, reveal a reversible pressure-induced partial amorphization under hydrostatic conditions. Unlike the 2-dimensional swelling observed in natrolite and mesolite, the volume expansion of the potassium gallosilicate natrolite is 3-dimensional and includes the lengthening of the channel axis. In

  15. Displacement of Ta-O bonds near polymorphic phase transition in Li-, Ta-, and Sb-modified (K, Na)NbO3 ceramics

    NASA Astrophysics Data System (ADS)

    Huan, Yu; Wang, Xiaohui; Li, Longtu

    2014-06-01

    Excellent piezoelectric properties can be obtained near the polymorphic phase transition (PPT) region in (K, Na)NbO3 based piezoceramics. The enhanced piezoelectric properties resulted from the 18-fold spontaneous polarization directions caused by the coexistence of orthorhombic and tetragonal phases. In this study, the various polarization directions derived from frequently changing Ta-O bonds in Li-, Ta-, and Sb-modified (K, Na)NbO3 ceramic were directly observed by extended X-ray absorption fine structure. More than three peaks were observed and represented the nearest neighbor Ta-O bonds because of the coexistence of tetragonal and orthorhombic phases as well as Ta displacements along the [001]c and [110]c directions. Hence, the domains rotated easily and responded actively to an external electric or force field. Large Pr and optimized piezoelectric properties were obtained near the PPT region.

  16. A Widespread Chromosomal Inversion Polymorphism Contributes to a Major Life-History Transition, Local Adaptation, and Reproductive Isolation

    PubMed Central

    Lowry, David B.; Willis, John H.

    2010-01-01

    The role of chromosomal inversions in adaptation and speciation is controversial. Historically, inversions were thought to contribute to these processes either by directly causing hybrid sterility or by facilitating the maintenance of co-adapted gene complexes. Because inversions suppress recombination when heterozygous, a recently proposed local adaptation mechanism predicts that they will spread if they capture alleles at multiple loci involved in divergent adaptation to contrasting environments. Many empirical studies have found inversion polymorphisms linked to putatively adaptive phenotypes or distributed along environmental clines. However, direct involvement of an inversion in local adaptation and consequent ecological reproductive isolation has not to our knowledge been demonstrated in nature. In this study, we discovered that a chromosomal inversion polymorphism is geographically widespread, and we test the extent to which it contributes to adaptation and reproductive isolation under natural field conditions. Replicated crosses between the prezygotically reproductively isolated annual and perennial ecotypes of the yellow monkeyflower, Mimulus guttatus, revealed that alternative chromosomal inversion arrangements are associated with life-history divergence over thousands of kilometers across North America. The inversion polymorphism affected adaptive flowering time divergence and other morphological traits in all replicated crosses between four pairs of annual and perennial populations. To determine if the inversion contributes to adaptation and reproductive isolation in natural populations, we conducted a novel reciprocal transplant experiment involving outbred lines, where alternative arrangements of the inversion were reciprocally introgressed into the genetic backgrounds of each ecotype. Our results demonstrate for the first time in nature the contribution of an inversion to adaptation, an annual/perennial life-history shift, and multiple reproductive

  17. A widespread chromosomal inversion polymorphism contributes to a major life-history transition, local adaptation, and reproductive isolation.

    PubMed

    Lowry, David B; Willis, John H

    2010-09-28

    The role of chromosomal inversions in adaptation and speciation is controversial. Historically, inversions were thought to contribute to these processes either by directly causing hybrid sterility or by facilitating the maintenance of co-adapted gene complexes. Because inversions suppress recombination when heterozygous, a recently proposed local adaptation mechanism predicts that they will spread if they capture alleles at multiple loci involved in divergent adaptation to contrasting environments. Many empirical studies have found inversion polymorphisms linked to putatively adaptive phenotypes or distributed along environmental clines. However, direct involvement of an inversion in local adaptation and consequent ecological reproductive isolation has not to our knowledge been demonstrated in nature. In this study, we discovered that a chromosomal inversion polymorphism is geographically widespread, and we test the extent to which it contributes to adaptation and reproductive isolation under natural field conditions. Replicated crosses between the prezygotically reproductively isolated annual and perennial ecotypes of the yellow monkeyflower, Mimulus guttatus, revealed that alternative chromosomal inversion arrangements are associated with life-history divergence over thousands of kilometers across North America. The inversion polymorphism affected adaptive flowering time divergence and other morphological traits in all replicated crosses between four pairs of annual and perennial populations. To determine if the inversion contributes to adaptation and reproductive isolation in natural populations, we conducted a novel reciprocal transplant experiment involving outbred lines, where alternative arrangements of the inversion were reciprocally introgressed into the genetic backgrounds of each ecotype. Our results demonstrate for the first time in nature the contribution of an inversion to adaptation, an annual/perennial life-history shift, and multiple reproductive

  18. Saturated fatty acids and fatty acid esters promote the polymorphic transition of clarithromycin metastable form I crystal.

    PubMed

    Watanabe, Miteki; Mizoguchi, Midori; Aoki, Hajime; Iwao, Yasunori; Noguchi, Shuji; Itai, Shigeru

    2016-10-15

    The phase transition of active pharmaceutical ingredients should be taken into account during manufacturing, processing- and storage, because different crystal forms lead to different physical properties of formulations. The phase transition of clarithromycin (CAM) metastable form I to stable form II was investigated on heating with additives such as fatty acids or fatty acid esters. Differential scanning calorimetry analyses revealed that when form I was heated with additives, the phase transition temperature of form I decreased close to the melting points of the additives. Powder X-ray diffraction analyses indicated the tentative presence of a non-crystalline component during the transition of form I to form II on heating with additives. These observations implied that CAM form I dissolved in the melted additives on heating and the dissolved CAM crystallized to form II. Reduction of transition temperatures in the presence of additives were also observed for the crystals of nifedipine form B and carbamazepine form III. These results suggested that the phenomena can be widely applicable for simultaneous crystalline phase transition and granulation using binder additives. Copyright © 2016 Elsevier B.V. All rights reserved.

  19. Pressure-induced unusual metallic state in EuNiO3

    NASA Astrophysics Data System (ADS)

    Kobayashi, Hisao; Ikeda, Shugo; Yoda, Yoshitaka; Hirao, Naohisa; Ohishi, Yasuo; Alonso, J. A.; Martinez-Lope, M. J.; Lengsdorf, R.; Khomskii, D. I.; Abd-Elmeguid, M. M.

    2015-05-01

    The perovskite antiferromagnetic (TN˜220 K ) insulator EuNiO3 undergoes at ambient pressure a metal-to-insulator transition at TMI=460 K which is associated with a simultaneous orthorhombic-to-monoclinic distortion, leading to charge disproportionation. We have investigated the change of the structural and magnetic properties of EuNiO3 with pressure (up to ˜20 GPa ) across its quantum critical point (QCP) using low-temperature synchrotron angle-resolved x-ray diffraction and 151Eu nuclear forward scattering of synchrotron radiation, respectively. With increasing pressure, we find that after a small increase of TN (p ≤2 GPa ) and the induced magnetic hyperfine field Bhf at the 151Eu nucleus (p ≤9.7 GPa ), both TN and Bhf are strongly reduced and finally disappear at pc≅10.5 GPa , indicating a magnetic QCP at pc. The analysis of the structural parameters up to 10.5 GPa reveals no change of the lattice symmetry within the experimental resolution. Since the pressure-induced insulator-to-metal transition occurs at pIM≅6 GPa , this result implies the existence of an antiferromagnetic metallic state between 6 and 10.5 GPa. We further show from the analysis of the reported high-pressure electrical resistance data on EuNiO3 at low temperatures that in the vicinity of the QCP the system behaves as non-Fermi-liquid, with the resistance changing as Tn, with n =1.6 , whereas it becomes a normal Fermi liquid, n =2 , for pressures above ˜15 GPa . On the basis of the obtained data, a magnetic phase diagram in the (p , T ) space is suggested.

  20. Pressure-induced collapsed-tetragonal phase in SrCo2As2

    DOE PAGES

    Jayasekara, W. T.; Kaluarachchi, U. S.; Ueland, B. G.; ...

    2015-12-08

    We present high-energy x-ray diffraction data under applied pressures up to p = 29GPa, neutron diffraction measurements up to p = 1.1GPa, and electrical resistance measurements up to p = 5.9GPa, on SrCo2As2. Our x-ray diffraction data demonstrate that there is a first-order transition between the tetragonal (T) and collapsed-tetragonal (cT) phases, with an onset above approximately 6 GPa at T = 7K. The pressure for the onset of the cT phase and the range of coexistence between the T and cT phases appears to be nearly temperature independent. The compressibility along the a axis is the same for themore » T and cT phases, whereas, along the c axis, the cT phase is significantly stiffer, which may be due to the formation of an As-As bond in the cT phase. Our resistivity measurements found no evidence of superconductivity in SrCo2As2 for p ≤ 5.9 GPa and T ≥ 1.8 K. The resistivity data also show signatures consistent with a pressure-induced phase transition for p ≳ 5.5 GPa. Single-crystal neutron diffraction measurements performed up to 1.1 GPa in the T phase found no evidence of stripe-type or A-type antiferromagnetic ordering down to 10 K. Spin-polarized total-energy calculations demonstrate that the cT phase is the stable phase at high pressure with a ca ratio of 2.54. As a result, these calculations indicate that the cT phase of SrCo2As2 should manifest either A-type antiferromagnetic or ferromagnetic order.« less

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

    NASA Astrophysics Data System (ADS)

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

    2014-07-01

    We have investigated the electronic states of single-crystal CaFe2As2 under hydrostatic pressure using 57Fe Mössbauer spectroscopy and magnetization measurements. The center shift and the quadrupole splitting were refined from observed 57Fe 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 CaFe2As2 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 CaFe2As2 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 CaFe2As2 with the tetragonal structure is relevant to the appearance of the pressure-induced superconductivity in AFe2As2.

  2. Pressure-induced structural transformation of CaC2

    NASA Astrophysics Data System (ADS)

    Wang, Lu; Huang, Xiaoli; Li, Da; Huang, Yanping; Bao, Kuo; Li, Fangfei; Wu, Gang; Liu, Bingbing; Cui, Tian

    2016-05-01

    The high pressure structural changes of calcium carbide CaC2 have been investigated with Raman spectroscopy and synchrotron X-ray diffraction (XRD) techniques in a diamond anvil cell at room temperature. At ambient conditions, two forms of CaC2 co-exist. Above 4.9 GPa, monoclinic CaC2-ii diminished indicating the structural phase transition from CaC2-ii to CaC2-i. At about 7.0 GPa, both XRD patterns and Raman spectra confirmed that CaC2-i transforms into a metallic Cmcm structure which contains polymeric carbon chains. Along with the phase transition, the isolated C2 dumbbells are polymerized into zigzag chains resulting in a large volume collapse with 22.4%. Above 30.0 GPa, the XRD patterns of CaC2 become featureless and remain featureless upon decompression, suggesting an irreversible amorphization of CaC2.

  3. Pressure-induced structural transformation of CaC2.

    PubMed

    Wang, Lu; Huang, Xiaoli; Li, Da; Huang, Yanping; Bao, Kuo; Li, Fangfei; Wu, Gang; Liu, Bingbing; Cui, Tian

    2016-05-21

    The high pressure structural changes of calcium carbide CaC2 have been investigated with Raman spectroscopy and synchrotron X-ray diffraction (XRD) techniques in a diamond anvil cell at room temperature. At ambient conditions, two forms of CaC2 co-exist. Above 4.9 GPa, monoclinic CaC2-ii diminished indicating the structural phase transition from CaC2-ii to CaC2-i. At about 7.0 GPa, both XRD patterns and Raman spectra confirmed that CaC2-i transforms into a metallic Cmcm structure which contains polymeric carbon chains. Along with the phase transition, the isolated C2 dumbbells are polymerized into zigzag chains resulting in a large volume collapse with 22.4%. Above 30.0 GPa, the XRD patterns of CaC2 become featureless and remain featureless upon decompression, suggesting an irreversible amorphization of CaC2.

  4. Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

    SciTech Connect

    Yedukondalu, N.; Vaitheeswaran, G.

    2014-06-14

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (R3{sup ¯}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to be the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and R3{sup ¯} phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.

  5. Pressure-induced superconductivity in Bi single crystals

    NASA Astrophysics Data System (ADS)

    Li, Yufeng; Wang, Enyu; Zhu, Xiyu; Wen, Hai-Hu

    2017-01-01

    Measurements on resistivity and magnetic susceptibility have been carried out for Bi single crystals under pressures up to 10.5 GPa. The temperature dependent resistivity shows a semimetallic behavior at ambient and low pressures (below about 1.6 GPa). This is followed by an upturn of resistivity in the low temperature region when the pressure is increased, which is explained as a semiconductor behavior. This feature gradually gets enhanced up to a pressure of about 2.52 GPa. Then a nonmonotonic temperature dependent resistivity appears upon further increasing pressure, which is accompanied by a strong suppression to the low temperature resistivity upturn. Simultaneously, a superconducting transition occurs at about 3.92 K under a pressure of about 2.63 GPa. With further increasing pressure, a second superconducting transition emerges at about 7 K under about 2.8 GPa. For these two superconducting states, the superconductivity induced magnetic screening volumes are quite large. As the pressure further increases to 8.1 GPa, we observe the third superconducting transition at about 8.2 K. The resistivity measurements under magnetic field allow us to determine the upper critical fields μ0Hc 2 of the superconducting phases. The upper critical field for the phase with Tc=3.92 K is extremely low. Based on the Werthamer-Helfand-Hohenberg (WHH) theory, the estimated value of μ0Hc 2 for this phase is about 0.103 T, while the upper critical field for the phase with Tc=7 K is very high with a value of about 4.56 T. Finally, we present a pressure dependent phase diagram of Bi single crystals. Our results reveal the interesting and rich physics in bismuth single crystals under high pressure.

  6. Hydrostatic pressure induced localization effects in InSb

    NASA Astrophysics Data System (ADS)

    Kadri, A.; Zitouni, K.; Aulombard, R. L.

    1986-05-01

    Magnetoresistance and Hall coefficient measurements were made as a function of free carrier concentration, pressure, temperature and magnetic field in samples of n-InSb with initial n in the range 2.1 × 10 13-1.4 × 10 14 cm -3. The free carrier concentrations could be controlled down to n « 10 11cm-3 both by using the metastable properties of the lattice coupled defects and by keeping the pressure at low temperatures. The results show clear evidence for the interplay between the correlation and the localization effects at the metal-insulator transition.

  7. Pressure-induced superconductivity in beta- Na (0.33) V(2)O(5) beyond charge ordering.

    PubMed

    Yamauchi, T; Ueda, Y; Môri, N

    2002-07-29

    We report the discovery of a new superconducting phase in highly correlated 3d electron systems. The compound is beta-vanadium bronze, beta- Na0.33V 2O5, in which the charge-ordered phase collapses under hydrostatic high pressure and a pressure-induced superconducting phase appears around T(S C)=8 K, P=8 GPa. This report presents the first observation not only of superconductivity in vanadium oxides but also of a phase transition from charge ordered to superconducting on a pressure-temperature (P- T) plane. The phase diagrams seem to have universal aspects across the classes of materials. This indicates a profound physics of superconductivity in highly correlated electron systems.

  8. Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets

    SciTech Connect

    Wang, Yonggang; Zhu, Jinlong; Yang, Wenge; Wen, Ting; Pravica, Michael; Liu, Zhenxian; Hou, Mingqiang; Fei, Yingwei; Kang, Lei; Lin, Zheshuai; Jin, Changqing; Zhao, Yusheng

    2016-07-18

    Pressure-induced amorphization (PIA) and thermal-driven recrystallization have been observed in many crystalline materials. However, controllable switching between PIA and a metastable phase has not been described yet, due to the challenge to establish feasible switching methods to control the pressure and temperature precisely. Here, we demonstrate a reversible switching between PIA and thermally-driven recrystallization of VO2(B) nanosheets. Comprehensive in situ experiments are performed to establish the precise conditions of the reversible phase transformations, which are normally hindered but occur with stimuli beyond the energy barrier. Spectral evidence and theoretical calculations reveal the pressure–structure relationship and the role of flexible VOx polyhedra in the structural switching process. Anomalous resistivity evolution and the participation of spin in the reversible phase transition are observed for the first time. Our findings have significant implications for the design of phase switching devices and the exploration of hidden amorphous materials.

  9. Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets.

    PubMed

    Wang, Yonggang; Zhu, Jinlong; Yang, Wenge; Wen, Ting; Pravica, Michael; Liu, Zhenxian; Hou, Mingqiang; Fei, Yingwei; Kang, Lei; Lin, Zheshuai; Jin, Changqing; Zhao, Yusheng

    2016-07-18

    Pressure-induced amorphization (PIA) and thermal-driven recrystallization have been observed in many crystalline materials. However, controllable switching between PIA and a metastable phase has not been described yet, due to the challenge to establish feasible switching methods to control the pressure and temperature precisely. Here, we demonstrate a reversible switching between PIA and thermally-driven recrystallization of VO2(B) nanosheets. Comprehensive in situ experiments are performed to establish the precise conditions of the reversible phase transformations, which are normally hindered but occur with stimuli beyond the energy barrier. Spectral evidence and theoretical calculations reveal the pressure-structure relationship and the role of flexible VOx polyhedra in the structural switching process. Anomalous resistivity evolution and the participation of spin in the reversible phase transition are observed for the first time. Our findings have significant implications for the design of phase switching devices and the exploration of hidden amorphous materials.

  10. Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets

    DOE PAGES

    Wang, Yonggang; Zhu, Jinlong; Yang, Wenge; ...

    2016-07-18

    Pressure-induced amorphization (PIA) and thermal-driven recrystallization have been observed in many crystalline materials. However, controllable switching between PIA and a metastable phase has not been described yet, due to the challenge to establish feasible switching methods to control the pressure and temperature precisely. Here, we demonstrate a reversible switching between PIA and thermally-driven recrystallization of VO2(B) nanosheets. Comprehensive in situ experiments are performed to establish the precise conditions of the reversible phase transformations, which are normally hindered but occur with stimuli beyond the energy barrier. Spectral evidence and theoretical calculations reveal the pressure–structure relationship and the role of flexible VOxmore » polyhedra in the structural switching process. Anomalous resistivity evolution and the participation of spin in the reversible phase transition are observed for the first time. Our findings have significant implications for the design of phase switching devices and the exploration of hidden amorphous materials.« less

  11. Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets

    PubMed Central

    Wang, Yonggang; Zhu, Jinlong; Yang, Wenge; Wen, Ting; Pravica, Michael; Liu, Zhenxian; Hou, Mingqiang; Fei, Yingwei; Kang, Lei; Lin, Zheshuai; Jin, Changqing; Zhao, Yusheng

    2016-01-01

    Pressure-induced amorphization (PIA) and thermal-driven recrystallization have been observed in many crystalline materials. However, controllable switching between PIA and a metastable phase has not been described yet, due to the challenge to establish feasible switching methods to control the pressure and temperature precisely. Here, we demonstrate a reversible switching between PIA and thermally-driven recrystallization of VO2(B) nanosheets. Comprehensive in situ experiments are performed to establish the precise conditions of the reversible phase transformations, which are normally hindered but occur with stimuli beyond the energy barrier. Spectral evidence and theoretical calculations reveal the pressure–structure relationship and the role of flexible VOx polyhedra in the structural switching process. Anomalous resistivity evolution and the participation of spin in the reversible phase transition are observed for the first time. Our findings have significant implications for the design of phase switching devices and the exploration of hidden amorphous materials. PMID:27426219

  12. Pressure-induced densification in GeO2 glass: A transmission x-ray microscopy study

    NASA Astrophysics Data System (ADS)

    Lin, Yu; Zeng, Qiaoshi; Yang, Wenge; Mao, Wendy L.

    2013-12-01

    Nanoscale transmission x-ray microscopy measurements have been performed to determine the effect of pressure (P) on the volume (V) change in GeO2 glass up to 38.5 GPa. The P-V data show a continuous increase upon compression, indicating that the density-driven structural transformation is a gradual process. Over the pressure range studied, a transition is observed at approximately 10-13 GPa, where the material displays distinct compression behaviors. The pressure-induced densification that involves the coordination number change has been discussed. Using this newly developed high-pressure imaging technique with tens of nanometer resolution, we have provided a direct and unequivocal way for measuring density of amorphous materials to much higher pressures with accuracy rivaling x-ray diffraction of crystalline solids.

  13. High-pressure induced modifications in the hybridization gap of the intermediate-valence compound SmB6

    NASA Astrophysics Data System (ADS)

    Nishiyama, K.; Mito, T.; Pristáš, G.; Koyama, T.; Ueda, K.; Kohara, T.; Gabáni, S.; Flachbart, K.; Fukazawa, H.; Kohori, Y.; Takeshita, N.; Shitsevalova, N.; Ikeda, H.

    2016-03-01

    We have carried out the measurements of high-pressure 11B -nuclear magnetic resonance on the intermediate-valence compound SmB6 to investigate the effects of pressure on Sm 4 f states and the quasiparticle band. From the measurements of spin-lattice relaxation time, just below the critical pressure Pc of nonmagnetic-magnetic phase transition, we find that quasiparticle bandwidth clearly decreases with pressure, while the insulating gap is almost constant or slightly increases. The latter is consistent with the result of a band-structure calculation. These pressure induced modifications in the band structure indicate the enhancement of the density of states of the quasiparticles when approaching Pc. The pressure dependence of the Sm 4 f states and the origin of the insulating gap are well explained in terms of exchange interactions between conduction and 4 f electrons.

  14. Pressure-induced antiferromagnetism in an ambient pressure layered organic superconductor beta-(BDA-TTP)2SbF6

    NASA Astrophysics Data System (ADS)

    Sushko, Yuri; Naumenko, Oleg; Mizutani, T.; Ishida, K.; Tokumoto, M.; Yamada, J.

    2003-03-01

    The static magnetic susceptibility of a recently discovered organic superconductor with the new donor molecule (BDA-TTP) has been studied as a function of hydrostatic pressure P and magnetic field B. Nonmonotonic pressure dependence of superconducting critical temperature Tc was observed with a wide plateau in a pressure range up to ˜ 2 kbar (Tc = 6.7K) and rapid drop of Tc at higher pressures. The susceptibility measured in the presence of slightly enhanced applied fields of about 1kG reveal that rapid suppression of Tc at high pressures is accompanied (caused?) by an occurrence of a pronounced peak in the temperature dependence of susceptibility, a clear Neel-temperature-like feature. Although a pressure-induced antiferromagnetic insulator to superconductor transition is rather typical phenomenon for the low-dimensional organic conductors, the exactly opposite effect of pressure exhibited by beta-(BDA-TTP)2SbF6 appears to be quite unique and intriguing property.

  15. Effect of disorder on the pressure-induced superconducting state of CeAu 2Si 2

    NASA Astrophysics Data System (ADS)

    Ren, Z.; Giriat, G.; Scheerer, G. W.; Lapertot, G.; Jaccard, D.

    2015-03-01

    CeAu2Si2 is a newly discovered pressure-induced heavy fermion superconductor, which shows very unusual interplay between superconductivity and magnetism under pressure. Here we compare the results of high-pressure measurements on single-crystalline CeAu2Si2 samples with different levels of disorder. It is found that while the magnetic properties are essentially sample independent, superconductivity is rapidly suppressed when the residual resistivity of the sample increases. We show that the depression of bulk Tc can be well understood in terms of pair breaking by nonmagnetic disorder, which strongly suggests an unconventional pairing state in pressurized CeAu2Si2 . Furthermore, increasing the level of disorder leads to the emergence of another phase transition at T* within the magnetic phase, which might be in competition with superconductivity.

  16. Pressure-induced amorphization of charge ordered spinel AlV{sub 2}O{sub 4} at low temperature

    SciTech Connect

    Malavi, Pallavi S. Karmakar, S. Sharma, S. M.; Maurizio, P.

    2014-04-24

    Structural properties of charge ordered spinel AlV{sub 2}O{sub 4} have been investigated under high pressure at low temperature (80K) by synchrotron based x-ray diffraction measurements. It is observed that upon increasing pressure the structure becomes progressively disordered due to the distortion of the AlO{sub 4} tetrahedral unit and undergoes amorphization above ∼12 GPa. While releasing pressure, the rhombohedral phase is only partially recovered at a much lower pressure (below 5 GPa). Within the stability of the rhombohedral phase, the distortion in the vanadium heptamer increases monotonically with pressure, suggesting enhanced charge ordering. This result is in sharp contrast with the recent observation of pressure-induced frustration in the charge ordered state leading to structural transition to the cubic phase at room temperature [JPCM 25, 292201, 2013].

  17. Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets

    NASA Astrophysics Data System (ADS)

    Wang, Yonggang; Zhu, Jinlong; Yang, Wenge; Wen, Ting; Pravica, Michael; Liu, Zhenxian; Hou, Mingqiang; Fei, Yingwei; Kang, Lei; Lin, Zheshuai; Jin, Changqing; Zhao, Yusheng

    2016-07-01

    Pressure-induced amorphization (PIA) and thermal-driven recrystallization have been observed in many crystalline materials. However, controllable switching between PIA and a metastable phase has not been described yet, due to the challenge to establish feasible switching methods to control the pressure and temperature precisely. Here, we demonstrate a reversible switching between PIA and thermally-driven recrystallization of VO2(B) nanosheets. Comprehensive in situ experiments are performed to establish the precise conditions of the reversible phase transformations, which are normally hindered but occur with stimuli beyond the energy barrier. Spectral evidence and theoretical calculations reveal the pressure-structure relationship and the role of flexible VOx polyhedra in the structural switching process. Anomalous resistivity evolution and the participation of spin in the reversible phase transition are observed for the first time. Our findings have significant implications for the design of phase switching devices and the exploration of hidden amorphous materials.

  18. Pressure-induced metathesis reaction to sequester Cs.

    PubMed

    Im, Junhyuck; Seoung, Donghoon; Lee, Seung Yeop; Blom, Douglas A; Vogt, Thomas; Kao, Chi-Chang; Lee, Yongjae

    2015-01-06

    We report here a pressure-driven metathesis reaction where Ag-exchanged natrolite (Ag16Al16Si24O80·16H2O, Ag-NAT) is pressurized in an aqueous CsI solution, resulting in the exchange of Ag(+) by Cs(+) in the natrolite framework forming Cs16Al16Si24O80·16H2O (Cs-NAT-I) and, above 0.5 GPa, its high-pressure polymorph (Cs-NAT-II). During the initial cation exchange, the precipitation of AgI occurs. Additional pressure and heat at 2 GPa and 160 °C transforms Cs-NAT-II to a pollucite-related, highly dense, and water-free triclinic phase with nominal composition CsAlSi2O6. At ambient temperature after pressure release, the Cs remains sequestered in a now monoclinic pollucite phase at close to 40 wt % and a favorably low Cs leaching rate under back-exchange conditions. This process thus efficiently combines the pressure-driven separation of Cs and I at ambient temperature with the subsequent sequestration of Cs under moderate pressures and temperatures in its preferred waste form suitable for long-term storage at ambient conditions. The zeolite pollucite CsAlSi2O6·H2O has been identified as a potential host material for nuclear waste remediation of anthropogenic (137)Cs due to its chemical and thermal stability, low leaching rate, and the large amount of Cs it can contain. The new water-free pollucite phase we characterize during our process will not display radiolysis of water during longterm storage while maintaining the Cs content and low leaching rate.

  19. First Principle Calculations of the Electronic Structure, Phase Transition and Properties of ZrSiO4 Polymorphs

    SciTech Connect

    Du, Jincheng; Devanathan, Ram; Corrales, L Rene; Weber, William J

    2012-01-01

    First principle periodic density functional theory (DFT) calculations have been performed to understand the electronic structure, chemical bonding, phase transition, and physical properties of the zircon (in the chemical composition of ZrSiO4) and its high pressure phase reidite. Temperature effect on phase transition and thermal-mechanical properties such as heat capacity and bulk modulus have been studied by combining the equation of states obtained from DFT calculations with the quasi-harmonic Debye model to take into account the entropy contribution to free energy. Local density approximation (LDA) and generalized gradient approximation (GGA) DFT functionals have been systematically compared in predicting the structure and property of this material. It is found that the LDA functional provides a better description of the equilibrium structure and bulk modulus, while GGA predicts a transition pressure closer to experimental values. Both functionals correctly predict the relative stability of the two phases, with GGA giving slightly larger energy differences. The calculated band structures show that both zircon and reidite have indirect bandgaps and the reidite phase has a narrower bandgap than the zircon phase. The atomic charges determined using the Bader method show that bonding in reidite has a stronger covalent character.

  20. First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs

    SciTech Connect

    Du, Jincheng; Devanathan, Ramaswami; Corrales, Louis R.; Weber, William J.

    2012-05-01

    First-principles periodic density functional theory (DFT) calculations have been performed to understand the electronic structure, chemical bonding, phase transition, and physical properties of the mineral zircon (in the chemical composition of ZrSiO4) and its high pressure phase reidite. Temperature effect on phase transition and thermal–mechanical properties such as heat capacity and bulk modulus have been studied by combining the equation of states obtained from DFT calculations with the quasi-harmonic Debye model to take into account the entropy contribution to free energy. Local density approximation (LDA) and generalized gradient approximation (GGA) DFT functionals have been systematically compared in predicting the structure and property of this material. It is found that the LDA functional provides a better description of the equilibrium structure and bulk modulus, while GGA predicts a transition pressure closer to experimental values. Both functionals correctly predict the relative stability of the two phases, with GGA giving slightly larger energy differences. The calculated band structures show that both zircon and reidite have indirect bandgaps and the reidite phase has a narrower bandgap than the zircon phase. The electronic density of states and atomic charges analyses show that bonding in the high-pressure reidite phase has a stronger covalent character.

  1. Phase transition and vapochromism in molecular assemblies of a polymorphic zinc(II) Schiff-base complex.

    PubMed

    Oliveri, Ivan Pietro; Malandrino, Graziella; Di Bella, Santo

    2014-09-15

    This paper reports for the first time the irreversible thermally induced phase transition, accompanied by color change, and the vapochromic behavior of an amphiphilic, Lewis acidic Zn(II) Schiff-base complex, through detailed X-ray diffraction, thermogravimetric analysis and differential scanning calorimetry, and optical absorption studies. The unprecedented irreversible phase transition for such kind of complexes is associated with a thermal, lamellar-to-hexagonal columnar structural transition, which involves a different arrangement of each molecular unit within the assembled structure, H- and J-type aggregates, respectively, responsible for the thermochromic behavior. The vapochromism, investigated either in powder samples or in thermally annealed cast films, is related to the formation of 1:1 adducts upon exposure to vapors of strong Lewis bases and implies dramatic optical absorption variations and naked-eye observation of the change in color from red-brown to red. The chemisorption process is fast, completely reversible, reproducible, and selective for amines. The reversible switching of the chemisorption-desorption process in cast films is demonstrated by successive cycles, amine exposure and subsequent heating, by monitoring the substantial optical absorption changes in the visible region. Vapochromism of this material can potentially be used to detect vapors of volatile amines.

  2. Pressure induced ionic-superionic transition in silver iodide at ambient temperature.

    PubMed

    Han, Y H; Wang, H B; Troyan, I A; Gao, C X; Eremets, M I

    2014-01-28

    Silver iodide (AgI-V) is an archetypical ionic compound for studying the formation mechanism of a superionic state. Previous studies have proven that superionic AgI with high ionic conductivity greater than 0.1 Ω(-1)cm(-1) could only be obtained at high temperatures. We show in this paper that high pressure could also induce the superionic state in AgI even at ambient temperature. Using electrochemical impedance spectroscopy, we investigated Ag(+) ions diffusing in rock-salt structured AgI-III and KOH-type AgI-V under high pressures and directly observed the superionic state in AgI-V. The diffusion coefficient of AgI-V is ∼3.4 × 10(-4)-8.6 × 10(-4) cm(2)/s in the investigated pressure range of 12-17 GPa, comparable with those of superionic α-AgI and AgI-III'. By analyzing the half infinite length Warburg diffusion process, two parameters α and β, which closely relate to the disordered state of Ag(+) ions, have been determined and it was suggested that Ag(+) ions in AgI-V become disordered. The ionic conductivity of AgI-V is three orders of magnitude higher than that of AgI-III, and has reached around 0.1 Ω(-1)cm(-1). Evidence for all three, the diffusion coefficient, α and β, and conductivity have proven that AgI-V is a superionic conductor at ambient temperature.

  3. Pressure induced ionic-superionic transition in silver iodide at ambient temperature

    NASA Astrophysics Data System (ADS)

    Han, Y. H.; Wang, H. B.; Troyan, I. A.; Gao, C. X.; Eremets, M. I.

    2014-01-01

    Silver iodide (AgI-V) is an archetypical ionic compound for studying the formation mechanism of a superionic state. Previous studies have proven that superionic AgI with high ionic conductivity greater than 0.1 Ω-1cm-1 could only be obtained at high temperatures. We show in this paper that high pressure could also induce the superionic state in AgI even at ambient temperature. Using electrochemical impedance spectroscopy, we investigated Ag+ ions diffusing in rock-salt structured AgI-III and KOH-type AgI-V under high pressures and directly observed the superionic state in AgI-V. The diffusion coefficient of AgI-V is ˜3.4 × 10-4-8.6 × 10-4 cm2/s in the investigated pressure range of 12-17 GPa, comparable with those of superionic α-AgI and AgI-III'. By analyzing the half infinite length Warburg diffusion process, two parameters α and β, which closely relate to the disordered state of Ag+ ions, have been determined and it was suggested that Ag+ ions in AgI-V become disordered. The ionic conductivity of AgI-V is three orders of magnitude higher than that of AgI-III, and has reached around 0.1 Ω-1cm-1. Evidence for all three, the diffusion coefficient, α and β, and conductivity have proven that AgI-V is a superionic conductor at ambient temperature.

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

    SciTech Connect

    Zhang, F.X.; Lang, M.; Tracy, C.; Ewing, R.C.; Gregg, D.J.; Lumpkin, G.R.

    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.

  5. Pressure-induced structural transitions and metallization in Ag2Te

    NASA Astrophysics Data System (ADS)

    Zhao, Zhao; Wang, Shibing; Zhang, Haijun; Mao, Wendy L.

    2013-07-01

    High-pressure in situ synchrotron x-ray diffraction experiments were performed on Ag2Te up to 42.6 GPa at room temperature, and four phases were identified. Phase I (β-Ag2Te) transformed into isostructural phase II at 2.4 GPa, and phase III and phase IV emerged at 2.8 and 12.8 GPa, respectively. Combined with first-principles calculations, we solved the phase II and phase III crystal structures and determined the compressional behavior of phase III. Electronic band structure calculations show that the insulating phase I with a narrow band gap first transforms into the semimetallic phase II with the perseverance of topologically nontrivial nature and then to the bulk metallic phase III. Density of states calculations indicate the contrasting transport behavior for Ag2-δTe and Ag2+δTe under compression. Our results highlight pressure's dramatic role in tuning Ag2Te's electronic band structure and its novel electrical and magnetotransport behaviors.

  6. Genetic susceptibility of methylenetetrahydrofolate reductase (MTHFR) gene C677T, A1298C, and G1793A polymorphisms with risk for bladder transitional cell carcinoma in men.

    PubMed

    Safarinejad, Mohammad Reza; Shafiei, Nayyer; Safarinejad, Shiva

    2011-12-01

    We performed a case-control study of 158 bladder transitional cell carcinoma (TCC) cases and 316 controls to investigate the association between methylenetetrahydrofolate reductase (MTHFR) C677T, A1298G, and G1793A polymorphisms and bladder cancer susceptibility by polymerase chain reaction restriction fragment length polymorphism (PCR-RLFP) technique. The controls were frequency-matched to the cases by age (± 5 years), ethnicity, and smoking status. We also measured serum levels of total homocysteine (tHcy), folate, and vitamin B12. It was found that the 1298AC (odds ratio, OR = 3.74; 95% confidence interval, CI = 2.34-5.47; P = 0.001) and 1298CC (OR = 3.46, 95% CI = 2.37-5.52; P = 0.001) genotypes of MTHFR A1298C were significantly associated with increased risk of bladder TCC. The MTHFR C677T and G1793A polymorphisms were not associated with bladder TCC. After stratification for grade and stage, we observed that the 677TT (OR = 4.47, 95% CI = 2.74-6.72; P = 0.001) and MTHFR 1298CC (OR = 4.78, 95% CI = 2.82-6.89; P = 0.001) genotypes of MTHFR were associated with increased risk of muscle-invasive bladder TCC. We also found that the MTHFR 677CT+1298AA genotypes were associated with an approximately 70% reduction in risk of bladder cancer (OR = 0.31; 95% CI = 0.15-0.68) compared to the combined referent genotype. There were 8 haplotypes and 16 haplotype genotypes based on these three variants. When we used the haplotypes and assumed that the 677T, 1298C, and 1793G alleles were risk alleles, the adjusted odds ratios increased as the number of risk alleles increased: 1.00 for 0-1 variant, 1.88 (1.4-2.7) for any two risk alleles and 2.07 (1.6-2.8) for any three risk alleles. Serum tHcy levels were significantly higher in carriers of the 677T, 1298C, and 1793G alleles compared to noncarriers (all P < 0.01). There was no significant correlation between serum levels of tHcy and folate and bladder cancer risk. Further studies in larger samples size and different

  7. Pressure-induced stiffness of Au nanoparticles to 71 GPa under quasi-hydrostatic loading.

    PubMed

    Hong, Xinguo; Duffy, Thomas S; Ehm, Lars; Weidner, Donald J

    2015-12-09

    The compressibility of nanocrystalline gold (n-Au, 20 nm) has been studied by x-ray total scattering using high-energy monochromatic x-rays in the diamond anvil cell under quasi-hydrostatic conditions up to 71 GPa. The bulk modulus, K0, of the n-Au obtained from fitting to a Vinet equation of state is ~196(3) GPa, which is about 17% higher than for the corresponding bulk materials (K0: 167 GPa). At low pressures (<7 GPa), the compression behavior of n-Au shows little difference from that of bulk Au. With increasing pressure, the compressive behavior of n-Au gradually deviates from the equation of state (EOS) of bulk gold. Analysis of the pair distribution function, peak broadening and Rietveld refinement reveals that the microstructure of n-Au is nearly a single-grain/domain at ambient conditions, but undergoes substantial pressure-induced reduction in grain size until 10 GPa. The results indicate that the nature of the internal microstructure in n-Au is associated with the observed EOS difference from bulk Au at high pressure. Full-pattern analysis confirms that significant changes in grain size, stacking faults, grain orientation and texture occur in n-Au at high pressure. We have observed direct experimental evidence of a transition in compressional mechanism for n-Au at ~20 GPa, i.e. from a deformation dominated by nucleation and motion of lattice dislocations (dislocation-mediated) to a prominent grain boundary mediated response to external pressure. The internal microstructure inside the nanoparticle (nanocrystallinity) plays a critical role for the macro-mechanical properties of nano-Au.

  8. Pressure-induced stiffness of Au nanoparticles to 71 GPa under quasi-hydrostatic loading

    SciTech Connect

    Hong, Xinguo; Duffy, Thomas S.; Ehm, Lars; Weidner, Donald J.

    2015-11-16

    The compressibility of nanocrystalline gold (n-Au, 20 nm) has been studied by x-ray total scattering using high-energy monochromatic x-rays in the diamond anvil cell under quasi-hydrostatic conditions up to 71 GPa. The bulk modulus, K 0, of the n-Au obtained from fitting to a Vinet equation of state is ~196(3) GPa, which is about 17% higher than for the corresponding bulk materials (K 0: 167 GPa). At low pressures (<7 GPa), the compression behavior of n-Au shows little difference from that of bulk Au. With increasing pressure, the compressive behavior of n-Au gradually deviates from the equation of state (EOS) of bulk gold. Analysis of the pair distribution function, peak broadening and Rietveld refinement reveals that the microstructure of n-Au is nearly a single-grain/domain at ambient conditions, but undergoes substantial pressure-induced reduction in grain size until 10 GPa. The results indicate that the nature of the internal microstructure in n-Au is associated with the observed EOS difference from bulk Au at high pressure. Full-pattern analysis confirms that significant changes in grain size, stacking faults, grain orientation and texture occur in n-Au at high pressure. We have observed direct experimental evidence of a transition in compressional mechanism for n-Au at ~20 GPa, i.e. from a deformation dominated by nucleation and motion of lattice dislocations (dislocation-mediated) to a prominent grain boundary mediated response to external pressure. In conclusion, the internal microstructure inside the nanoparticle (nanocrystallinity) plays a critical role for the macro-mechanical properties of nano-Au.

  9. Pressure-induced topological phases of KNa2Bi

    PubMed Central

    Sklyadneva, I. Yu.; Rusinov, I. P.; Heid, R.; Bohnen, K.-P.; Echenique, P. M.; Chulkov, E. V.

    2016-01-01

    We report an ab initio study of the effect of hydrostatic pressure and uniaxial strain on electronic properties of KNa2Bi, a cubic bialkali bismuthide. It is found that this zero-gap semimetal with an inverted band structure at the Brillouin zone center can be driven into various topological phases under proper external pressure. We show that upon hydrostatic compression KNa2Bi turns into a trivial semiconductor with a conical Dirac-type dispersion of electronic bands at the point of the topological transition while the breaking of cubic symmetry by applying a uniaxial strain converts the compound into a topological insulator or into a three-dimensional Dirac semimetal with nontrivial surface Fermi arcs depending on the sign of strain. The calculated phonon dispersions show that KNa2Bi is dynamically stable both in the cubic structure (at any considered pressures) and in the tetragonal phase (under uniaxial strain). PMID:27064116

  10. Pressure-induced structural changes in NH4Br

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

    We report angle dispersive X-ray diffraction (XRD) measurements and Raman spectroscopy on NH4Br up to 70.0 GPa at room temperature. Three thermodynamically stable phases (phases II, IV, and V) are confirmed and a new possible phase (phase VI) of P21/m symmetry is proposed whose structure was established from Rietveld refinement of synchrotron XRD data for the first time. The phase sequence observed in NH4Br is in accordance with phase II → IV → V → VI. Phase V transforms into phase VI at about 57.8 GPa with a huge volume reduction of 30%. Still, the intramolecular distances are analyzed to better understand the nature of structures. The H-H interactions become markedly more important as the N-Br distances are compacted, which is probably the reason of the kink of symmetric stretching band (ν1) at the transition pressure.

  11. Pressure-induced structural phase transformations in silicon nanowires.

    PubMed

    Poswal, H K; Garg, Nandini; Sharma, Surinder M; Busetto, E; Sikka, S K; Gundiah, Gautam; Deepak, F L; Rao, C N R

    2005-05-01

    High-pressure structural behavior of silicon nanowires is investigated up to approximately 22 GPa using angle dispersive X-ray diffraction measurements. Silicon nanowires transform from the cubic to the beta-tin phase at 7.5-10.5 GPa, to the Imma phase at approximately 14 GPa, and to the primitive hexagonal structure at approximately 16.2 GPa. On complete release of pressure, it transforms to the metastable R8 phase. The observed sequence of phase transitions is the same as that of bulk silicon. Though the X-ray diffraction experiments do not reveal any size effect, the pressure dependence of Raman modes shows that the behavior of nanowires is in between that of the bulk crystal and porous Si.

  12. Polymorphic phase transition among the titania crystal structures using a solution-based approach: from precursor chemistry to nucleation process.

    PubMed

    Kumar, S Girish; Rao, K S R Koteswara

    2014-10-21

    Nanocrystalline titania are a robust candidate for various functional applications owing to its non-toxicity, cheap availability, ease of preparation and exceptional photochemical as well as thermal stability. The uniqueness in each lattice structure of titania leads to multifaceted physico-chemical and opto-electronic properties, which yield different functionalities and thus influence their performances in various green energy applications. The high temperature treatment for crystallizing titania triggers inevitable particle growth and the destruction of delicate nanostructural features. Thus, the preparation of crystalline titania with tunable phase/particle size/morphology at low to moderate temperatures using a solution-based approach has paved the way for further exciting areas of research. In this focused review, titania synthesis from hydrothermal/solvothermal method, conventional sol-gel method and sol-gel-assisted method via ultrasonication, photoillumination and ILs, thermolysis and microemulsion routes are discussed. These wet chemical methods have broader visibility, since multiple reaction parameters, such as precursor chemistry, surfactants, chelating agents, solvents, mineralizer, pH of the solution, aging time, reaction temperature/time, inorganic electrolytes, can be easily manipulated to tune the final physical structure. This review sheds light on the stabilization/phase transformation pathways of titania polymorphs like anatase, rutile, brookite and TiO2(B) under a variety of reaction conditions. The driving force for crystallization arising from complex species in solution coupled with pH of the solution and ion species facilitating the orientation of octahedral resulting in a crystalline phase are reviewed in detail. In addition to titanium halide/alkoxide, the nucleation of titania from other precursors like peroxo and layered titanates are also discussed. The non-aqueous route and ball milling-induced titania transformation is briefly

  13. Polymorphic phase transition among the titania crystal structures using a solution-based approach: from precursor chemistry to nucleation process

    NASA Astrophysics Data System (ADS)

    Kumar, S. Girish; Rao, K. S. R. Koteswara

    2014-09-01

    Nanocrystalline titania are a robust candidate for various functional applications owing to its non-toxicity, cheap availability, ease of preparation and exceptional photochemical as well as thermal stability. The uniqueness in each lattice structure of titania leads to multifaceted physico-chemical and opto-electronic properties, which yield different functionalities and thus influence their performances in various green energy applications. The high temperature treatment for crystallizing titania triggers inevitable particle growth and the destruction of delicate nanostructural features. Thus, the preparation of crystalline titania with tunable phase/particle size/morphology at low to moderate temperatures using a solution-based approach has paved the way for further exciting areas of research. In this focused review, titania synthesis from hydrothermal/solvothermal method, conventional sol-gel method and sol-gel-assisted method via ultrasonication, photoillumination and ILs, thermolysis and microemulsion routes are discussed. These wet chemical methods have broader visibility, since multiple reaction parameters, such as precursor chemistry, surfactants, chelating agents, solvents, mineralizer, pH of the solution, aging time, reaction temperature/time, inorganic electrolytes, can be easily manipulated to tune the final physical structure. This review sheds light on the stabilization/phase transformation pathways of titania polymorphs like anatase, rutile, brookite and TiO2(B) under a variety of reaction conditions. The driving force for crystallization arising from complex species in solution coupled with pH of the solution and ion species facilitating the orientation of octahedral resulting in a crystalline phase are reviewed in detail. In addition to titanium halide/alkoxide, the nucleation of titania from other precursors like peroxo and layered titanates are also discussed. The non-aqueous route and ball milling-induced titania transformation is briefly

  14. Polymorphism and polyamorphism in bilayer water confined to slit nanopore under high pressure

    PubMed Central

    Bai, Jaeil; Zeng, Xiao Cheng

    2012-01-01

    A distinctive physical property of bulk water is its rich solid-state phase behavior, which includes 15 crystalline (ice I–ice XIV) and at least 3 glassy forms of water, namely, low-density amorphous, high-density amorphous, and very-high-density amorphous (VHDA). Nanoscale confinement adds a new physical variable that can result in a wealth of new quasi-2D phases of ice and amorphous ice. Previous computer simulations have revealed that when water is confined between two flat hydrophobic plates about 7–9 Å apart, numerous bilayer (BL) ices (or polymorphs) can arise [e.g., BL-hexagonal ice (BL-ice I)]. Indeed, growth of the BL-ice I through vapor deposition on graphene/Pt(111) substrate has been achieved experimentally. Herein, we report computer simulation evidence of pressure-induced amorphization from BL-ice I to BL-amorphous and then to BL-VHDA2 at 250 K and 3 GPa. In particular, BL-VHDA2 can transform into BL-VHDA1 via decompression from 3 to 1.5 GPa at 250 K. This phenomenon of 2D polyamorphic transition is akin to the pressure-induced amorphization in 3D ice (e.g., from hexagonal ice to HDA and then to VHDA via isobaric annealing). Moreover, when the BL-ice I is compressed instantly to 6 GPa, a new very-high-density BL ice is formed. This new phase of BL ice can be viewed as an array of square ice nanotubes. Insights obtained from pressure-induced amorphization and crystallization of confined water offer a guide with which to seek a thermodynamic path to grow a new form of methane clathrate whose BL ice framework exhibits the Archimedean 4⋅82 (square-octagon) pattern. PMID:23236178

  15. The quality of high pressure-induced and heat-induced yuzu marmalade

    NASA Astrophysics Data System (ADS)

    Kuwada, Hiroko; Jibu, Yuri; Teramoto, Ai; Fuchigami, Michiko

    2010-12-01

    Yuzu is a typical Japanese citrus with a desirable smell. The objectives of this study are to establish a process for pressure-induced marmalade (without both heating or the addition of pectin) and compare it with heat-induced marmalade. Sliced peel (flavedo) was soaked in 2% citric acid solution (pH 2.0). Albedo, endocarp and juice sacs were homogenized with 0.3% citric acid solution (pH 2.5). After soaking for 24 h, these were mixed and 50% or 60% sucrose of the total weight was added, then pressurized at 500 MPa or boiled (process A). Process B: all processing was done at pH 2.7. Peel of high pressure-induced marmalade maintained a natural color. Flavedo in heat-induced marmalade was softer than that of pressure-induced marmalade. There was no difference in viscosity between heat-induced and high pressure-induced marmalade. High pressure-induced marmalade with 50% sugar was preferred by a sensory test because fresh flavor and color were maintained.

  16. Pressure-induced critical behavior of KMnF3 close to Pc=3.1 GPa: X-ray diffraction results

    NASA Astrophysics Data System (ADS)

    Åsbrink, S.; Waśkowska, A.

    1996-01-01

    The critical behavior of KMnF3 close to the pressure-induced cubic-to-tetragonal structural phase transition at Pc=3.1 GPa has been studied by single-crystal x-ray diffraction. The pressure dependence of a primary order parameter has been determined from superlattice Bragg intensities and was found to fulfill the power law Q=A(P-Pc)β. The transition with a small discontinuity of the intensities close to Pc shows deviations from the classical behavior similarly as in the temperature-dependent transition at 186 K, where the domain structure considerably affects the values of the critical parameters. However, the pressure inhibits formation of large, single domains of definite orientation. Instead, increased width of diffraction profiles points to the appearance of numerous, narrow domains which may influence the character of the transition.

  17. Pressure-induced polymerization of P(CN) 3

    DOE PAGES

    Gou, Huiyang; Yonke, Brendan L.; Epshteyn, Albert; ...

    2015-05-21

    Motivated to explore the formation of novel extended carbon-nitrogen solids via well-defined molecular precursor pathways, we studied the chemical reactivity of highly pure phosphorous tricyanide, P(CN)3, under conditions of high pressure at room temperature. Raman and infrared (IR) spectroscopic measurements reveal a series of phase transformations below 10 GPa, and several low-frequency vibrational modes are reported for the first time. Synchrotron powder Xray diffraction (PXRD) measurements taken during compression show that molecular P(CN)3 is highly compressible with a bulk modulus of 10.0±0.3 GPa and polymerizes into an amorphous solid above ~10.0 GPa. Raman and infrared (IR) spectra, together with first-principlesmore » molecular-dynamics simulations, show that the amorphization transition is associated with polymerization of the cyanide groups into CN bonds with predominantly sp2 character, similar to known carbon nitrides, resulting in a novel PCN polymeric phase, which is recoverable to ambient pressure.« less

  18. Shock pressures induced in condensed matter by laser ablation.

    PubMed

    Swift, Damian C; Tierney, Thomas E; Kopp, Roger A; Gammel, J Tinka

    2004-03-01

    The Trident laser was used to induce shock waves in samples of solid elements, with atomic numbers ranging from Be to Au, using pulses of 527 nm light around 1 ns long with irradiances of the order of 0.1 to 10 PW/m(2). States induced by the resulting ablation process were investigated using laser Doppler velocimetry to measure the velocity history of the opposite surface. By varying the energy in the laser pulse, relations were inferred between the irradiance and the induced pressure. For samples in vacuo, an irradiance constant in time does not produce a constant pressure. Radiation hydrodynamics simulations were used to investigate the relationship between the precise pulse shape and the pressure history. In this regime of time and irradiance, it was possible to reproduce the experimental data to within their uncertainty by including conductivity-dependent deposition of laser energy, heat conduction, gray radiation diffusion, and three temperature hydrodynamics in the treatment of the plasma, with ionizations calculated using the Thomas-Fermi equation. States induced in the solid sample were fairly insensitive to the details of modeling in the plasma, so Hugoniot points may be estimated from experiments of this type given a reasonable model of the plasma. More useful applications include the generation of dynamic loading to investigate compressive strength and phase transitions, and for sample recovery.

  19. Pressure-induced polymerization of P(CN){sub 3}

    SciTech Connect

    Gou, Huiyang E-mail: tstrobel@ciw.edu; Kim, Duck Young; Strobel, Timothy A. E-mail: tstrobel@ciw.edu; Yonke, Brendan L.; Epshteyn, Albert; Smith, Jesse S.

    2015-05-21

    Motivated to explore the formation of novel extended carbon-nitrogen solids via well-defined molecular precursor pathways, we studied the chemical reactivity of highly pure phosphorous tricyanide, P(CN){sub 3}, under conditions of high pressure at room temperature. Raman and infrared (IR) spectroscopic measurements reveal a series of phase transformations below 10 GPa, and several low-frequency vibrational modes are reported for the first time. Synchrotron powder X-ray diffraction measurements taken during compression show that molecular P(CN){sub 3} is highly compressible, with a bulk modulus of 10.0 ± 0.3 GPa, and polymerizes into an amorphous solid above ∼10.0 GPa. Raman and IR spectra, together with first-principles molecular-dynamics simulations, show that the amorphization transition is associated with polymerization of the cyanide groups into CN bonds with predominantly sp{sup 2} character, similar to known carbon nitrides, resulting in a novel phosphorous carbon nitride (PCN) polymeric phase, which is recoverable to ambient pressure.

  20. Pressure-induced structural modifications of rare-earth hafnate pyrochlore

    NASA Astrophysics Data System (ADS)

    Turner, Katlyn M.; Rittman, Dylan R.; Heymach, Rachel A.; Tracy, Cameron L.; Turner, Madison L.; Fuentes, Antonio F.; Mao, Wendy L.; Ewing, Rodney C.

    2017-06-01

    Complex oxides with the pyrochlore (A2B2O7) and defect-fluorite ((A,B)4O7) structure-types undergo structural transformations under high-pressure. Rare-earth hafnates (A2Hf2O7) form the pyrochlore structure for A  =  La-Tb and the defect-fluorite structure for A  =  Dy-Lu. High-pressure transformations in A2Hf2O7 pyrochlore (A  =  Sm, Eu, Gd) and defect-fluorite (A  =  Dy, Y, Yb) were investigated up to ~50 GPa and characterized by in situ Raman spectroscopy and synchrotron x-ray diffraction (XRD). Raman spectra at ambient pressure revealed that all compositions, including the defect-fluorites, have some pyrochlore-type short-range order. In situ high-pressure synchrotron XRD showed that all of the rare earth hafnates investigated undergo a pressure-induced phase transition to a cotunnite-like (orthorhombic) structure that begins between 18 and 25 GPa. The phase transition to the cotunnite-like structure is not complete at 50 GPa, and upon release of pressure, the hafnates transform to defect-fluorite with an amorphous component. For all compositions, in situ Raman spectroscopy showed that disordering occurs gradually with increasing pressure. Pyrochlore-structured hafnates retain their short-range order to a higher pressure (30 GPa vs.  <10 GPa) than defect-fluorite-structured hafnates. Rare earth hafnates quenched from 50 GPa show Raman spectra consistent with weberite-type structures, as also reported for irradiated rare-earth stannates. The second-order Birch-Murnaghan equation of state fit gives a bulk modulus of ~250 GPa for hafnates with the pyrochlore structure, and ~400 GPa for hafnates with the defect-fluorite structure. Dy2Hf2O7 is intermediate in its response, with some pyrochlore-type ordering, based on Raman spectroscopy and the equation of state, with a bulk modulus of ~300 GPa. As predicted based on the similar ionic radius of Zr4+ and Hf4+, rare-earth hafnates show similar behavior to that

  1. Pressure-induced phase transformations in cubic Gd[subscript 2]O[subscript 3

    SciTech Connect

    Bai, Ligang; Liu, Jing; Li, Xiaodong; Jiang, Sheng; Xiao, Wansheng; Li, Yanchun; Tang, Lingyun; Zhang, Yufeng; Zhang, Dechun

    2009-10-21

    High-pressure transformation and compression behavior of Gd{sub 2}O{sub 3} were investigated using synchrotron radiation x-ray diffraction in a diamond anvil cell up to 44 GPa at room temperature. The structural transformation from a cubic to a monoclinic phase occurred during the sample precompression process. Phase transitions from both the cubic and the monoclinic polymorphs to a hexagonal structure were observed. The hexagonal phase was stable up to the highest pressure in this study and was not quenchable and transformed to a monoclinic phase after pressure release. The bulk moduli of Gd{sub 2}O{sub 3} for the cubic, monoclinic, and hexagonal phases were obtained by fitting the compression data to the Birch-Murnaghan equation of state. Moreover, an anomaly of the hexagonal type Gd{sub 2}O{sub 3} was observed.

  2. The use of intermolecular potential functions in fitting pressure induced spectra

    NASA Technical Reports Server (NTRS)

    Goorvitch, D.; Silvaggio, P. M.; Boese, R. W.

    1981-01-01

    An example is presented which demonstrates the importance of using physically realistic derivatives of the intermolecular potential when fitting pressure-induced spectra. The use of nonrealistic derivatives may mask second-order temperature effects in the theory. As the temperature decreases, the intermolecular potential may have an important angular dependence.

  3. Evidence of the pressure-induced conductivity switching of yttrium-doped SrTiO3

    NASA Astrophysics Data System (ADS)

    Dai, LiDong; Wu, Lei; Li, HePing; Hu, HaiYing; Zhuang, YuKai; Liu, KaiXiang

    2016-11-01

    The electrical transport properties of undoped and yttrium-doped strontium titanate (Sr(Ti1 - x Y x )O3 - δ , x  =  0, 0.02) under high pressure were investigated with in situ impedance spectroscopy measurements. A pressure-induced conductivity switching for undoped and 2 mole% Y-doped strontium titanate is observed at around ~10.0 and 7.0 GPa respectively, which are caused by a cubic to tetragonal I4/mcm phase transition. The decrease of the phase transition point of 2 mole% Y-doped strontium titanate can be attributed to larger Y3+ atoms occupying the B-site and the creation of more oxygen vacancies, which lead to octahedra tilting and symmetry breaking. The results of the voltage-bias dependence of grain-boundary impedance of undoped and 2 mole% Y-doped strontium titanate at different pressures revealed that Schottky-type potential barriers formed at grain boundaries are the key factor for the accumulation of oxygen vacancy at the interface under pressure.

  4. Evidence of the pressure-induced conductivity switching of yttrium-doped SrTiO3.

    PubMed

    Dai, LiDong; Wu, Lei; Li, HePing; Hu, HaiYing; Zhuang, YuKai; Liu, KaiXiang

    2016-11-30

    The electrical transport properties of undoped and yttrium-doped strontium titanate (Sr(Ti1 - x Y x )O3 - δ , x  =  0, 0.02) under high pressure were investigated with in situ impedance spectroscopy measurements. A pressure-induced conductivity switching for undoped and 2 mole% Y-doped strontium titanate is observed at around ~10.0 and 7.0 GPa respectively, which are caused by a cubic to tetragonal I4/mcm phase transition. The decrease of the phase transition point of 2 mole% Y-doped strontium titanate can be attributed to larger Y(3+) atoms occupying the B-site and the creation of more oxygen vacancies, which lead to octahedra tilting and symmetry breaking. The results of the voltage-bias dependence of grain-boundary impedance of undoped and 2 mole% Y-doped strontium titanate at different pressures revealed that Schottky-type potential barriers formed at grain boundaries are the key factor for the accumulation of oxygen vacancy at the interface under pressure.

  5. Measurements of argon broadened Lorentz width and pressure-induced line shift coefficients in the nu4 band of (C-12)H4

    NASA Technical Reports Server (NTRS)

    Rinsland, Curtis P.; Smith, Mary Ann H.; Devi, V. Malathy; Benner, D. Chris

    1989-01-01

    Room temperature argon broadened halfwidth and pressure-induced line shift coefficients have been determined for 118 transitions in the nu4 band of (C-12)H4 from analysis of high resolution laboratory absorption spectra recorded with the McMath Fourier transform spectrometer operated on Kitt Peak by the National Solar Observatory. Transitions up to J-double-prime = 12 have been measured using a nonlinear least-squares spectral fitting procedure. The variation of the measured halfwidth coefficients with symmetry type and rotational quantum number is very similar to that measured previously for N2 and air broadening, but the absolute values of the argon broadening coefficients are all smaller. On average, the ratio of the argon broadened halfwidth coefficient to the corresponding N2 broadened halfwidth coefficient is 0.877 + or - 0.017 (2 Sigma). More than 95 percent of the pressure-induced shifts are negative with values ranging from -0.0081 to +0.0055/cm atm. The pressure shifts in argon are nearly equal to corresponding values measured previously in N2 and air.

  6. Measurements of argon broadened Lorentz width and pressure-induced line shift coefficients in the nu4 band of (C-12)H4

    NASA Technical Reports Server (NTRS)

    Rinsland, Curtis P.; Smith, Mary Ann H.; Devi, V. Malathy; Benner, D. Chris

    1989-01-01

    Room temperature argon broadened halfwidth and pressure-induced line shift coefficients have been determined for 118 transitions in the nu4 band of (C-12)H4 from analysis of high resolution laboratory absorption spectra recorded with the McMath Fourier transform spectrometer operated on Kitt Peak by the National Solar Observatory. Transitions up to J-double-prime = 12 have been measured using a nonlinear least-squares spectral fitting procedure. The variation of the measured halfwidth coefficients with symmetry type and rotational quantum number is very similar to that measured previously for N2 and air broadening, but the absolute values of the argon broadening coefficients are all smaller. On average, the ratio of the argon broadened halfwidth coefficient to the corresponding N2 broadened halfwidth coefficient is 0.877 + or - 0.017 (2 Sigma). More than 95 percent of the pressure-induced shifts are negative with values ranging from -0.0081 to +0.0055/cm atm. The pressure shifts in argon are nearly equal to corresponding values measured previously in N2 and air.

  7. Pressure-induced s-->d transfer and the equation of state of molybdenum

    NASA Astrophysics Data System (ADS)

    Godwal, B. K.; Jeanloz, Raymond

    1990-04-01

    The equations of state of crystalline (bcc) and liquid molybdenum are calculated to pressure-temperature conditions of 600 GPa and 14 000 K with use of the linear muffin-tin orbitals (LMTO) model and corrected rigid-ion sphere (CRIS) model. Our results agree with those of previous work in documenting a pressure-induced shift of electrons from 5s to 4d states, especially above 100 GPa. An analysis of ultrasonic and shock-wave measurements, along with our theoretical findings, documents that the compressibility of bcc Mo becomes enhanced at pressures of 100-200 GPa. The enhanced compression, and possibly an anomalous increase in rigidity, are caused by the pressure-induced s-->d transfer. Our study reinforces the use of the Mo equation of state as a calibration standard for ultrahigh-pressure static experiments and, in particular, for the ruby-fluorescence technique.

  8. Pressure-induced Transformations of Dense Carbonyl Sulfide to Singly Bonded Amorphous Metallic Solid

    NASA Astrophysics Data System (ADS)

    Kim, Minseob; Dias, Ranga; Ohishi, Yasuo; Matsuoka, Takehiro; Chen, Jing-Yin; Yoo, Choong-Shik

    2016-08-01

    The application of pressure, internal or external, transforms molecular solids into non-molecular extended network solids with diverse crystal structures and electronic properties. These transformations can be understood in terms of pressure-induced electron delocalization; however, the governing mechanisms are complex because of strong lattice strains, phase metastability and path dependent phase behaviors. Here, we present the pressure-induced transformations of linear OCS (R3m, Phase I) to bent OCS (Cm, Phase II) at 9 GPa an amorphous, one-dimensional (1D) polymer at 20 GPa (Phase III); and an extended 3D network above ~35 GPa (Phase IV) that metallizes at ~105 GPa. These results underscore the significance of long-range dipole interactions in dense OCS, leading to an extended molecular alloy that can be considered a chemical intermediate of its two end members, CO2 and CS2.

  9. Pressure-induced amorphization in crystalline silica: Soft phonon modes and shear instabilities in coesite

    SciTech Connect

    Dean, David W.; Wentzcovitch, Renata M.; Keskar, N.; Chelikowsky, James R.; Binggeli, N.

    2000-02-01

    Quartz and closely related materials will transform under pressure from crystalline states to amorphous forms. Here we examine coesite, a high-pressure form of silica which also undergoes pressure induced amorphization. We find that coesite, like quartz, possesses a shear instability closely coupled to a zone-edge phonon softening at pressures comparable to the amorphization transformation. The commonality of these features strongly suggests that a coupling between a shear and a phonon soft mode plays an important role in pressure induced amorphization. This mechanism is similar to that observed in martensitic transformations. The densities for the phases produced at high pressures, as calculated from variable cell shape molecular dynamics, follow the experimental glassy region joining coesite to stishovite. (c) 2000 The American Physical Society.

  10. Pressure-induced Transformations of Dense Carbonyl Sulfide to Singly Bonded Amorphous Metallic Solid

    PubMed Central

    Kim, Minseob; Dias, Ranga; Ohishi, Yasuo; Matsuoka, Takehiro; Chen, Jing-Yin; Yoo, Choong-Shik

    2016-01-01

    The application of pressure, internal or external, transforms molecular solids into non-molecular extended network solids with diverse crystal structures and electronic properties. These transformations can be understood in terms of pressure-induced electron delocalization; however, the governing mechanisms are complex because of strong lattice strains, phase metastability and path dependent phase behaviors. Here, we present the pressure-induced transformations of linear OCS (R3m, Phase I) to bent OCS (Cm, Phase II) at 9 GPa; an amorphous, one-dimensional (1D) polymer at 20 GPa (Phase III); and an extended 3D network above ~35 GPa (Phase IV) that metallizes at ~105 GPa. These results underscore the significance of long-range dipole interactions in dense OCS, leading to an extended molecular alloy that can be considered a chemical intermediate of its two end members, CO2 and CS2. PMID:27527241

  11. Origin of Pressure-induced Superconducting Phase in KxFe2−ySe2 studied by Synchrotron X-ray Diffraction and Spectroscopy

    PubMed Central

    Yamamoto, Yoshiya; Yamaoka, Hitoshi; Tanaka, Masashi; Okazaki, Hiroyuki; Ozaki, Toshinori; Takano, Yoshihiko; Lin, Jung-Fu; Fujita, Hidenori; Kagayama, Tomoko; Shimizu, Katsuya; Hiraoka, Nozomu; Ishii, Hirofumi; Liao, Yen-Fa; Tsuei, Ku-Ding; Mizuki, Jun’ichiro

    2016-01-01

    Pressure dependence of the electronic and crystal structures of KxFe2−ySe2, which has pressure-induced two superconducting domes of SC I and SC II, was investigated by x-ray emission spectroscopy and diffraction. X-ray diffraction data show that compressibility along the c-axis changes around 12 GPa, where a new superconducting phase of SC II appears. This suggests a possible tetragonal to collapsed tetragonal phase transition. X-ray emission spectroscopy data also shows the change in the electronic structure around 12 GPa. These results can be explained by the scenario that the two SC domes under pressure originate from the change of Fermi surface topology. Our results here show the pronounced increase of the density of states near the Fermi surface under pressure with a structural phase transition, which can help address our fundamental understanding for the appearance of the SC II phase. PMID:27499373

  12. Segregation behavior in a stationary vertical zone with converging interfaces - Pressure-induced segregation effects

    NASA Technical Reports Server (NTRS)

    Kim, K. M.; Witt, A. F.; Gatos, H. C.

    1974-01-01

    Crystal growth and segregation were investigated in a confined vertical melt zone in which the upper solid-melt interface advanced under destabilizing and the lower interface under stabilizing thermal gradients. A technique reported by Kim et al. (1972) was used in the study. The experimental results are discussed, giving attention to interface morphology and growth rate and questions of dopant segregation. Dopant inhomogeneities formed simultaneously in both advancing interfaces can be explained on the basis of pressure induced segregation effects.

  13. miR-146a regulates mechanotransduction and pressure-induced inflammation in small airway epithelium

    PubMed Central

    Huang, Yan; Crawford, Melissa; Higuita-Castro, Natalia; Nana-Sinkam, Patrick; Ghadiali, Samir N.

    2012-01-01

    Mechanical ventilation generates biophysical forces, including high transmural pressures, which exacerbate lung inflammation. This study sought to determine whether microRNAs (miRNAs) respond to this mechanical force and play a role in regulating mechanically induced inflammation. Primary human small airway epithelial cells (HSAEpCs) were exposed to 12 h of oscillatory pressure and/or the proinflammatory cytokine TNF-α. Experiments were also conducted after manipulating miRNA expression and silencing the transcription factor NF-κB or toll-like receptor proteins IRAK1 and TRAF6. NF-κB activation, IL-6/IL-8/IL-1β cytokine secretion, miRNA expression, and IRAK1/TRAF6 protein levels were monitored. A total of 12 h of oscillatory pressure and TNF-α resulted in a 5- to 7-fold increase in IL-6/IL-8 cytokine secretion, and oscillatory pressure also resulted in a time-dependent increase in IL-6/IL-8/IL-1β cytokine secretion. Pressure and TNF-α also resulted in distinct patterns of miRNA expression, with miR-146a being the most deregulated miRNA. Manipulating miR-146a expression altered pressure-induced cytokine secretion. Silencing of IRAK1 or TRAF6, confirmed targets of miR-146a, resulted in a 3-fold decrease in pressure-induced cytokine secretion. Cotransfection experiments demonstrate that miR-146a's regulation of pressure-induced cytokine secretion depends on its targeting of both IRAK1 and TRAF6. MiR-146a is a mechanosensitive miRNA that is rapidly up-regulated by oscillatory pressure and plays an important role in regulating mechanically induced inflammation in lung epithelia.—Huang, Y., Crawford, M., Higuita-Castro, N., Nana-Sinkam, P., Ghadiali, S. N. miR-146a regulates mechanotransduction and pressure-induced inflammation in small airway epithelium. PMID:22593544

  14. Combined system for the compensation of the solar pressure-induced disturbing torque for geostationary satellites

    NASA Astrophysics Data System (ADS)

    Shmatov, S. I.; Mordvinkin, A. S.

    2014-12-01

    The problem is considered of determining the shape and dimensions of the passive component in a combined system for offsetting the solar pressure-induced disturbing torque for geostationary spacecraft with asymmetrical solar arrays. The problem statement, numerical solution algorithm, and calculated results are presented. The resulting shape, the study suggests, not only has the required compensation properties but is also the most efficient from the standpoint of manufacture and functional reliability.

  15. Carvedilol inhibits pressure-induced increase in oxidative stress in coronary smooth muscle cells.

    PubMed

    Yasunari, Kenichi; Maeda, Kensaku; Nakamura, Munehiro; Yoshikawa, Junichi

    2002-05-01

    The cellular mechanisms by which hypertension enhances atherosclerosis are still not known in detail. Recently, evidence has been obtained that oxidative stress plays a role in the pathogenesis of pressure-induced atherosclerosis. We examined the effects of pressure on oxidative stress in cultured human coronary smooth muscle cells (SMCs). Application of increased pressure (+100 mmHg) with He gas for 48 h increased oxidative stress of measured by flow cytometry by 71% and F2-isopretane by 77%. Increased pressure also increased the activities of phospholipase D (PLD), and particulate protein kinase C (PKC). The PLD inhibitor suramin 100 micromol/l, 1-butanol 40 mmol/l, and the PKC inhibitors chelerythrine 1 micromol/l and calphostin C 100 nmol/l and completely blocked the increase in oxidative stress induced by pressure. Carvedilol 1 micromol/l but not propranolol 1 micromol/l blocked pressure-induced increases in oxidative stress in cultured SMCs. These findings suggest that pressure increases oxidative stress and that carvedilol significantly inhibits pressure-induced increase in oxidative stress in cultured human coronary smooth muscle cells.

  16. Zeta-Fe2O3 - A new stable polymorph in iron(III) oxide family

    NASA Astrophysics Data System (ADS)

    Tuček, Jiří; Machala, Libor; Ono, Shigeaki; Namai, Asuka; Yoshikiyo, Marie; Imoto, Kenta; Tokoro, Hiroko; Ohkoshi, Shin-Ichi; Zbořil, Radek

    2015-10-01

    Iron(III) oxide shows a polymorphism, characteristic of existence of phases with the same chemical composition but distinct crystal structures and, hence, physical properties. Four crystalline phases of iron(III) oxide have previously been identified: α-Fe2O3 (hematite), β-Fe2O3, γ-Fe2O3 (maghemite), and ɛ-Fe2O3. All four iron(III) oxide phases easily undergo various phase transformations in response to heating or pressure treatment, usually forming hexagonal α-Fe2O3, which is the most thermodynamically stable Fe2O3 polymorph under ambient conditions. Here, from synchrotron X-ray diffraction experiments, we report the formation of a new iron(III) oxide polymorph that we have termed ζ-Fe2O3 and which evolved during pressure treatment of cubic β-Fe2O3 ( space group) at pressures above 30 GPa. Importantly, ζ-Fe2O3 is maintained after pressure release and represents the first monoclinic Fe2O3 polymorph (I2/a space group) that is stable at atmospheric pressure and room temperature. ζ-Fe2O3 behaves as an antiferromagnet with a Néel transition temperature of ~69 K. The complex mechanism of pressure-induced transformation of β-Fe2O3, involving also the formation of Rh2O3-II-type Fe2O3 and post-perovskite-Fe2O3 structure, is suggested and discussed with respect to a bimodal size distribution of precursor nanoparticles.

  17. Field-induced quantum critical point in the pressure-induced superconductor CeRhIn5

    NASA Astrophysics Data System (ADS)

    Park, T.; Tokiwa, Y.; Ronning, F.; Lee, H.; Bauer, E. D.; Movshovich, R.; Thompson, J. D.

    2010-03-01

    When subjected to pressure, the prototypical heavy-fermion antiferromagnet CeRhIn5 becomes superconducting, forming a broad dome of superconductivity centered around 2.35 GPa (=P2) with maximal Tc of 2.3 K. Above the superconducting dome, the normal state shows strange metallic behaviours, including a divergence in the specific heat and a sub-T-linear electrical resistivity. The discovery of a field-induced magnetic phase that coexists with superconductivity for a range of pressures P < P2 has been interpreted as evidence for a quantum phase transition, which could explain the non-Fermi liquid behavior observed in the normal state. Here we report electrical resistivity measurements of CeRhIn5 under magnetic field at P2, where the resistivity is sub-T-linear for temperatures above Tc (or T_FL) and a T^2-coefficient A found below T_FL diverges as Hc2 is approached. These results are similar to the field-induced quantum critical compound CeCoIn5 and confirm the presence of a quantum critical point in the pressure-induced superconductor CeRhIn5.

  18. Pressure induced polymerization of acetylide anions in CaC2 and 107 fold enhancement of electrical conductivity

    DOE PAGES

    Zheng, Haiyan; Wang, Lijuan; Li, Kuo; ...

    2016-08-17

    Transformation between different types of carbon–carbon bonding in carbides often results in a dramatic change of physical and chemical properties. Under external pressure, unsaturated carbon atoms form new covalent bonds regardless of the electrostatic repulsion. It was predicted that calcium acetylide (also known as calcium carbide, CaC2) polymerizes to form calcium polyacetylide, calcium polyacenide and calcium graphenide under high pressure. In this work, the phase transitions of CaC2 under external pressure were systematically investigated, and the amorphous phase was studied in detail for the first time. Polycarbide anions like C66– are identified with gas chromatography-mass spectrometry and several other techniques,more » which evidences the pressure induced polymerization of the acetylide anions and suggests the existence of the polyacenide fragment. Additionally, the process of polymerization is accompanied with a 107 fold enhancement of the electrical conductivity. As a result, the polymerization of acetylide anions demonstrates that high pressure compression is a viable route to synthesize novel metal polycarbides and materials with extended carbon networks, while shedding light on the synthesis of more complicated metal organics.« less

  19. Enhanced critical current density in the pressure-induced magnetic state of the high-temperature superconductor FeSe

    PubMed Central

    Jung, Soon-Gil; Kang, Ji-Hoon; Park, Eunsung; Lee, Sangyun; Lin, Jiunn-Yuan; Chareev, Dmitriy A.; Vasiliev, Alexander N.; Park, Tuson

    2015-01-01

    We investigate the relation of the critical current density (Jc) and the remarkably increased superconducting transition temperature (Tc) for the FeSe single crystals under pressures up to 2.43 GPa, where the Tc is increased by ~8 K/GPa. The critical current density corresponding to the free flux flow is monotonically enhanced by pressure which is due to the increase in Tc, whereas the depinning critical current density at which the vortex starts to move is more influenced by the pressure-induced magnetic state compared to the increase of Tc. Unlike other high-Tc superconductors, FeSe is not magnetic, but superconducting at ambient pressure. Above a critical pressure where magnetic state is induced and coexists with superconductivity, the depinning Jc abruptly increases even though the increase of the zero-resistivity Tc is negligible, directly indicating that the flux pinning property compared to the Tc enhancement is a more crucial factor for an achievement of a large Jc. In addition, the sharp increase in Jc in the coexisting superconducting phase of FeSe demonstrates that vortices can be effectively trapped by the competing antiferromagnetic order, even though its antagonistic nature against superconductivity is well documented. These results provide new guidance toward technological applications of high-temperature superconductors. PMID:26548444

  20. Enhanced critical current density in the pressure-induced magnetic state of the high-temperature superconductor FeSe.

    PubMed

    Jung, Soon-Gil; Kang, Ji-Hoon; Park, Eunsung; Lee, Sangyun; Lin, Jiunn-Yuan; Chareev, Dmitriy A; Vasiliev, Alexander N; Park, Tuson

    2015-11-09

    We investigate the relation of the critical current density (Jc) and the remarkably increased superconducting transition temperature (Tc) for the FeSe single crystals under pressures up to 2.43 GPa, where the Tc is increased by ~8 K/GPa. The critical current density corresponding to the free flux flow is monotonically enhanced by pressure which is due to the increase in Tc, whereas the depinning critical current density at which the vortex starts to move is more influenced by the pressure-induced magnetic state compared to the increase of Tc. Unlike other high-Tc superconductors, FeSe is not magnetic, but superconducting at ambient pressure. Above a critical pressure where magnetic state is induced and coexists with superconductivity, the depinning Jc abruptly increases even though the increase of the zero-resistivity Tc is negligible, directly indicating that the flux pinning property compared to the Tc enhancement is a more crucial factor for an achievement of a large Jc. In addition, the sharp increase in Jc in the coexisting superconducting phase of FeSe demonstrates that vortices can be effectively trapped by the competing antiferromagnetic order, even though its antagonistic nature against superconductivity is well documented. These results provide new guidance toward technological applications of high-temperature superconductors.

  1. Pressure-induced superconductivity in the iron-based ladder material BaFe2S3.

    PubMed

    Takahashi, Hiroki; Sugimoto, Akira; Nambu, Yusuke; Yamauchi, Touru; Hirata, Yasuyuki; Kawakami, Takateru; Avdeev, Maxim; Matsubayashi, Kazuyuki; Du, Fei; Kawashima, Chizuru; Soeda, Hideto; Nakano, Satoshi; Uwatoko, Yoshiya; Ueda, Yutaka; Sato, Taku J; Ohgushi, Kenya

    2015-10-01

    All the iron-based superconductors identified so far share a square lattice composed of Fe atoms as a common feature, despite having different crystal structures. In copper-based materials, the superconducting phase emerges not only in square-lattice structures but also in ladder structures. Yet iron-based superconductors without a square-lattice motif have not been found, despite being actively sought out. Here, we report the discovery of pressure-induced superconductivity in the iron-based spin-ladder material BaFe2S3, a Mott insulator with striped-type magnetic ordering below ∼120 K. On the application of pressure this compound exhibits a metal-insulator transition at about 11 GPa, followed by the appearance of superconductivity below Tc = 14 K, right after the onset of the metallic phase. Our findings indicate that iron-based ladder compounds represent promising material platforms, in particular for studying the fundamentals of iron-based superconductivity.

  2. Field-induced quantum critical point in the pressure-induced superconductor CeRhIn5

    SciTech Connect

    Bauer, Eric D; Park, Tuson; Tokiwa, Yoshifumi; Ronning, Filip; Lee, Han O; Movshovich, Roman; Thompson, Joe D

    2009-01-01

    When subjected to pressure, the prototypical heavy-fermion antiferromagnet CeRhIn{sub 5} becomes superconducting, forming a broad dome of superconductivity centered around 2.35 GPa (=P2) with maximal T{sub c} of 2.3 K. Above the superconducting dome, the normal state shows strange metallic behaviors, including a divergence in the specific heat and a sub-T-linear electrical resistivity. The discovery of a field-induced magnetic phase that coexists with superconductivity for a range of pressures P {le} P2 has been interpreted as evidence for a quantum phase transition, which could explain the non-Fenni liquid behavior observed in the normal state. Here we report electrical resistivity measurements of CeRhIn{sub 5} under magnetic field at P2, where the resistivity is sub-T-linear for fields less than H{sub c2}(0) and a T{sup 2}-coefficient A found above H{sub c2}(0) diverges as H{sub c2} is approached. These results are similar to the field-induced quantum critical compound Ce-CoIn{sub 5} and confirm the presence of a quantum critical point in the pressure-induced superconductor CeRhIn{sub 5}.

  3. Structural and magnetic phase diagram of CrAs and its relationship with pressure-induced superconductivity

    SciTech Connect

    Shen, Yao; Wang, Qisi; Hao, Yiqing; Pan, Bingying; Feng, Yu; Huang, Qingzhen; Harriger, L. W.; Leao, J. B.; Zhao, Yang; Chisnell, R. M.; Lynn, J. W.; Cao, Huibo; Hu, Jiangping; Zhao, Jun

    2016-02-01

    In this paper, we use neutron diffraction to study the structure and magnetic phase diagram of the newly discovered pressure-induced superconductor CrAs. Unlike most magnetic unconventional superconductors where the magnetic moment direction barely changes upon doping, here we show that CrAs exhibits a spin reorientation from the ab plane to the ac plane, along with an abrupt drop of the magnetic propagation vector at a critical pressure (Pc ≈ 0.6 GPa). This magnetic phase transition, accompanied by a lattice anomaly, coincides with the emergence of bulk superconductivity. With further increasing pressure, the magnetic order completely disappears near the optimal Tc regime (P ≈ 0.94 GPa). Moreover, the Cr magnetic moments tend to be aligned antiparallel between nearest neighbors with increasing pressure toward the optimal superconductivity regime. Finally, our findings suggest that the noncollinear helimagnetic order is strongly coupled to structural and electronic degrees of freedom, and that the antiferromagnetic correlations between nearest neighbors might be essential for superconductivity.

  4. Structural and magnetic phase diagram of CrAs and its relationship with pressure-induced superconductivity

    NASA Astrophysics Data System (ADS)

    Shen, Yao; Wang, Qisi; Hao, Yiqing; Pan, Bingying; Feng, Yu; Huang, Qingzhen; Harriger, L. W.; Leao, J. B.; Zhao, Yang; Chisnell, R. M.; Lynn, J. W.; Cao, Huibo; Hu, Jiangping; Zhao, Jun

    2016-02-01

    We use neutron diffraction to study the structure and magnetic phase diagram of the newly discovered pressure-induced superconductor CrAs. Unlike most magnetic unconventional superconductors where the magnetic moment direction barely changes upon doping, here we show that CrAs exhibits a spin reorientation from the a b plane to the a c plane, along with an abrupt drop of the magnetic propagation vector at a critical pressure (Pc≈0.6 GPa). This magnetic phase transition, accompanied by a lattice anomaly, coincides with the emergence of bulk superconductivity. With further increasing pressure, the magnetic order completely disappears near the optimal Tc regime (P ≈0.94 GPa). Moreover, the Cr magnetic moments tend to be aligned antiparallel between nearest neighbors with increasing pressure toward the optimal superconductivity regime. Our findings suggest that the noncollinear helimagnetic order is strongly coupled to structural and electronic degrees of freedom, and that the antiferromagnetic correlations between nearest neighbors might be essential for superconductivity.

  5. Structural and magnetic phase diagram of CrAs and its relationship with pressure-induced superconductivity

    DOE PAGES

    Shen, Yao; Wang, Qisi; Hao, Yiqing; ...

    2016-02-01

    In this paper, we use neutron diffraction to study the structure and magnetic phase diagram of the newly discovered pressure-induced superconductor CrAs. Unlike most magnetic unconventional superconductors where the magnetic moment direction barely changes upon doping, here we show that CrAs exhibits a spin reorientation from the ab plane to the ac plane, along with an abrupt drop of the magnetic propagation vector at a critical pressure (Pc ≈ 0.6 GPa). This magnetic phase transition, accompanied by a lattice anomaly, coincides with the emergence of bulk superconductivity. With further increasing pressure, the magnetic order completely disappears near the optimal Tcmore » regime (P ≈ 0.94 GPa). Moreover, the Cr magnetic moments tend to be aligned antiparallel between nearest neighbors with increasing pressure toward the optimal superconductivity regime. Finally, our findings suggest that the noncollinear helimagnetic order is strongly coupled to structural and electronic degrees of freedom, and that the antiferromagnetic correlations between nearest neighbors might be essential for superconductivity.« less

  6. A phenomenological expression to describe the temperature dependence of pressure-induced softening in negative thermal expansion materials.

    PubMed

    Fang, Hong; Dove, Martin T

    2014-03-19

    By exploring a simple model of a negative thermal expansion (NTE) system, we introduce a phenomenological expression to describe the temperature dependence of the pressure-induced softening in NTE structures.

  7. Polymorphism in Strontium Tungstate SrWO4 under Quasi-Hydrostatic Compression.

    PubMed

    Santamaria-Perez, David; Errandonea, Daniel; Rodriguez-Hernandez, Placida; Muñoz, Alfonso; Lacomba-Perales, Raul; Polian, Alain; Meng, Yue

    2016-10-03

    The structural and vibrational properties of SrWO4 have been studied experimentally up to 27 and 46 GPa, respectively, by angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy measurements as well as using ab initio calculations. The existence of four polymorphs upon quasi-hydrostatic compression is reported. The three phase transitions were found at 11.5, 19.0, and 39.5 GPa. The ambient-pressure SrWO4 tetragonal scheelite-type structure (S.G. I41/a) undergoes a transition to a monoclinic fergusonite-type structure (S.G. I2/a) at 11.5 GPa with a 1.5% volume decrease. Subsequently, at 19.0 GPa, another structural transformation takes place. Our calculations indicate two possible post-fergusonite phases, one monoclinic and the other orthorhombic. In the diffraction experiments, we observed the theoretically predicted monoclinic LaTaO4-type phase coexisting with the fergusonite-type phase up to 27 GPa. The coexistence of the two phases and the large volume collapse at the transition confirm a kinetic hindrance typical of first-order phase transitions. Significant changes in Raman spectra suggest a third pressure-induced transition at 39.5 GPa. The conclusions extracted from the experiments are complemented and supported by ab initio calculations. Our data provides insight into the structural mechanism of the first transition, with the formation of two additional W-O contacts. The fergusonite-type phase can be therefore considered as a structural bridge between the scheelite structure, composed of [WO4] tetrahedra, and the new higher pressure phases, which contain [WO6] octahedra. All the observed phases are compatible with the high-pressure structural systematics predicted for ABO4 compounds using crystal-chemistry arguments such as the diagram proposed by Bastide.

  8. Achieving high efficiency laminated polymer solar cell with interfacial modified metallic electrode and pressure induced crystallization

    NASA Astrophysics Data System (ADS)

    Yuan, Yongbo; Bi, Yu; Huang, Jinsong

    2011-02-01

    We report efficient laminated organic photovoltaic device with efficiency approach the optimized device by regular method based on Poly(3-hexylthiophene-2,5-diyl) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM). The high efficiency is mainly attributed to the formation of a concrete polymer/metal interface mechanically and electrically by the use of electronic-glue, and using the highly conductive and flexible silver film as anode to reduce photovoltage loss and modifying its work function for efficiency hole extraction by ultraviolet/ozone treatment, and the pressure induced crystallization of PCBM.

  9. Pressure-induced transformation and superhard phase in fullerenes: The effect of solvent intercalation

    NASA Astrophysics Data System (ADS)

    Yao, Mingguang; Cui, Wen; Xiao, Junping; Chen, Shuanglong; Cui, Jinxing; Liu, Ran; Cui, Tian; Zou, Bo; Liu, Bingbing; Sundqvist, Bertil

    2013-08-01

    We studied the behavior of solvated and desolvated C60 crystals under pressure by in situ Raman spectroscopy. The pressure-induced bonding change and structural transformation of C60s are similar in the two samples, both undergoing deformation and amorphization. Nevertheless, the high pressure phases of solvated C60 can indent diamond anvils while that of desolvated C60s cannot. Further experiments suggest that the solvents in the solvated C60 act as both spacers and bridges by forming covalent bonds with neighbors in 3D network at high pressure, and thus, a fraction of fullerenes may preserve the periodic arrangement in spite of their amorphization.

  10. Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets

    SciTech Connect

    Wang, Yonggang; Zhu, Jinlong; Yang, Wenge; Wen, Ting; Pravica, Michael; Liu, Zhenxian; Hou, Mingqiang; Fei, Yingwei; Kang, Lei; Lin, Zheshuai; Jin, Changqing; Zhao, Yusheng

    2016-07-18

    Pressure-induced amorphization (PIA) and thermal-driven recrystallization have been observed in many crystalline materials. However, controllable switching between PIA and a metastable phase has not been described yet, due to the challenge to establish feasible switching methods to control the pressure and temperature precisely. Here, we demonstrate a reversible switching between PIA and thermally-driven recrystallization of VO2(B) nanosheets. Comprehensive in situ experiments are performed to establish the precise conditions of the reversible phase transformations, which are normally hindered but occur with stimuli beyond the energy barrier. Spectral evidence and theoretical calculations reveal the pressure–structure relationship and the role of flexible VOx polyhedra in the structural switching process. Anomalous resistivity evolution and the participation of spin in the reversible phase transition are observed for the first time. Our findings have significant implications for the design of phase switching devices and the exploration of hidden amorphous materials.

  11. Pressure-induced local structure distortions in Cu(pyz)F{sub 2}(H{sub 2}O){sub 2}.

    SciTech Connect

    Musfeldt, J. L.; Liu, Z.; Li, S.; Kang, J.; Lee, C.; Jena, P.; Manson, J. L.; Schlueter, J. A.; Carr, G. L.; Whangbo, M.-H.

    2011-06-06

    We employed infrared spectroscopy along with complementary lattice dynamics and spin density calculations to investigate pressure-driven local structure distortions in the copper coordination polymer Cu(pyz)F{sub 2}(H{sub 2}O){sub 2}. Here, pyz is pyrazine. Our study reveals rich and fully reversible local lattice distortions that buckle the pyrazine ring, disrupt the bc-plane O-H {hor_ellipsis} F hydrogen-bonding network, and reinforce magnetic property switching. The resiliency of the soft organic ring is a major factor in the stability of this material. Interestingly, the collective character of the lattice vibrations masks direct information on the Cu-N and Cu-O linkages through the series of pressure-induced Jahn-Teller axis switching transitions, although Cu-F bond softening is clearly identified above 3 GPa. These findings illustrate the importance of combined bulk and local probe techniques for microscopic structure determination in complex materials.

  12. Pressure induced manifold enhancement of Li-kinetics in FCC fullerene.

    PubMed

    Das, Deya; Han, Sang Soo; Lee, Kwang-Ryeol; Singh, Abhishek K

    2014-10-21

    The reduction of the diffusion energy barrier for Li in electrodes is one of the required criteria to achieve better performances in Li ion batteries. Using density functional theory based calculations, we report a pressure induced manifold enhancement of Li-kinetics in bulk FCC fullerene. Scanning of the potential energy surface reveals a diffusion path with a low energy barrier of 0.62 eV, which reduces further under the application of hydrostatic pressure. The pressure induced reduction in the diffusion barrier continues till a uniform volume strain of 17.7% is reached. Further enhancement of strain increases the barrier due to the repulsion caused by C-C bond formation between two neighbouring fullerenes. The decrease in the barrier is attributed to the combined effect of charge transfer triggered by the enhanced interaction of Li with the fullerene as well as the change in profile of the local potential, which becomes more attractive for Li. The lowering of the barrier leads to an enhancement of two orders of magnitude in Li diffusivity at room temperature making pressurized bulk fullerene a promising artificial solid electrolyte interface (SEI) for a faster rechargeable battery.

  13. Toward pressure-induced multiferroicity in PrMn2O5

    NASA Astrophysics Data System (ADS)

    Peng, W.; Balédent, V.; Chattopadhyay, S.; Lepetit, M.-B.; Yahia, G.; Colin, C. V.; Gooch, M. J.; Pasquier, C. R.; Auban-Senzier, P.; Greenblatt, M.; Foury-Leylekian, P.

    2017-08-01

    The series of multiferroics R Mn2O5 is extensively studied for its quasicollinear spin arrangement, which results in an electrical polarization according to the exchange-striction model. Variations of the interatomic distances modified by the external pressure can strongly influence the multiferroic properties. Understanding this influence is of great importance, especially for the future realization of multiferroic devices. As PrMn2O5 is paraelectric at ambient pressure, it is the most suitable candidate to search for pressure induced multiferroicity. In this paper, we report the emergence of a new pressure induced magnetic phase in PrMn2O5 determined by powder neutron diffraction under pressure. This new magnetic phase presenting at relatively low pressure becomes completely exclusive at 8 GPa. The determination of its magnetic structure has thus been possible for the first time. More importantly, the magnetic structure stabilized under pressure should induce a strong spontaneous electric polarization due to the nearly perfect collinearity of the Mn3 + and Mn4 + spins.

  14. An application of a polytope (4D-polyhedron) concept for the description of polymorphic transitions: Iron martensite and solid oxygen

    NASA Astrophysics Data System (ADS)

    Kraposhin, V. S.; Pankova, M. N.; Talis, A. L.; Freiman, Yu. A.

    2003-10-01

    A polymorphic transformation between BCC and FCC phases can be described in the framework of the root lattice E8 in a 8D-space as the hypothetical praphase with symmetry group playing a role of the supergroup for both participants of the transformation. The special subset of vectors of the E8 and coinciding topologically with the unit cell of the A15 structure (Cr3Si-type) in the 3D Euclidian space was found, this subset can be regarded as an intermediate configuration during transformation between FCC and BCC structures. The proposed description of the polymorphic transformation is supported by experimentally observed habite planes of martensite in iron based alloys and by the existence ofthe A15-phase in the solid oxygen.

  15. Heating- and pressure-induced transformations in amorphous and hexagonal ice: A computer simulation study using the TIP4P/2005 model

    NASA Astrophysics Data System (ADS)

    Engstler, Justin; Giovambattista, Nicolas

    2017-08-01

    We characterize the phase behavior of glassy water by performing extensive out-of-equilibrium molecular dynamics simulations using the TIP4P/2005 water model. Specifically, we study (i) the pressure-induced transformations between low-density (LDA) and high-density amorphous ice (HDA), (ii) the pressure-induced amorphization (PIA) of hexagonal ice (Ih), (iii) the heating-induced LDA-to-HDA transformation at high pressures, (iv) the heating-induced HDA-to-LDA transformation at low and negative pressures, (v) the glass transition temperatures of LDA and HDA as a function of pressure, and (vi) the limit of stability of LDA upon isobaric heating and isothermal decompression (at negative pressures). These transformations are studied systematically, over a wide range of temperatures and pressures, allowing us to construct a P-T phase diagram for glassy TIP4P/2005 water. Our results are in qualitative agreement with experimental observations and with the P-T phase diagram obtained for glassy ST2 water that exhibits a liquid-liquid phase transition and critical point. We also discuss the mechanism for PIA of ice Ih and show that this is a two-step process where first, the hydrogen-bond network (HBN) is distorted and then the HBN abruptly collapses. Remarkably, the collapse of the HB in ice Ih occurs when the average molecular orientations order, a measure of the tetrahedrality of the HBN, is of the same order as in LDA, suggesting a common mechanism for the LDA-to-HDA and Ih-to-HDA transformations.

  16. Structural and electronic phase transitions of ThS2 from first-principles calculations

    DOE PAGES

    Guo, Yongliang; Wang, Changying; Qiu, Wujie; ...

    2016-10-07

    Performed a systematic study using first-principles methods of the pressure-induced structural and electronic phase transitions in ThS2, which may play an important role in the next generation nuclear energy fuel technology.

  17. Pressure-induced stiffness of Au nanoparticles to 71 GPa under quasi-hydrostatic loading

    NASA Astrophysics Data System (ADS)

    Hong, Xinguo; Duffy, Thomas S.; Ehm, Lars; Weidner, Donald J.

    2015-12-01

    The compressibility of nanocrystalline gold (n-Au, 20 nm) has been studied by x-ray total scattering using high-energy monochromatic x-rays in the diamond anvil cell under quasi-hydrostatic conditions up to 71 GPa. The bulk modulus, K 0, of the n-Au obtained from fitting to a Vinet equation of state is ~196(3) GPa, which is about 17% higher than for the corresponding bulk materials (K 0: 167 GPa). At low pressures (<7 GPa), the compression behavior of n-Au shows little difference from that of bulk Au. With increasing pressure, the compressive behavior of n-Au gradually deviates from the equation of state (EOS) of bulk gold. Analysis of the pair distribution function, peak broadening and Rietveld refinement reveals that the microstructure of n-Au is nearly a single-grain/domain at ambient conditions, but undergoes substantial pressure-induced reduction in grain size until 10 GPa. The results indicate that the nature of the internal microstructure in n-Au is associated with the observed EOS difference from bulk Au at high pressure. Full-pattern analysis confirms that significant changes in grain size, stacking faults, grain orientation and texture occur in n-Au at high pressure. We have observed direct experimental evidence of a transition in compressional mechanism for n-Au at ~20 GPa, i.e. from a deformation dominated by nucleation and motion of lattice dislocations (dislocation-mediated) to a prominent grain boundary mediated response to external pressure. The internal microstructure inside the nanoparticle (nanocrystallinity) plays a critical role for the macro-mechanical properties of nano-Au.

  18. Zeta-Fe2O3 – A new stable polymorph in iron(III) oxide family

    PubMed Central

    Tuček, Jiří; Machala, Libor; Ono, Shigeaki; Namai, Asuka; Yoshikiyo, Marie; Imoto, Kenta; Tokoro, Hiroko; Ohkoshi, Shin-ichi; Zbořil, Radek

    2015-01-01

    Iron(III) oxide shows a polymorphism, characteristic of existence of phases with the same chemical composition but distinct crystal structures and, hence, physical properties. Four crystalline phases of iron(III) oxide have previously been identified: α-Fe2O3 (hematite), β-Fe2O3, γ-Fe2O3 (maghemite), and ε-Fe2O3. All four iron(III) oxide phases easily undergo various phase transformations in response to heating or pressure treatment, usually forming hexagonal α-Fe2O3, which is the most thermodynamically stable Fe2O3 polymorph under ambient conditions. Here, from synchrotron X-ray diffraction experiments, we report the formation of a new iron(III) oxide polymorph that we have termed ζ-Fe2O3 and which evolved during pressure treatment of cubic β-Fe2O3 ( space group) at pressures above 30 GPa. Importantly, ζ-Fe2O3 is maintained after pressure release and represents the first monoclinic Fe2O3 polymorph (I2/a space group) that is stable at atmospheric pressure and room temperature. ζ-Fe2O3 behaves as an antiferromagnet with a Néel transition temperature of ~69 K. The complex mechanism of pressure-induced transformation of β-Fe2O3, involving also the formation of Rh2O3-II-type Fe2O3 and post-perovskite-Fe2O3 structure, is suggested and discussed with respect to a bimodal size distribution of precursor nanoparticles. PMID:26469883

  19. Electronic structure of carbon dioxide under pressure and insights into the molecular-to-nonmolecular transition

    PubMed Central

    Shieh, Sean R.; Jarrige, Ignace; Wu, Min; Hiraoka, Nozomu; Tse, John S.; Mi, Zhongying; Kaci, Linada; Jiang, Jian-Zhong; Cai, Yong Q.

    2013-01-01

    Knowledge of the high-pressure behavior of carbon dioxide (CO2), an important planetary material found in Venus, Earth, and Mars, is vital to the study of the evolution and dynamics of the planetary interiors as well as to the fundamental understanding of the C–O bonding and interaction between the molecules. Recent studies have revealed a number of crystalline polymorphs (CO2-I to -VII) and an amorphous phase under high pressure–temperature conditions. Nevertheless, the reported phase stability field and transition pressures at room temperature are poorly defined, especially for the amorphous phase. Here we shed light on the successive pressure-induced local structural changes and the molecular-to-nonmolecular transition of CO2 at room temperature by performing an in situ study of the local electronic structure using X-ray Raman scattering, aided by first-principle exciton calculations. We show that the transition from CO2-I to CO2-III was initiated at around 7.4 GPa, and completed at about 17 GPa. The present study also shows that at ∼37 GPa, molecular CO2 starts to polymerize to an extended structure with fourfold coordinated carbon and minor CO3 and CO-like species. The observed pressure is more than 10 GPa below previously reported. The disappearance of the minority species at 63(±3) GPa suggests that a previously unknown phase transition within the nonmolecular phase of CO2 has occurred. PMID:24167283

  20. Quasi-dynamic pressure and temperature initiated β<-->δ solid phase transitions in HMX

    NASA Astrophysics Data System (ADS)

    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.

  1. TRPV4 participates in pressure-induced inhibition of renin secretion by juxtaglomerular cells.

    PubMed

    Seghers, François; Yerna, Xavier; Zanou, Nadège; Devuyst, Olivier; Vennekens, Rudi; Nilius, Bernd; Gailly, Philippe

    2016-12-15

    Increase in blood pressure in the renal afferent arteriole is known to induce an increase in cytosolic calcium concentration ([Ca(2+) ]i ) of juxtaglomerular (JG) cells and to result in a decreased secretion of renin. Mechanical stimulation of As4.1 JG cells induces an increase in [Ca(2+) ]i that is inhibited by HC067047 and RN1734, two inhibitors of TRPV4, or by siRNA-mediated repression of TRPV4. Inhibition of TRPV4 impairs pressure-induced decrease in renin secretion. Compared to wild-type mice, Trpv4(-/-) mice present increased resting plasma levels of renin and aldosterone and present a significantly altered pressure-renin relationship. We suggest that TRPV4 channel participates in mechanosensation at the juxtaglomerular apparatus. The renin-angiotensin system is a crucial blood pressure regulation system. It consists of a hormonal cascade where the rate-limiting enzyme is renin, which is secreted into the blood flow by renal juxtaglomerular (JG) cells in response to low pressure in the renal afferent arteriole. In contrast, an increase in blood pressure results in a decreased renin secretion. This is accompanied by a transitory increase in [Ca(2+) ]i of JG cells. The inverse relationship between [Ca(2+) ]i and renin secretion has been called the 'calcium paradox' of renin release. How increased pressure induces a [Ca(2+) ]i transient in JG cells, is however, unknown. We observed that [Ca(2+) ]i transients induced by mechanical stimuli in JG As4.1 cells were completely abolished by HC067047 and RN1734, two inhibitors of TRPV4. They were also reduced by half by siRNA-mediated repression of TRPV4 but not after repression or inhibition of TRPV2 or Piezo1 ion channels. Interestingly, the stimulation of renin secretion by the adenylate cyclase activator forskolin was totally inhibited by cyclic stretching of the cells. This effect was mimicked by stimulation with GSK1016790A and 4αPDD, two activators of TRPV4 and inhibited in the presence of HC067047. Moreover, in

  2. Elastic behavior and pressure-induced structure evolution of topaz up to 45 GPa

    NASA Astrophysics Data System (ADS)

    Gatta, G. D.; Morgenroth, W.; Dera, P.; Petitgirard, S.; Liermann, H.-P.

    2014-09-01

    The behavior of a natural topaz, Al2.00Si1.05O4.00(OH0.26F1.75), has been investigated by means of in situ single-crystal synchrotron X-ray diffraction up to 45 GPa. No phase transition or change in the compressional regime has been observed within the pressure-range investigated. The compressional behavior was described with a third-order Birch-Murnaghan equation of state (III-BM-EoS). The III-BM-EoS parameters, simultaneously refined using the data weighted by the uncertainties in P and V, are as follows: K V = 158(4) GPa and K V ' = 3.3(3). The confidence ellipse at 68.3 % (Δχ2 = 2.30, 1σ) was calculated starting from the variance-covariance matrix of K V and K' obtained from the III-BM-EoS least-square procedure. The ellipse is elongated with a negative slope, indicating a negative correlation of the parameters K V and K V ', with K V = 158 ± 6 GPa and K V ' = 3.3 ± 4. A linearized III-BM-EoS was used to obtain the axial-EoS parameters (at room- P), yielding: K( a) = 146(5) GPa [ β a = 1/(3 K( a)) = 0.00228(6) GPa-1] and K'( a) = 4.6(3) for the a-axis; K( b) = 220(4) GPa [ β b = 0.00152(4) GPa-1] and K'( b) = 2.6(3) for the b-axis; K( c) = 132(4) GPa [ β c = 0.00252(7) GPa-1] and K'( c) = 3.3(3) for the c-axis. The elastic anisotropy of topaz at room- P can be expressed as: K( a): K( b): K( c) = 1.10:1.67:1.00 ( β a: β b: β c = 1.50:1.00:1.66). A series of structure refinements have been performed based on the intensity data collected at high pressure, showing that the P-induced structure evolution at the atomic scale is mainly represented by polyhedral compression along with inter-polyhedral tilting. A comparative analysis of the elastic behavior and P/ T-stability of topaz polymorphs and "phase egg" (i.e., AlSiO3OH) is carried out.

  3. Low-temperature polymorphic phase transition in a crystalline tripeptide L-Ala-L-Pro-Gly·H2O revealed by adiabatic calorimetry.

    PubMed

    Markin, Alexey V; Markhasin, Evgeny; Sologubov, Semen S; Ni, Qing Zhe; Smirnova, Natalia N; Griffin, Robert G

    2015-02-05

    We demonstrate application of precise adiabatic vacuum calorimetry to observation of phase transition in the tripeptide L-alanyl-L-prolyl-glycine monohydrate (APG) from 6 to 320 K and report the standard thermodynamic properties of the tripeptide in the entire range. Thus, the heat capacity of APG was measured by adiabatic vacuum calorimetry in the above temperature range. The tripeptide exhibits a reversible first-order solid-to-solid phase transition characterized by strong thermal hysteresis. We report the standard thermodynamic characteristics of this transition and show that differential scanning calorimetry can reliably characterize the observed phase transition with <5 mg of the sample. Additionally, the standard entropy of formation from the elemental substances and the standard entropy of hypothetical reaction of synthesis from the amino acids at 298.15 K were calculated for the studied tripeptide.

  4. Low-Temperature Polymorphic Phase Transition in a Crystalline Tripeptide l-Ala-l-Pro-Gly·H2O Revealed by Adiabatic Calorimetry

    PubMed Central

    Markin, Alexey V.; Markhasin, Evgeny; Sologubov, Semen S.; Ni, Qing Zhe; Smirnova, Natalia N.; Griffin, Robert G.

    2015-01-01

    We demonstrate application of precise adiabatic vacuun calorimetry to observation of phase transition in the tripeptide l-alanyl-l-prolyl-glycine monohydrate (APG) from 6 to 320 K and report the standard thermodynamic properties of the tripeptide in the entire range. Thus, the heat capacity of APG was measured by adiabatic vacuun calorimetry in the above temperature range. The tripeptide exhibits a reversible first-order solid-to-solid phase transition characterized by strong thermal hysteresis. We report the standard thermodynamic characteristics of this transition and show that differential scanning calorimetry can reliably characterize the observed phase transition with <5 mg of the sample. Additionally, the standard entropy of formation from the elemental substances and the standard entropy of hypothetical reaction of synthesis from the amino acids at 298.15 K were calculated for the studied tripeptide. PMID:25588051

  5. Pressure-induced polymerization of acetylene: Structure-directed stereoselectivity and a possible route to graphane

    DOE PAGES

    Sun, Jiangman; Dong, Xiao; Wang, Yajie; ...

    2017-05-02

    Geometric isomerism in polyacetylene is a basic concept in chemistry textbooks. Polymerization to cis-isomer is kinetically preferred at low temperature, not only in the classic catalytic reaction in solution but also, unexpectedly, in the crystalline phase when it is driven by external pressure without a catalyst. Until now, no perfect reaction route has been proposed for this pressure-induced polymerization. Using in situ neutron diffraction and meta-dynamic simulation, we discovered that under high pressure, acetylene molecules react along a specific crystallographic direction that is perpendicular to those previously proposed. Moreover, following this route produces a pure cis-isomer and more surprisingly, predictsmore » that graphane is the final product. Experimentally, polycyclic polymers with a layered structure were identified in the recovered product by solid-state nuclear magnetic resonance and neutron pair distribution functions, which indicates the possibility of synthesizing graphane under high pressure.« less

  6. Measurement of radiation-pressure-induced optomechanical dynamics in a suspended Fabry-Perot cavity

    SciTech Connect

    Corbitt, Thomas; Ottaway, David; Innerhofer, Edith; Pelc, Jason; Mavalvala, Nergis

    2006-08-15

    We report on experimental observation of radiation-pressure induced effects in a high-power optical cavity. These effects play an important role in next-generation gravitational wave detectors, as well as in quantum nondemolition interferometers. We measure the properties of an optical spring, created by coupling of an intense laser field to the pendulum mode of a suspended mirror, and also the parametric instability (PI) that arises from the coupling between acoustic modes of the cavity mirrors and the cavity optical mode. We measure an unprecedented optical rigidity of K=(3.08{+-}0.09)x10{sup 4} N/m, corresponding to an optical rigidity that is 6000 times stiffer than the mechanical stiffness, and PI strength R{approx_equal}3. We measure the unstable nature of the optical spring resonance, and demonstrate that the PI can be stabilized by feedback to the frequency of the laser source.

  7. A method for reducing pressure-induced deformation in silicone microfluidics

    PubMed Central

    Inglis, David W.

    2010-01-01

    Poly(dimethylsiloxane) or PDMS is an excellent material for replica molding, widely used in microfluidics research. Its low elastic modulus, or high deformability, assists its release from challenging molds, such as those with high feature density, high aspect ratios, and even negative sidewalls. However, owing to the same properties, PDMS-based microfluidic devices stretch and change shape when fluid is pushed or pulled through them. This paper shows how severe this change can be and gives a simple method for limiting this change that sacrifices few of the desirable characteristics of PDMS. A thin layer of PDMS between two rigid glass substrates is shown to drastically reduce pressure-induced shape changes while preserving deformability during mold separation and gas permeability. PMID:20697573

  8. Pressure-induced absorption coefficients for radiative transfer calculations in Titan's atmosphere

    NASA Technical Reports Server (NTRS)

    Courtin, Regis

    1988-01-01

    The semiempirical theory of Birnbaum and Cohen (1976) is used to calculate the FIR pressure-induced absorption (PIA) spectra of N2, CH4, N2 + Ar, N2 + CH4, and N2 + H2 under conditions like those in the Titan troposphere. The results are presented graphically and compared with published data from laboratory measurements of PIA in the same gases and mixtures (Dagg et al., 1986; Dore et al., 1986). Good agreement is obtained, with only a slight underestimation of PIA at 300-400/cm in the case of CH4. The absorption coefficients are presented in tables, and it is suggested that the present findings are of value for evaluating the effects of tropospheric clouds on the Titan FIR spectrum and studying the greenhouse effect near the Titan surface.

  9. Suckdown, fountain lift, and pressures induced on several tandem jet V/STOL configurations

    NASA Technical Reports Server (NTRS)

    Bellavia, David C.; Wardwell, Douglas A.; Corsiglia, Victor R.; Kuhn, Richard E.

    1991-01-01

    As part of a program to improve the methods for predicting the suckdown and hot gas ingestion for jet V/STOL aircraft in ground effect, a data base is being created that provides a systematic variation of parameters so that a new empirical prediction procedure can be developed. The first series of tests in this program was completed. Suckdown, fountain lift, and pressures induced on several two-jet V/STOL configurations are described. It is one of three reports that present the data obtained from tests conducted at Lockheed Aeronautical Systems-Rye Canyon Facility and in the High Bay area of the 40 by 80 foot wind tunnel complex at NASA Ames Research Center.

  10. Pressure-induced magnetic order in FeSe: A muon spin rotation study

    NASA Astrophysics Data System (ADS)

    Khasanov, Rustem; Guguchia, Zurab; Amato, Alex; Morenzoni, Elvezio; Dong, Xiaoli; Zhou, Fang; Zhao, Zhongxian

    2017-05-01

    The magnetic order induced by the pressure was studied in FeSe by means of muon spin rotation (μ SR ) technique. By following the evolution of the oscillatory part of the μ SR signal as a function of angle between the initial muon spin polarization and 101 axis of the studied FeSe sample, it was found that the pressure-induced magnetic order in FeSe corresponds either to the collinear (single-stripe) antiferromagnetic order as observed in parent compounds of various FeAs-based superconductors or to the bi-collinear order as obtained in the FeTe system, but with the Fe spins turned by 45o within the a b plane. The value of the magnetic moment per Fe atom was estimated to be ≃0.13 -0.14 μB at p ≃1.9 GPa.

  11. Kinetics of microstructure formation of high-pressure induced gel from a whey protein isolate

    NASA Astrophysics Data System (ADS)

    He, Jin-Song; Yang, Hongwei; Zhu, Wanpeng; Mu, Tai-Hua

    2010-03-01

    The kinetic process of pressure-induced gelation of whey protein isolate (WPI) solutions was studied using in situ light scattering. The relationship of the logarithm of scattered light intensity (I) versus time (t) was linear after the induced time and could be described by the Cahn-Hilliard linear theory. With increasing time, the scattered intensity deviated from the exponential relationship, and the time evolution of the scattered light intensity maximum Im and the corresponding wavenumber qm could be described in terms of the power-law relationship as Im~fβ and qm~f-α, respectively. These results indicated that phase separation occurred during the gelation of WPI solutions under high pressure.

  12. Pressure-Induced Polymerization of Acetylene: Structure-Directed Stereoselectivity and a Possible Route to Graphane.

    PubMed

    Sun, Jiangman; Dong, Xiao; Wang, Yajie; Li, Kuo; Zheng, Haiyan; Wang, Lijuan; Cody, George D; Tulk, Christopher A; Molaison, Jamie J; Lin, Xiaohuan; Meng, Yufei; Jin, Changqing; Mao, Ho-Kwang

    2017-06-01

    Geometric isomerism in polyacetylene is a basic concept in chemistry textbooks. Polymerization to cis-isomer is kinetically preferred at low temperature, not only in the classic catalytic reaction in solution but also, unexpectedly, in the crystalline phase when it is driven by external pressure without a catalyst. Until now, no perfect reaction route has been proposed for this pressure-induced polymerization. Using in situ neutron diffraction and meta-dynamic simulation, we discovered that under high pressure, acetylene molecules react along a specific crystallographic direction that is perpendicular to those previously proposed. Following this route produces a pure cis-isomer and more surprisingly, predicts that graphane is the final product. Experimentally, polycyclic polymers with a layered structure were identified in the recovered product by solid-state nuclear magnetic resonance and neutron pair distribution functions, which indicates the possibility of synthesizing graphane under high pressure. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Pressure-induced absorption by H2 in the atmospheres of Jupiter and Saturn

    NASA Technical Reports Server (NTRS)

    Martin, T. Z.; Cruikshank, D. P.; Pilcher, C. B.; Sinton, W. M.

    1976-01-01

    Observations of the S(1) line of the pressure-induced fundamental band of H2 in the spectra of Saturn and Jupiter are analyzed by comparing the observed line shape with predictions of both a reflecting-layer model and a homogeneous-scattering model of the atmospheres. Upper and lower limits are derived for the values of relative intensity that occur between 5000 and 5100 kaysers, the percent absorption due to H2 at 5100 kaysers is estimated, and it is established that methane and ammonia cannot account for the broad absorption attributed to hydrogen. The comparison with the model atmospheres shows that the reflecting-layer model appears to give the best fit to the Saturn line profile for temperatures near 150 K, while both models provide good fits to the Jupiter data, but for widely differing temperatures. Difficulties encountered in determining the true continuum level, especially for Jupiter, are discussed.

  14. Pressure-induced amorphization of a dense coordination polymer and its impact on proton conductivity

    SciTech Connect

    Umeyama, Daiki; Hagi, Keisuke; Ogiwara, Naoki; Horike, Satoshi E-mail: kitagawa@icems.kyoto-u.ac.jp; Tassel, Cedric; Kageyama, Hiroshi; Higo, Yuji; Kitagawa, Susumu E-mail: kitagawa@icems.kyoto-u.ac.jp

    2014-12-01

    The proton conductivity of a dense coordination polymer (CP) was investigated under high-pressure conditions. Impedance measurements under high pressures revealed that the proton conductivity of the CP decreased more than 1000-fold at pressures of 3–7 GPa and that the activation energy for proton conduction almost doubled compared with that at ambient pressure. A synchrotron X-ray study under high pressure identified the amorphization process of the CP during compression, which rationally explains the decrease in conductivity and increase in activation energy. This phenomenon is categorized as reversible pressure-induced amorphization of a dense CP and is regarded as a demonstration of the coupling of the mechanical and electrical properties of a CP.

  15. Pressure-induced collapse of ice clathrate and hexagonal ice mixtures formed by freezing.

    PubMed

    Andersson, Ove; Johari, G P

    2009-09-21

    We report thermal conductivity kappa measurements of the pressure-induced collapse of two mixtures of ice and tetrahydrofuran (THF) clathrate hydrate formed by freezing aqueous solutions, THF23 H(2)O and THF20 H(2)O, one containing twice as much excess water than the other. On pressurizing, kappa of the solid mixture first decreases at the onset pressure of approximately 0.8 GPa, as occurs for collapse of pure ice, reaches a local minimum at a pressure of approximately 1.0 GPa, and then increases as occurs for the collapse of the pure clathrate THF17 H(2)O. This shows that in the apparently homogeneous mixture, the ice and the clathrate collapse as if the two were in a mechanically mixed state. The manner in which the clathrate aggregate can arrange in the solid indicates that ice occupies the interstitial space in the tightly packed aggregates and H(2)O molecules belonging to the lattice of one form hydrogen bond with that of the other, a feature that is preserved in their collapsed states. On decompression, the original clathrate is partially recovered in the THF20 H(2)O mixture, but the collapsed ice does not transform to the low density amorph. We surmise that on irreversible transformation to the original clathrate, the aggregates expand. Any pressure thus exerted on the small domains of the collapsed ice with a hydrogen bonded interface with the clathrate aggregates could prevent it from transforming to the low density amorph. Measurements of kappa are useful in investigating structural collapse of crystals when dilatometry is unable to do so, as kappa seems to be more sensitive to pressure-induced changes than the volume.

  16. Pressure-induced maturation of endothelial cells on newborn mouse carotid arteries

    PubMed Central

    Flavahan, Sheila; Mozayan, Mansoor M.; Lindgren, Isa

    2013-01-01

    Experiments investigated maturation of endothelial function in the postnatal period. Carotid arteries isolated from newborn (postnatal day 1, P1) to P21 mice were assessed in myographs at transmural pressure (PTM) of 20 mmHg (P1 blood pressure, BP). Acetylcholine was ineffective in P1 but powerfully dilated P7 arteries, whereas NO-donor DEA-NONOate caused similar dilation at P1 and P7. Dilation to acetylcholine at P7 was abolished by inhibition of NO synthase (NOS) (l-NAME) or of phosphoinositide-3-kinase (PI3K) (wortmannin, LY294002). Endothelial NOS (eNOS) expression decreased in P7 compared with P1 arteries, although acetylcholine increased PO4-eNOS-Ser1177 in P7 but not in P1 arteries. Endothelial maturation may therefore reflect increased signaling through PI3K, Akt, and eNOS. Systemic BP increases dramatically in the early postnatal period. After exposing P1 arteries to transient increased PTM (50 mmHg, 60 min), acetylcholine caused powerful dilation and increased PO4-eNOS-Ser1177. Pressure-induced rescue of acetylcholine dilation was abolished by PI3K or NOS inhibition. Transient increased PTM did not affect dilation at P7, or dilation to NO-donor in P1 arteries. Width of endothelial adherens junctions (VE-cadherin immunofluorescence) increased significantly from P1 to P7, and in P1 arteries exposed to transient increased PTM. A function-blocking antibody to VE-cadherin reduced the pressure-induced rescue of acetylcholine responses at P1, and the dilation to acetylcholine in P7 arteries. Therefore, maturation of newborn endothelium dilator function may be induced by increasing BP in the postnatal period. Furthermore, this may be mediated by VE-cadherin signaling at adherens junctions. Interruption of this maturation pathway may contribute to developmental and adult vascular diseases. PMID:23709593

  17. Arterial Blood Pressure Induces Transient C4b-Binding Protein in Human Saphenous Vein Grafts.

    PubMed

    Kupreishvili, Koba; Meischl, Christof; Vonk, Alexander B A; Stooker, Wim; Eijsman, Leon; Blom, Anna M; Quax, Paul H A; van Hinsbergh, Victor W M; Niessen, Hans W M; Krijnen, Paul A J

    2017-05-01

    Complement is an important mediator in arterial blood pressure-induced vein graft failure. Previously, we noted activation of cell protective mechanisms in human saphenous veins too. Here we have analyzed whether C4b-binding protein (C4bp), an endogenous complement inhibitor, is present in the vein wall. Human saphenous vein segments obtained from patients undergoing coronary artery bypass grafting (n = 55) were perfused in vitro at arterial blood pressure with either autologous blood for 1, 2, 4, or 6 hr or with autologous blood supplemented with reactive oxygen species scavenger N-acetylcysteine. The segments were subsequently analyzed quantitatively for presence of C4bp and complement activation product C3d using immunohistochemistry. Perfusion induced deposition of C3d and C4bp within the media of the vessel wall, which increased reproducibly and significantly over a period of 4 hr up to 3.8% for C3d and 81% for C4bp of the total vessel area. Remarkably after 6 hr of perfusion, the C3d-positive area decreased significantly to 1.3% and the C4bp-positive area to 19% of the total area of the vein. The areas positive for both C4bp and C3d were increased in the presence of N-acetylcysteine. Exposure to arterial blood pressure leads to a transient presence of C4bp in the vein wall. This may be part of a cell-protective mechanism to counteract arterial blood pressure-induced cellular stress and inflammation in grafted veins. Copyright © 2017 Elsevier Inc. All rights reserved.

  18. Parallel molecular dynamics simulations of pressure-induced structural transformations in cadmium selenide nanocrystals

    NASA Astrophysics Data System (ADS)

    Lee, Nicholas Jabari Ouma

    Parallel molecular dynamics (MD) simulations are performed to investigate pressure-induced solid-to-solid structural phase transformations in cadmium selenide (CdSe) nanorods. The effects of the size and shape of nanorods on different aspects of structural phase transformations are studied. Simulations are based on interatomic potentials validated extensively by experiments. Simulations range from 105 to 106 atoms. These simulations are enabled by highly scalable algorithms executed on massively parallel Beowulf computing architectures. Pressure-induced structural transformations are studied using a hydrostatic pressure medium simulated by atoms interacting via Lennard-Jones potential. Four single-crystal CdSe nanorods, each 44A in diameter but varying in length, in the range between 44A and 600A, are studied independently in two sets of simulations. The first simulation is the downstroke simulation, where each rod is embedded in the pressure medium and subjected to increasing pressure during which it undergoes a forward transformation from a 4-fold coordinated wurtzite (WZ) crystal structure to a 6-fold coordinated rocksalt (RS) crystal structure. In the second so-called upstroke simulation, the pressure on the rods is decreased and a reverse transformation from 6-fold RS to a 4-fold coordinated phase is observed. The transformation pressure in the forward transformation depends on the nanorod size, with longer rods transforming at lower pressures close to the bulk transformation pressure. Spatially-resolved structural analyses, including pair-distributions, atomic-coordinations and bond-angle distributions, indicate nucleation begins at the surface of nanorods and spreads inward. The transformation results in a single RS domain, in agreement with experiments. The microscopic mechanism for transformation is observed to be the same as for bulk CdSe. A nanorod size dependency is also found in reverse structural transformations, with longer nanorods transforming more

  19. Air- and Self-Broadened Half Widths, Pressure-Induced Shifts, and Line Mixing in the Nu(sub 2) Band of (12)CH4

    NASA Technical Reports Server (NTRS)

    Smith, M. A. H.; Benner, D. Chris; Pedroi-Cross, A.; Devi, V. Malathy

    2013-01-01

    Lorentz self- and air-broadened half width and pressure-induced shift coefficients and their dependences on temperature have been measured from laboratory absorption spectra for nearly 130 transitions in the nu(sub 2) band of (12)CH4. In addition line mixing coefficients (using the relaxation matrix element formalism) for both self- and airbroadening were experimentally determined for the first time for a small number of transitions in this band. Accurate line positions and absolute line intensities were also determined. These parameters were obtained by analyzing high-resolution (approx. 0.003 to 0.01 per cm) laboratory spectra of high-purity natural CH4 and air-broadened CH4 recorded at temperatures between 226 and 297 K using the McMath-Pierce Fourier transform spectrometer (FTS) located at the National Solar Observatory on Kitt Peak, Arizona. A multispectrum nonlinear least squares technique was used to fit short (5-15 per cm) spectral intervals in 24-29 spectra simultaneously. Parameters were determined for nu(sub 2) transitions up to J" = 16. The variations of the measured broadening and shift parameters with the rotational quantum number index and tetrahedral symmetry species are examined. The present results are also compared with previous measurements available in the literature.

  20. Air- and Self-Broadened Half Widths, Pressure-Induced Shifts, and Line Mixing in the Nu(sub 2) Band of (12)CH4

    NASA Technical Reports Server (NTRS)

    Smith, M. A. H.; Benner, D. Chris; Pedroi-Cross, A.; Devi, V. Malathy

    2013-01-01

    Lorentz self- and air-broadened half width and pressure-induced shift coefficients and their dependences on temperature have been measured from laboratory absorption spectra for nearly 130 transitions in the nu(sub 2) band of (12)CH4. In addition line mixing coefficients (using the relaxation matrix element formalism) for both self- and airbroadening were experimentally determined for the first time for a small number of transitions in this band. Accurate line positions and absolute line intensities were also determined. These parameters were obtained by analyzing high-resolution (approx. 0.003 to 0.01 per cm) laboratory spectra of high-purity natural CH4 and air-broadened CH4 recorded at temperatures between 226 and 297 K using the McMath-Pierce Fourier transform spectrometer (FTS) located at the National Solar Observatory on Kitt Peak, Arizona. A multispectrum nonlinear least squares technique was used to fit short (5-15 per cm) spectral intervals in 24-29 spectra simultaneously. Parameters were determined for nu(sub 2) transitions up to J" = 16. The variations of the measured broadening and shift parameters with the rotational quantum number index and tetrahedral symmetry species are examined. The present results are also compared with previous measurements available in the literature.

  1. Multispectrum Analysis of 12CH4 in the v4 Band: I. Air-Broadened Half Widths, Pressure-Induced Shifts, Temperature Dependences and Line Mixing

    NASA Technical Reports Server (NTRS)

    Smith, MaryAnn H.; Benner, D. Chris; Predoi-Cross, Adriana; Venkataraman, Malathy Devi

    2009-01-01

    Lorentz air-broadened half widths, pressure-induced shifts and their temperature dependences have been measured for over 430 transitions (allowed and forbidden) in the v4 band of (CH4)-12 over the temperature range 210 to 314 K. A multispectrum non linear least squares fitting technique was used to simultaneously fit a large number of high-resolution (0.006 to 0.01/cm) absorption spectra of pure methane and mixtures of methane diluted with dry air. Line mixing was detected for pairs of A-, E-, and F-species transitions in the P- and R-branch manifolds and quantified using the off-diagonal relaxation matrix elements formalism. The measured parameters are compared to air- and N2-broadened values reported in the literature for the v4 and other bands. The dependence of the various spectral line parameters upon the tetrahedral symmetry species and rotational quantum numbers of the transitions is discussed. All data used in the present work were recorded using the McMath-Pierce Fourier transform spectrometer located at the National Solar Observatory on Kitt Peak.

  2. Evolution of the superconductivity during the pressure-induced oxygen ordering process in oxygen-deficient REBa{sub 2}Cu{sub 3}O{sub 6+x} (RE = Y,Nd,La)

    SciTech Connect

    Fita, I.M.; Puzniak, R.; Doroshenko, N.A.; Dyakonov, V.P.; Wisniewski, A.; Szymczak, H.

    1999-11-01

    The pressure controlled oxygen reordering processes in REBa{sub 2}Cu{sub 3}O{sub 6+x}(RE = Y,Nd,La) causing the continuous charge transfer between the CuO{sub x} and CuO{sub 2} planes were investigated. The charge transfer results in the time evolution of superconductivity. A strong acceleration of ordering and disordering processes was found when the RE-ion size increases from Y to La. Pressure induced semiconductor-superconductor transition in LaBa{sub 2}Cu{sub 3}O{sub 6+x} resulted from the oxygen ordering is reported for the first time.

  3. Persistent Fe moments in the normal-state collapsed-tetragonal phase of the pressure-induced superconductor Ca0.67Sr0.33Fe2As2

    NASA Astrophysics Data System (ADS)

    Jeffries, J. R.; Butch, N. P.; Lipp, M. J.; Bradley, J. A.; Kirshenbaum, K.; Saha, S. R.; Paglione, J.; Kenney-Benson, C.; Xiao, Y.; Chow, P.; Evans, W. J.

    2014-10-01

    Using nonresonant Fe Kβ x-ray emission spectroscopy, we reveal that Sr substitution into CaFe2As2 decouples the Fe moment from the volume collapse transition, yielding a collapsed-tetragonal, paramagnetic normal state out of which superconductivity develops. X-ray diffraction measurements implicate the c-axis lattice parameter as the controlling criterion for the Fe moment, promoting a generic description for the appearance of pressure-induced superconductivity in the alkaline-earth-based 122 ferropnictides (AFe2As2). The evolution of Tc with pressure lends support to theories for superconductivity involving unconventional pairing mediated by magnetic fluctuations.

  4. Pressure-induced structural transformations in pure and Ru-doped 0.9PbZn1/3Nb2/3O3-0.1PbTiO3 near the morphotropic phase boundary

    NASA Astrophysics Data System (ADS)

    Waeselmann, N.; Maier, B. J.; Mihailova, B.; Angel, R. J.; Zhao, J.; Gospodinov, M.; Paulmann, C.; Ross, N.; Bismayer, U.

    2012-01-01

    Pressure-induced structural transformations in relaxor-based perovskite-type (ABO3) 0.9PbZn1/3Nb2/3O3-0.1PbTiO3 single crystals which have a very high piezoelectric response were studied by single-crystal x-ray diffraction and Raman spectroscopy at room temperature and pressures up to 18.1 GPa. Changes in the state of long-range order were observed near 1.0, 2.1, and 5.9 GPa. Initially, upon pressure increase, the ferroic deviation of the atomic positions from the cubic structure is reduced, but the ferroelectric twinning is enhanced, and near 1.0 GPa, the intrinsic ferroelectric multiphase domain pattern formed in the as-synthesized crystals is changed. At 2.1 GPa, the system undergoes a phase transition from a ferroelectric to a relaxor state, which exhibits an average cubic structure but still contains polar nanoregions. At 5.9 GPa, a reversible phase transition typical of Pb-based perovskite-type relaxors occurs, namely a cubic-to-antiferrodistortive phase transition resulting in a long-range order of antiphase octahedral tilts. On decompression, the ferroelectric state reappears below 2.1 GPa, and the local atomic structure is fully recovered at ambient pressure, but the final domain texture differs from the initial one. Ruthenium doping on the B site does not influence the pressure-induced structural transformations.

  5. MATERIALS THAT SHRINK ON HEATING: PRESSURE-INDUCED PHASE TRANSITIONS IN NEGATIVE THERMAL EXPANSION MATERIALS, AND THEIR ENERGETICS

    SciTech Connect

    Varga, Tamas

    2011-09-01

    Despite the fact that all chemical bonds expand on heating, a small class of materials shrinks when heated. These, so called negative thermal expansion (NTE) materials, are a unique class of materials with some exotic properties. The present chapter offers insight into the structural aspects of pressure- (or temperature-) induced phase transformations, and the energetics of those changes in these fascinating materials, in particular NTE compound cubic ZrW2O8, orthorhombic Sc2W3O12 and Sc2Mo3O12, as well as other members of the 'scandium tungstate family'. In subsequent sections, (i) combined in situ high-pressure synchrotron XRD and XAS studies of NTE material ZrW2O8; (ii) an in situ high-pressure synchrotron XRD study of Sc2W3O12, Sc2Mo3O12, and Al2W3O12; and (iii) thermochemical studies of the above materials are presented and discussed. In all of these studies, chemical bonds change, sometimes break and new ones form. Correlations between structure, chemistry, and energetics are revealed. It is also shown that (iv) NTE materials are good candidates as precursors to make novel solid state materials, such as the conducting Sc0.67WO4, using high-pressure, high-temperature synthesis, through modification of bonding and electronic structure, and thus provide vast opportunities for scientific exploration.

  6. Pressure-induced cation-cation bonding in V2O3

    SciTech Connect

    Bai, Ligang; Li, Quan; Corr, Serena A.; Pravica, Michael; Chen, Changfeng; Zhao, Yusheng; Sinogeikin, Stanislav V.; Meng, Yue; Park, Changyong; Shen, Guoyin

    2015-10-09

    A pressure-induced phase transition, associated with the formation of cation-cation bonding, occurs in V2O3 by combining synchroton x-ray diffraction in a diamond anvil cell and ab initio evolutionary calculations. The high-pressure phase has a monoclinic structure with a C2/c space group, and it is both energetically and dynamically stable at pressures above 47 GPa to at least 105 GPa. this phase transition can be viewed as a two-dimensional Peierls-like distortion, where the cation-cation dimer chains are connected along the c axis of the monoclinic cell. In conclusion, this finding provides insights into the interplay of electron correlation and lattice distortion in V2O3, and it may also help to understand novel properties of other early transition-metal oxides.

  7. Lower Blood Pressure-Induced Renal Hypoperfusion Promotes Cisplatin-Induced Nephrotoxicity.

    PubMed

    Mizuno, Tomohiro; Hayashi, Takahiro; Shimabukuro, Yuka; Murase, Maho; Hayashi, Hiroki; Ishikawa, Kazuhiro; Takahashi, Kazuo; Yuzawa, Yukio; Yamada, Shigeki; Nagamatsu, Tadashi

    2016-01-01

    Cisplatin-induced nephrotoxicity primarily occurs in the proximal tubules, and tubular injuries reduce glomerular filtration rates. Lower blood pressure causes renal hypoperfusion, which promotes ischemic acute kidney injury (AKI). Our study examined the relationship between lower blood pressure-induced renal hypoperfusion and cisplatin-induced nephrotoxicity. The relationship between cisplatin use and hypoalbuminemia is not clear. This study consisted of Japanese patients who received cisplatin as the first-line chemotherapy at Fujita Health University Hospital from April 2006 to December 2012. Hypoalbuminemia was defined as serum albumin levels ≤3.5 mg/dl. Patients who experienced lower blood pressure during chemotherapy were included in the lower blood pressure group (n = 229), and those who did not were included in the normal blood pressure group (n = 743). Total cisplatin dose in the normal blood pressure and lower blood pressure groups was 58.9 ± 23.8 and 55.0 ± 20.4 mg/m2, respectively. The rate of severe nephrotoxicity was higher and overall survival was shorter in the lower blood pressure group than in the normal blood pressure group. In a multivariable analysis, lower blood pressure significantly correlated with hypoalbuminemia. To prevent ischemic AKI, nutrition and cachexia controlling are important parts of cancer treatment. © 2016 S. Karger AG, Basel.

  8. Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide

    PubMed Central

    Zhang, Xinyu; Qin, Jiaqian; Liu, Hanyu; Zhang, Shiliang; Ma, Mingzhen; Luo, Wei; Liu, Riping; Ahuja, Rajeev

    2015-01-01

    We report on the prediction of the zinc-blende structure BP into a novel C2/m phase from 113 to 208 GPa which possesses zigzag phosphorus chain structure, followed by another P42/mnm structure above 208 GPa above using the particle-swarm search method. Strong electron-phonon coupling λ in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highest λ (0.56–0.61) value among them, leading to its high superconducting critical temperature Tc (9.4 K–11.5 K), which is comparable with the 4.5 K to 13 K value of black phosphorus phase I (orthorhombic, Cmca). This is the first system in the boron phosphides which shows superconductivity from the present theoretical calculations. Our results show that pressure-induced zigzag phosphorus chain in BP exhibit higher superconducting temperature TC, opening a new route to search and design new superconductor materials with zigzag phosphorus chains. PMID:25737341

  9. Finite element analysis of the pressure-induced deformation of Schlemm’s canal endothelial cells

    PubMed Central

    Vargas-Pinto, Rocio; Lai, Julia; Gong, Haiyan; Ethier, C. Ross

    2014-01-01

    The endothelial cells lining the inner wall of Schlemm’s canal (SC) in the eye are relatively unique in that they support a basal-to-apical pressure gradient that causes these cells to deform, creating giant vacuoles and transendothelial pores through which the aqueous humor flows. Glaucoma is associated with an increased resistance to this flow. We used finite element modeling and estimates of cell modulus made using atomic force microscopy to characterize the pressure-induced deformation of SC cells and to estimate the maximum pressure drop that SC cells can support. We examined the effects of cell geometry, cell stiffness, and the contribution of the cell cortex to support the pressure-generated load. We found that the maximum strain generated by this loading occurs at the points of cell–substrate attachment and that the cortex of the cells bears nearly all of this load. The ability of these cells to support a significant transcellular pressure drop is extremely limited (on the order of 5 mmHg or less) unless these cells either stiffen very considerably with increasing deformation or have substantial attachments to their substratum away from their periphery. This puts limits on the flow resistance that this layer can generate, which has implications regarding the site where the bulk of the flow resistance is generated in healthy and glaucomatous eyes. PMID:25516410

  10. Pressure-induced reversal between thermal contraction and expansion in ferroelectric PbTiO3

    PubMed Central

    Zhu, Jinlong; Zhang, Jianzhong; Xu, Hongwu; Vogel, Sven C.; Jin, Changqing; Frantti, Johannes; Zhao, Yusheng

    2014-01-01

    Materials with zero/near zero thermal expansion coefficients are technologically important for applications in thermal management and engineering. To date, this class of materials can only be produced by chemical routes, either by changing chemical compositions or by composting materials with positive and negative thermal expansion. Here, we report for the first time a physical route to achieve near zero thermal expansion through application of pressure. In the stability field of tetragonal PbTiO3 we observed pressure-induced reversals between thermal contraction and expansion between ambient pressure and 0.9 GPa. This hybrid behavior leads to a mathematically infinite number of crossover points in the pressure-volume-temperature space and near-zero thermal expansion coefficients comparable to or even smaller than those attained by chemical routes. The observed pressures for this unusual phenomenon are within a small range of 0.1–0.9 GPa, potentially feasible for designing stress-engineered materials, such as thin films and nano-crystals, for thermal management applications. PMID:24424396

  11. Pressure-induced reversal between thermal contraction and expansion in ferroelectric PbTiO3.

    PubMed

    Zhu, Jinlong; Zhang, Jianzhong; Xu, Hongwu; Vogel, Sven C; Jin, Changqing; Frantti, Johannes; Zhao, Yusheng

    2014-01-15

    Materials with zero/near zero thermal expansion coefficients are technologically important for applications in thermal management and engineering. To date, this class of materials can only be produced by chemical routes, either by changing chemical compositions or by composting materials with positive and negative thermal expansion. Here, we report for the first time a physical route to achieve near zero thermal expansion through application of pressure. In the stability field of tetragonal PbTiO3 we observed pressure-induced reversals between thermal contraction and expansion between ambient pressure and 0.9 GPa. This hybrid behavior leads to a mathematically infinite number of crossover points in the pressure-volume-temperature space and near-zero thermal expansion coefficients comparable to or even smaller than those attained by chemical routes. The observed pressures for this unusual phenomenon are within a small range of 0.1-0.9 GPa, potentially feasible for designing stress-engineered materials, such as thin films and nano-crystals, for thermal management applications.

  12. Pressure-induced frustration in charge ordered spinel AlV₂O₄.

    PubMed

    Kalavathi, S; Raju, Selva Vennila; Williams, Quentin; Sahu, P Ch; Sastry, V S; Sahu, H K

    2013-07-24

    AlV2O4 is the only spinel compound so far known that exists in the charge ordered state at room temperature. It is known to transform to a charge frustrated cubic spinel structure above 427 ° C. The presence of multivalent V ions in the pyrochlore lattice of the cubic spinel phase brings about the charge frustration that is relieved in the room temperature rhombohedral phase by the clustering of vanadium into a heptamer molecular unit along with a lone V atom. The present work is the first demonstration of pressure-induced frustration in the charge ordered state of AlV2O4. Synchrotron powder x-ray diffraction studies carried out at room temperature on AlV2O4 subjected to high pressure in a diamond anvil cell show that the charge ordered rhombohedral phase becomes unstable under the application of pressure and transforms to the frustrated cubic spinel structure. The frustration is found to be present even after pressure recovery. The possible role of pressure on vanadium t2g orbitals in understanding these observations is discussed.

  13. The pressure-induced, lactose-dependent changes in the composition and size of casein micelles.

    PubMed

    Wang, Pengjie; Jin, Shaoming; Guo, Huiyuan; Zhao, Liang; Ren, Fazheng

    2015-04-15

    The effects of lactose on the changes in the composition and size of casein micelles induced by high-pressure treatment and the related mechanism of action were investigated. Dispersions of ultracentrifuged casein micelle pellets with 0-10% (w/v) lactose were subjected to high pressure (400 MPa) at 20 °C for 40 min. The results indicated that the level of non-sedimentable caseins was positively related to the amount of lactose added prior to pressure treatment, and negatively correlated to the size. A mechanism for the pressure-induced, lactose-dependent changes in the casein micelles is proposed. Lactose inhibits the hydrophobic interactions between the micellar fragments during or after pressure release, through the hydrophilic layer formed by their hydrogen bonds around the micellar fragments. In addition, lactose does not favour the association between calcium and the casein aggregates after pressure release. Due to these two functions, lactose inhibited the formation of larger micelles after pressure treatment.

  14. Pressure-induced reversal between thermal contraction and expansion in ferroelectric PbTiO3

    NASA Astrophysics Data System (ADS)

    Zhu, Jinlong; Zhang, Jianzhong; Xu, Hongwu; Vogel, Sven C.; Jin, Changqing; Frantti, Johannes; Zhao, Yusheng

    2014-01-01

    Materials with zero/near zero thermal expansion coefficients are technologically important for applications in thermal management and engineering. To date, this class of materials can only be produced by chemical routes, either by changing chemical compositions or by composting materials with positive and negative thermal expansion. Here, we report for the first time a physical route to achieve near zero thermal expansion through application of pressure. In the stability field of tetragonal PbTiO3 we observed pressure-induced reversals between thermal contraction and expansion between ambient pressure and 0.9 GPa. This hybrid behavior leads to a mathematically infinite number of crossover points in the pressure-volume-temperature space and near-zero thermal expansion coefficients comparable to or even smaller than those attained by chemical routes. The observed pressures for this unusual phenomenon are within a small range of 0.1-0.9 GPa, potentially feasible for designing stress-engineered materials, such as thin films and nano-crystals, for thermal management applications.

  15. Preparation of monodisperse microspheres from the Laplace pressure induced droplet formation in micromolds

    NASA Astrophysics Data System (ADS)

    Choi, Chang-Hyung; Kim, Jongmin; Kang, Sung-Min; Lee, Jinkee; Lee, Chang-Soo

    2013-03-01

    Monodisperse microspheres play critical roles in many applications such as micro-electromechanical systems (MEMS), chemical release systems, optical materials and various biological applications. Although microfluidic systems have been developed for producing monodisperse microspheres, it still definitely requires pressure driven flow for continuous fluid injection as well as use of surfactant to achieve their uniformity. Here, we present a novel molding method that generates monodisperse microspheres through surface-tension-induced flow. Two immiscible fluids that consist of photocurable monomer and hydrophobic oil are sequentially applied onto the mold. The mold geometry results in Laplace pressure induced droplet formation, and these droplets formed are individually localized into each micromold. Photopolymerization of the droplets allow for the formation of polymer microspheres with narrow size distribution (CV =1.9%). We obtain the microspheres with diameter ranging from 20 to 300 μm by modulating mold dimensions. We provide a synthesis method to produce microspheres in micromolds for various reaction schemes: UV-polymerization, sol-gel reactions and colloidal assemblies.

  16. Pressure induced structural changes and gas diffusion pathways in monomeric fluorescent proteins

    NASA Astrophysics Data System (ADS)

    Bhandari, Yuba R.

    Fluorescent proteins (FPs) are extremely valuable biochemical markers which have found a wide range of applications in cellular and molecular biology research. The monomeric variants of red fluorescent proteins (RFPs), known as mFruits, have been especially valuable for in vivo applications in mammalian cell imaging. Fluorescent proteins consist of a chromophore caged in the beta-barrel protein scaffold. The photophysical properties of an FP is determined by its chromophore structure and its interactions with the protein barrel. Application of hydrostatic pressure on FPs results in the modification of the chromophore environment which allows a systematic study of the role of the protein-chromophore interactions on photophysical properties of FPs. Using Molecular Dynamics (MD) computer simulations, I investigated the pressure induced structural changes in the monomeric variants mCherry, mStrawberry, and Citrine. The results explain the molecular basis for experimentally observed pressure responses among FP variants. It is found that the barrel flexibility, hydrogen bonding interactions and chromophore planarity of the FPs can be correlated to their contrasting photophysical properties at vaious pressures. I also investigated the oxygen diffusion pathways in mOrange and mOrange2 which exhibit marked differences in oxygen sensitivities as well as photostability. Such computational identifications of structural changes and oxygen diffusion pathways are important in guiding mutagenesis efforts to design fluorescent proteins with improved photophysical properties.

  17. Isoproterenol attenuates high vascular pressure-induced permeability increases in isolated rat lungs.

    PubMed

    Parker, J C; Ivey, C L

    1997-12-01

    To separate the contributions of cellular and basement membrane components of the alveolar capillary barrier to the increased microvascular permeability induced by high pulmonary venous pressures (Ppv), we subjected isolated rat lungs to increases in Ppv, which increased capillary filtration coefficient (Kfc) without significant hemorrhage (31 cmH2O) and with obvious extravasation of red blood cells (43 cmH2O). Isoproterenol (20 microM) was infused in one group (Iso) to identify a reversible cellular component of injury, and residual blood volumes were measured to assess extravasation of red blood cells through ruptured basement membranes. In untreated lungs (High Ppv group), Kfc increased 6.2 +/- 1.3 and 38.3 +/- 15.2 times baseline during the 31 and 43 cmH2O Ppv states. In Iso lungs, Kfc was 36.2% (P < 0.05) and 64.3% of that in the High Ppv group at these Ppv states. Residual blood volumes calculated from tissue hemoglobin contents were significantly increased by 53-66% in the high Ppv groups, compared with low vascular pressure controls, but there was no significant difference between High Ppv and Iso groups. Thus isoproterenol significantly attenuated vascular pressure-induced Kfc increases at moderate Ppv, possibly because of an endothelial effect, but it did not affect red cell extravasation at higher vascular pressures.

  18. Phosphotyrosine phosphatase and tyrosine kinase inhibition modulate airway pressure-induced lung injury.

    PubMed

    Parker, J C; Ivey, C L; Tucker, A

    1998-11-01

    We determined whether drugs which modulate the state of protein tyrosine phosphorylation could alter the threshold for high airway pressure-induced microvascular injury in isolated perfused rat lungs. Lungs were ventilated for successive 30-min periods with peak inflation pressures (PIP) of 7, 20, 30, and 35 cmH2O followed by measurement of the capillary filtration coefficient (Kfc), a sensitive index of hydraulic conductance. In untreated control lungs, Kfc increased by 1.3- and 3.3-fold relative to baseline (7 cmH2O PIP) after ventilation with 30 and 35 cmH2O PIP. However, in lungs treated with 100 microM phenylarsine oxide (a phosphotyrosine phosphatase inhibitor), Kfc increased by 4.7- and 16.4-fold relative to baseline at these PIP values. In lungs treated with 50 microM genistein (a tyrosine kinase inhibitor), Kfc increased significantly only at 35 cmH2O PIP, and the three groups were significantly different from each other. Thus phosphotyrosine phosphatase inhibition increased the susceptibility of rat lungs to high-PIP injury, and tyrosine kinase inhibition attenuated the injury relative to the high-PIP control lungs.

  19. Negative-pressure-induced collector for a self-balance free-flow electrophoresis device.

    PubMed

    Yang, Cheng-Zhang; Yan, Jian; Zhang, Qiang; Guo, Chen-Gang; Kong, Fan-Zhi; Cao, Cheng-Xi; Fan, Liu-Yin; Jin, Xin-Qiao

    2014-06-01

    Uneven flow in free-flow electrophoresis (FFE) with a gravity-induced fraction collector caused by air bubbles in outlets and/or imbalance of the surface tension of collecting tubes would result in a poor separation. To solve these issues, this work describes a novel collector for FFE. The collector is composed of a self-balance unit, multisoft pipe flow controller, fraction collector, and vacuum pump. A negative pressure induced continuous air flow rapidly flowed through the self-balance unit, taking the background electrolyte and samples into the fraction collector. The developed collector has the following advantages: (i) supplying a stable and harmonious hydrodynamic environment in the separation chamber for FFE separation, (ii) effectively preventing background electrolyte and sample flow-back at the outlet of the chamber and improving the resolution, (iii) increasing the preparative scale of the separation, and (iv) simplifying the operation. In addition, the cost of the FFE device was reduced without using a multichannel peristaltic pump for sample collection. Finally, comparative FFE experiments on dyes, proteins, and cells were carried out. It is evident that the new developed collector could overcome the problems inherent in the previous gravity-induced self-balance collector.

  20. Pressure-Induced Polymerization of Carbon Monoxide: Disproportionation and Synthesis of an Energetic Lactonic Polymer

    SciTech Connect

    Evans, W.J.; Lipp, M.J.; Yoo, C.-S.; Cynn, H.; Herberg, J.L.; Maxwell, R.S.; Nicol, M.F.

    2008-10-02

    We have studied pressure-induced chemical reactions in carbon monoxide using both a diamond anvil cell and a modified large volume press. Our spectroscopic data reveal that carbon monoxide disproportionates into molecular CO{sub 2} and a solid lactone-type polymer; photochemically above 3.2 GPa, thermochemically above 5 GPa at 300 K, or at 3 GPa and {approx}2000 K as achieved by laser heating. The solid product can be recovered at ambient conditions with a high degree of conversion, measured to be up to 95% of the original CO. Its fundamental chemical structure includes {beta}-lactone and conjugated C=C, which can be considered a severely modified polymeric carbon suboxide with open ladders and smaller five-membered rings. The polymer is metastable at ambient conditions, spontaneously liberating CO{sub 2} gases exothermically. We find that the recovered polymer has a high energy density, 1-8 kJ/g, and is very combustible. We estimate the density of recovered CO polymer to be at least 1.65 g/cm{sup 3}.